Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:43: 5 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: ./LiAlGe.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 14 1419 1419 211 Max 52 52 15 1421 1421 213 Sum 1813 1813 511 51109 51109 7631 bravais-lattice index = 14 lattice parameter (alat) = 7.9886 a.u. unit-cell volume = 360.4885 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.988566 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 ) ( -1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 353 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028329 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028329 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028329 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028329 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028329 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028329 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028329 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028329 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028329 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028329 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028329 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028329 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028329 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028329 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028329 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028329 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028329 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028329 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028329 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028329 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028329 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028329 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028329 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028329 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028329 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028329 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028329 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028329 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028329 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028329 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028329 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028329 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028329 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028329 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028329 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028329 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028329 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028329 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028329 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028329 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028329 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028329 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028329 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028329 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028329 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028329 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028329 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028329 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028329 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028329 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028329 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028329 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028329 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028329 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028329 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028329 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028329 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028329 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028329 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028329 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028329 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028329 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028329 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028329 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028329 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028329 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028329 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028329 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028329 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028329 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028329 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028329 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028329 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028329 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028329 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028329 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028329 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028329 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028329 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028329 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028329 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028329 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028329 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028329 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028329 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028329 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028329 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028329 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028329 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028329 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028329 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028329 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028329 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028329 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028329 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028329 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028329 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028329 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028329 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028329 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028329 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028329 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028329 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028329 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028329 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028329 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028329 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028329 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028329 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028329 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028329 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028329 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028329 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028329 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028329 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028329 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028329 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028329 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028329 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028329 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028329 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028329 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028329 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028329 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028329 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028329 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028329 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028329 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028329 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028329 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028329 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028329 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028329 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028329 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028329 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028329 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028329 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028329 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028329 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028329 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028329 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028329 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028329 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028329 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028329 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028329 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028329 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028329 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028329 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028329 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028329 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028329 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028329 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028329 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028329 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028329 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028329 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028329 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028329 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028329 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028329 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028329 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028329 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028329 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028329 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028329 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028329 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028329 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028329 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028329 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028329 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028329 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028329 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028329 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028329 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028329 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028329 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028329 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028329 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028329 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028329 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028329 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028329 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028329 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028329 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028329 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028329 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028329 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028329 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028329 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028329 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028329 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028329 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028329 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028329 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028329 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028329 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028329 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028329 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028329 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028329 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028329 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028329 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028329 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028329 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028329 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028329 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028329 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028329 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028329 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028329 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028329 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028329 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028329 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028329 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028329 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028329 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028329 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028329 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028329 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028329 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028329 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028329 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028329 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028329 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028329 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028329 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028329 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028329 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028329 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028329 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028329 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028329 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028329 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028329 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028329 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028329 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 261) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 262) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028329 k( 263) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028329 k( 264) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028329 k( 265) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028329 k( 266) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028329 k( 267) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028329 k( 268) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028329 k( 269) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028329 k( 270) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028329 k( 271) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028329 k( 272) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028329 k( 273) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028329 k( 274) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028329 k( 275) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028329 k( 276) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028329 k( 277) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028329 k( 278) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028329 k( 279) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028329 k( 280) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028329 k( 281) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028329 k( 282) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028329 k( 283) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028329 k( 284) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028329 k( 285) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028329 k( 286) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028329 k( 287) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028329 k( 288) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028329 k( 289) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028329 k( 290) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028329 k( 291) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028329 k( 292) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028329 k( 293) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028329 k( 294) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028329 k( 295) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028329 k( 296) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028329 k( 297) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028329 k( 298) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028329 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 300) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 301) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028329 k( 302) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028329 k( 303) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028329 k( 304) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028329 k( 305) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028329 k( 306) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028329 k( 307) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028329 k( 308) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028329 k( 309) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028329 k( 310) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028329 k( 311) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028329 k( 312) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028329 k( 313) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028329 k( 314) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028329 k( 315) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028329 k( 316) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028329 k( 317) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028329 k( 318) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028329 k( 319) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028329 k( 320) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028329 k( 321) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028329 k( 322) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028329 k( 323) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028329 k( 324) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028329 k( 325) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028329 k( 326) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028329 k( 327) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028329 k( 328) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028329 k( 329) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028329 k( 330) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028329 k( 331) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028329 k( 332) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028329 k( 333) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 334) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 335) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028329 k( 336) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028329 k( 337) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028329 k( 338) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028329 k( 339) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028329 k( 340) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028329 k( 341) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028329 k( 342) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028329 k( 343) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028329 k( 344) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028329 k( 345) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028329 k( 346) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028329 k( 347) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028329 k( 348) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028329 k( 349) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028329 k( 350) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028329 k( 351) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028329 k( 352) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028329 k( 353) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028329 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0000000 0.0283019), wk = 0.0028329 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028329 k( 7) = ( 0.0566038 -0.0000000 0.0566038), wk = 0.0028329 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028329 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028329 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0000000 0.1132076), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028329 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028329 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028329 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028329 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028329 k( 21) = ( 0.1886792 -0.0000000 0.1886792), wk = 0.0028329 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028329 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028329 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028329 k( 25) = ( 0.2264151 -0.0000000 0.2264151), wk = 0.0028329 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028329 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028329 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028329 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028329 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028329 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028329 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028329 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028329 k( 34) = ( 0.3113207 0.0000000 0.3113207), wk = 0.0028329 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028329 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028329 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028329 k( 38) = ( 0.3490566 -0.0000000 0.3490566), wk = 0.0028329 k( 39) = ( 0.3584906 -0.0000000 0.3584906), wk = 0.0028329 k( 40) = ( 0.3679245 -0.0000000 0.3679245), wk = 0.0028329 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028329 k( 42) = ( 0.3867925 -0.0000000 0.3867924), wk = 0.0028329 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028329 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028329 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028329 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028329 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028329 k( 48) = ( 0.4433962 -0.0000000 0.4433962), wk = 0.0028329 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028329 k( 50) = ( 0.4622641 -0.0000000 0.4622641), wk = 0.0028329 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028329 k( 52) = ( 0.4811321 -0.0000000 0.4811321), wk = 0.0028329 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028329 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028329 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028329 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028329 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028329 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028329 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028329 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028329 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028329 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028329 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028329 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028329 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028329 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028329 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028329 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028329 k( 71) = ( 0.5000000 0.1481481 0.6481482), wk = 0.0028329 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028329 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028329 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028329 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028329 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028329 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028329 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028329 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028329 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028329 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028329 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028329 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028329 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028329 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028329 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028329 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028329 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028329 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028329 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028329 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028329 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028329 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028329 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028329 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028329 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028329 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028329 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028329 k( 101) = ( 0.3815789 0.3684210 0.7500000), wk = 0.0028329 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028329 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028329 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028329 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028329 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028329 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028329 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028329 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028329 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028329 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028329 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028329 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028329 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028329 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028329 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028329 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028329 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028329 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028329 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028329 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028329 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028329 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028329 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028329 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028329 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028329 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028329 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028329 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028329 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028329 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028329 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028329 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028329 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028329 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028329 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028329 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028329 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028329 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028329 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028329 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028329 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028329 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028329 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028329 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028329 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028329 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028329 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028329 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028329 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028329 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028329 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028329 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028329 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028329 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028329 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028329 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028329 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028329 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028329 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028329 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028329 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028329 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028329 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028329 k( 170) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0028329 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028329 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028329 k( 173) = ( 0.1413043 0.1413043 0.1413043), wk = 0.0028329 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028329 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028329 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028329 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028329 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028329 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028329 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028329 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028329 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028329 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028329 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028329 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028329 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028329 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028329 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028329 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028329 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028329 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028329 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028329 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028329 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028329 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028329 k( 196) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0028329 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028329 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028329 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028329 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028329 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028329 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028329 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028329 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028329 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028329 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028329 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028329 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028329 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028329 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028329 k( 213) = ( 0.5227273 0.4545454 0.5227273), wk = 0.0028329 k( 214) = ( 0.5265152 0.4469697 0.5265151), wk = 0.0028329 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028329 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028329 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028329 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028329 k( 219) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028329 k( 220) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028329 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028329 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028329 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028329 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028329 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028329 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028329 k( 227) = ( 0.5757576 0.3484848 0.5757576), wk = 0.0028329 k( 228) = ( 0.5795455 0.3409091 0.5795454), wk = 0.0028329 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028329 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028329 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028329 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028329 k( 233) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028329 k( 234) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0028329 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028329 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028329 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028329 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028329 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028329 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 242) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028329 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028329 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028329 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028329 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028329 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028329 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028329 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028329 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028329 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028329 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028329 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028329 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028329 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028329 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028329 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028329 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028329 k( 259) = ( 0.5065789 0.2500000 0.7434210), wk = 0.0028329 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 262) = ( 0.5000000 0.2565789 0.7434210), wk = 0.0028329 k( 263) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028329 k( 264) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028329 k( 265) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028329 k( 266) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028329 k( 267) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028329 k( 268) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028329 k( 269) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028329 k( 270) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028329 k( 271) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028329 k( 272) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028329 k( 273) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028329 k( 274) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028329 k( 275) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028329 k( 276) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028329 k( 277) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028329 k( 278) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028329 k( 279) = ( 0.5000000 0.3684210 0.6315789), wk = 0.0028329 k( 280) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028329 k( 281) = ( 0.5000000 0.3815789 0.6184210), wk = 0.0028329 k( 282) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028329 k( 283) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028329 k( 284) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028329 k( 285) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028329 k( 286) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028329 k( 287) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028329 k( 288) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028329 k( 289) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028329 k( 290) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028329 k( 291) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028329 k( 292) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028329 k( 293) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028329 k( 294) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028329 k( 295) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028329 k( 296) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028329 k( 297) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028329 k( 298) = ( 0.5000000 0.4934210 0.5065789), wk = 0.0028329 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 301) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028329 k( 302) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028329 k( 303) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028329 k( 304) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028329 k( 305) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028329 k( 306) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028329 k( 307) = ( 0.4734849 0.4734848 0.5530303), wk = 0.0028329 k( 308) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028329 k( 309) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028329 k( 310) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028329 k( 311) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028329 k( 312) = ( 0.4545455 0.4545454 0.5909091), wk = 0.0028329 k( 313) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028329 k( 314) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028329 k( 315) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028329 k( 316) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028329 k( 317) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028329 k( 318) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028329 k( 319) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028329 k( 320) = ( 0.4242424 0.4242424 0.6515151), wk = 0.0028329 k( 321) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028329 k( 322) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028329 k( 323) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028329 k( 324) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028329 k( 325) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028329 k( 326) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0028329 k( 327) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028329 k( 328) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028329 k( 329) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028329 k( 330) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028329 k( 331) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028329 k( 332) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028329 k( 333) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 334) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 335) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028329 k( 336) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028329 k( 337) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028329 k( 338) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028329 k( 339) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028329 k( 340) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028329 k( 341) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028329 k( 342) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028329 k( 343) = ( 0.5657895 0.1315789 0.5657895), wk = 0.0028329 k( 344) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028329 k( 345) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028329 k( 346) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028329 k( 347) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028329 k( 348) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028329 k( 349) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028329 k( 350) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028329 k( 351) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028329 k( 352) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028329 k( 353) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 Dense grid: 51109 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 362, 18) NL pseudopotentials 0.17 Mb ( 181, 62) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1420) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 362, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 62, 2, 18) The potential is recalculated from file : ./LiAlGe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.4 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.3 secs Computing kpt #: 10 total cpu time spent up to now is 4.6 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.1 secs Computing kpt #: 13 total cpu time spent up to now is 5.3 secs Computing kpt #: 14 total cpu time spent up to now is 5.5 secs Computing kpt #: 15 total cpu time spent up to now is 5.7 secs Computing kpt #: 16 total cpu time spent up to now is 5.9 secs Computing kpt #: 17 total cpu time spent up to now is 6.1 secs Computing kpt #: 18 total cpu time spent up to now is 6.3 secs Computing kpt #: 19 total cpu time spent up to now is 6.6 secs Computing kpt #: 20 total cpu time spent up to now is 6.9 secs Computing kpt #: 21 total cpu time spent up to now is 7.1 secs Computing kpt #: 22 total cpu time spent up to now is 7.4 secs Computing kpt #: 23 total cpu time spent up to now is 7.6 secs Computing kpt #: 24 total cpu time spent up to now is 7.8 secs Computing kpt #: 25 total cpu time spent up to now is 8.0 secs Computing kpt #: 26 total cpu time spent up to now is 8.2 secs Computing kpt #: 27 total cpu time spent up to now is 8.5 secs Computing kpt #: 28 total cpu time spent up to now is 8.7 secs Computing kpt #: 29 total cpu time spent up to now is 8.9 secs Computing kpt #: 30 total cpu time spent up to now is 9.2 secs Computing kpt #: 31 total cpu time spent up to now is 9.4 secs Computing kpt #: 32 total cpu time spent up to now is 9.7 secs Computing kpt #: 33 total cpu time spent up to now is 9.9 secs Computing kpt #: 34 total cpu time spent up to now is 10.2 secs Computing kpt #: 35 total cpu time spent up to now is 10.4 secs Computing kpt #: 36 total cpu time spent up to now is 10.7 secs Computing kpt #: 37 total cpu time spent up to now is 10.9 secs Computing kpt #: 38 total cpu time spent up to now is 11.2 secs Computing kpt #: 39 total cpu time spent up to now is 11.4 secs Computing kpt #: 40 total cpu time spent up to now is 11.7 secs Computing kpt #: 41 total cpu time spent up to now is 11.9 secs Computing kpt #: 42 total cpu time spent up to now is 12.2 secs Computing kpt #: 43 total cpu time spent up to now is 12.4 secs Computing kpt #: 44 total cpu time spent up to now is 12.6 secs Computing kpt #: 45 total cpu time spent up to now is 12.8 secs Computing kpt #: 46 total cpu time spent up to now is 13.1 secs Computing kpt #: 47 total cpu time spent up to now is 13.3 secs Computing kpt #: 48 total cpu time spent up to now is 13.6 secs Computing kpt #: 49 total cpu time spent up to now is 13.9 secs Computing kpt #: 50 total cpu time spent up to now is 14.2 secs Computing kpt #: 51 total cpu time spent up to now is 14.5 secs Computing kpt #: 52 total cpu time spent up to now is 14.8 secs Computing kpt #: 53 total cpu time spent up to now is 15.1 secs Computing kpt #: 54 total cpu time spent up to now is 15.4 secs Computing kpt #: 55 total cpu time spent up to now is 15.6 secs Computing kpt #: 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20.0 secs Computing kpt #: 72 total cpu time spent up to now is 20.3 secs Computing kpt #: 73 total cpu time spent up to now is 20.5 secs Computing kpt #: 74 total cpu time spent up to now is 20.8 secs Computing kpt #: 75 total cpu time spent up to now is 21.0 secs Computing kpt #: 76 total cpu time spent up to now is 21.3 secs Computing kpt #: 77 total cpu time spent up to now is 21.5 secs Computing kpt #: 78 total cpu time spent up to now is 21.8 secs Computing kpt #: 79 total cpu time spent up to now is 22.0 secs Computing kpt #: 80 total cpu time spent up to now is 22.3 secs Computing kpt #: 81 total cpu time spent up to now is 22.5 secs Computing kpt #: 82 total cpu time spent up to now is 22.8 secs Computing kpt #: 83 total cpu time spent up to now is 23.0 secs Computing kpt #: 84 total cpu time spent up to now is 23.3 secs Computing kpt #: 85 total cpu time spent up to now is 23.5 secs Computing kpt #: 86 total cpu time spent up to now is 23.8 secs Computing kpt #: 87 total cpu 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Computing kpt #: 103 total cpu time spent up to now is 29.0 secs Computing kpt #: 104 total cpu time spent up to now is 29.3 secs Computing kpt #: 105 total cpu time spent up to now is 29.6 secs Computing kpt #: 106 total cpu time spent up to now is 29.9 secs Computing kpt #: 107 total cpu time spent up to now is 30.2 secs Computing kpt #: 108 total cpu time spent up to now is 30.4 secs Computing kpt #: 109 total cpu time spent up to now is 30.7 secs Computing kpt #: 110 total cpu time spent up to now is 30.9 secs Computing kpt #: 111 total cpu time spent up to now is 31.2 secs Computing kpt #: 112 total cpu time spent up to now is 31.4 secs Computing kpt #: 113 total cpu time spent up to now is 31.7 secs Computing kpt #: 114 total cpu time spent up to now is 32.1 secs Computing kpt #: 115 total cpu time spent up to now is 32.4 secs Computing kpt #: 116 total cpu time spent up to now is 32.7 secs Computing kpt #: 117 total cpu time spent up to now is 33.0 secs Computing kpt #: 118 total cpu time spent up to now is 33.3 secs Computing kpt #: 119 total cpu time spent up to now is 33.5 secs Computing kpt #: 120 total cpu time spent up to now is 33.8 secs Computing kpt #: 121 total cpu time spent up to now is 34.1 secs Computing kpt #: 122 total cpu time spent up to now is 34.4 secs Computing kpt #: 123 total cpu time spent up to now is 34.8 secs Computing kpt #: 124 total cpu time spent up to now is 35.1 secs Computing kpt #: 125 total cpu time spent up to now is 35.4 secs Computing kpt #: 126 total cpu time spent up to now is 35.6 secs Computing kpt #: 127 total cpu time spent up to now is 35.9 secs Computing kpt #: 128 total cpu time spent up to now is 36.1 secs Computing kpt #: 129 total cpu time spent up to now is 36.4 secs Computing kpt #: 130 total cpu time spent up to now is 36.7 secs Computing kpt #: 131 total cpu time spent up to now is 37.0 secs Computing kpt #: 132 total cpu time spent up to now is 37.3 secs Computing kpt #: 133 total cpu time spent up to now is 37.6 secs Computing kpt #: 134 total cpu time spent up to now is 37.8 secs Computing kpt #: 135 total cpu time spent up to now is 38.0 secs Computing kpt #: 136 total cpu time spent up to now is 38.3 secs Computing kpt #: 137 total cpu time spent up to now is 38.5 secs Computing kpt #: 138 total cpu time spent up to now is 38.8 secs Computing kpt #: 139 total cpu time spent up to now is 39.0 secs Computing kpt #: 140 total cpu time spent up to now is 39.2 secs Computing kpt #: 141 total cpu time spent up to now is 39.5 secs Computing kpt #: 142 total cpu time spent up to now is 39.7 secs Computing kpt #: 143 total cpu time spent up to now is 40.0 secs Computing kpt #: 144 total cpu time spent up to now is 40.2 secs Computing kpt #: 145 total cpu time spent up to now is 40.5 secs Computing kpt #: 146 total cpu time spent up to now is 40.7 secs Computing kpt #: 147 total cpu time spent up to now is 41.0 secs Computing kpt #: 148 total cpu time spent up to now is 41.2 secs Computing kpt #: 149 total cpu time spent up to now is 41.5 secs Computing kpt #: 150 total cpu time spent up to now is 41.7 secs Computing kpt #: 151 total cpu time spent up to now is 42.0 secs Computing kpt #: 152 total cpu time spent up to now is 42.2 secs Computing kpt #: 153 total cpu time spent up to now is 42.5 secs Computing kpt #: 154 total cpu time spent up to now is 42.7 secs Computing kpt #: 155 total cpu time spent up to now is 42.9 secs Computing kpt #: 156 total cpu time spent up to now is 43.1 secs Computing kpt #: 157 total cpu time spent up to now is 43.3 secs Computing kpt #: 158 total cpu time spent up to now is 43.6 secs Computing kpt #: 159 total cpu time spent up to now is 43.8 secs Computing kpt #: 160 total cpu time spent up to now is 44.1 secs Computing kpt #: 161 total cpu time spent up to now is 44.3 secs Computing kpt #: 162 total cpu time spent up to now is 44.5 secs Computing kpt #: 163 total cpu time spent up to now is 44.8 secs Computing kpt #: 164 total cpu time spent up to now is 45.0 secs Computing kpt #: 165 total cpu time spent up to now is 45.3 secs Computing kpt #: 166 total cpu time spent up to now is 45.5 secs Computing kpt #: 167 total cpu time spent up to now is 45.8 secs Computing kpt #: 168 total cpu time spent up to now is 46.0 secs Computing kpt #: 169 total cpu time spent up to now is 46.2 secs Computing kpt #: 170 total cpu time spent up to now is 46.5 secs Computing kpt #: 171 total cpu time spent up to now is 46.7 secs Computing kpt #: 172 total cpu time spent up to now is 47.0 secs Computing kpt #: 173 total cpu time spent up to now is 47.3 secs Computing kpt #: 174 total cpu time spent up to now is 47.5 secs Computing kpt #: 175 total cpu time spent up to now is 47.8 secs Computing kpt #: 176 total cpu time spent up to now is 48.0 secs Computing kpt #: 177 total cpu time spent up to now is 48.3 secs Computing kpt #: 178 total cpu time spent up to now is 48.6 secs Computing kpt #: 179 total cpu time spent up to now is 48.8 secs Computing kpt #: 180 total cpu time spent up to now is 49.0 secs Computing kpt #: 181 total cpu time spent up to now is 49.3 secs Computing kpt #: 182 total cpu time spent up to now is 49.6 secs Computing kpt #: 183 total cpu time spent up to now is 49.9 secs Computing kpt #: 184 total cpu time spent up to now is 50.2 secs Computing kpt #: 185 total cpu time spent up to now is 50.4 secs Computing kpt #: 186 total cpu time spent up to now is 50.7 secs Computing kpt #: 187 total cpu time spent up to now is 51.0 secs Computing kpt #: 188 total cpu time spent up to now is 51.2 secs Computing kpt #: 189 total cpu time spent up to now is 51.5 secs Computing kpt #: 190 total cpu time spent up to now is 51.8 secs Computing kpt #: 191 total cpu time spent up to now is 52.0 secs Computing kpt #: 192 total cpu time spent up to now is 52.2 secs Computing kpt #: 193 total cpu time spent up to now is 52.5 secs Computing kpt #: 194 total cpu time spent up to now is 52.8 secs Computing kpt #: 195 total cpu time spent up to now is 53.0 secs Computing kpt #: 196 total cpu time spent up to now is 53.2 secs Computing kpt #: 197 total cpu time spent up to now is 53.5 secs Computing kpt #: 198 total cpu time spent up to now is 53.8 secs Computing kpt #: 199 total cpu time spent up to now is 54.0 secs Computing kpt #: 200 total cpu time spent up to now is 54.2 secs Computing kpt #: 201 total cpu time spent up to now is 54.4 secs Computing kpt #: 202 total cpu time spent up to now is 54.7 secs Computing kpt #: 203 total cpu time spent up to now is 54.9 secs Computing kpt #: 204 total cpu time spent up to now is 55.2 secs Computing kpt #: 205 total cpu time spent up to now is 55.5 secs Computing kpt #: 206 total cpu time spent up to now is 55.7 secs Computing kpt #: 207 total cpu time spent up to now is 56.0 secs Computing kpt #: 208 total cpu time spent up to now is 56.2 secs Computing kpt #: 209 total cpu time spent up to now is 56.4 secs Computing kpt #: 210 total cpu time spent up to now is 56.7 secs Computing kpt #: 211 total cpu time spent up to now is 56.9 secs Computing kpt #: 212 total cpu time spent up to now is 57.2 secs Computing kpt #: 213 total cpu time spent up to now is 57.4 secs Computing kpt #: 214 total cpu time spent up to now is 57.6 secs Computing kpt #: 215 total cpu time spent up to now is 57.9 secs Computing kpt #: 216 total cpu time spent up to now is 58.2 secs Computing kpt #: 217 total cpu time spent up to now is 58.4 secs Computing kpt #: 218 total cpu time spent up to now is 58.7 secs Computing kpt #: 219 total cpu time spent up to now is 59.0 secs Computing kpt #: 220 total cpu time spent up to now is 59.3 secs Computing kpt #: 221 total cpu time spent up to now is 59.6 secs Computing kpt #: 222 total cpu time spent up to now is 59.9 secs Computing kpt #: 223 total cpu time spent up to now is 60.1 secs Computing kpt #: 224 total cpu time spent up to now is 60.4 secs Computing kpt #: 225 total cpu time spent up to now is 60.7 secs Computing kpt #: 226 total cpu time spent up to now is 61.0 secs Computing kpt #: 227 total cpu time spent up to now is 61.2 secs Computing kpt #: 228 total cpu time spent up to now is 61.5 secs Computing kpt #: 229 total cpu time spent up to now is 61.8 secs Computing kpt #: 230 total cpu time spent up to now is 62.0 secs Computing kpt #: 231 total cpu time spent up to now is 62.2 secs Computing kpt #: 232 total cpu time spent up to now is 62.5 secs Computing kpt #: 233 total cpu time spent up to now is 62.7 secs Computing kpt #: 234 total cpu time spent up to now is 63.0 secs Computing kpt #: 235 total cpu time spent up to now is 63.3 secs Computing kpt #: 236 total cpu time spent up to now is 63.6 secs Computing kpt #: 237 total cpu time spent up to now is 63.9 secs Computing kpt #: 238 total cpu time spent up to now is 64.2 secs Computing kpt #: 239 total cpu time spent up to now is 64.4 secs Computing kpt #: 240 total cpu time spent up to now is 64.7 secs Computing kpt #: 241 total cpu time spent up to now is 65.0 secs Computing kpt #: 242 total cpu time spent up to now is 65.3 secs Computing kpt #: 243 total cpu time spent up to now is 65.5 secs Computing kpt #: 244 total cpu time spent up to now is 65.7 secs Computing kpt #: 245 total cpu time spent up to now is 66.0 secs Computing kpt #: 246 total cpu time spent up to now is 66.2 secs Computing kpt #: 247 total cpu time spent up to now is 68.6 secs Computing kpt #: 248 total cpu time spent up to now is 68.8 secs Computing kpt #: 249 total cpu time spent up to now is 69.0 secs Computing kpt #: 250 total cpu time spent up to now is 69.3 secs Computing kpt #: 251 total cpu time spent up to now is 69.6 secs Computing kpt #: 252 total cpu time spent up to now is 69.8 secs Computing kpt #: 253 total cpu time spent up to now is 70.0 secs Computing kpt #: 254 total cpu time spent up to now is 70.2 secs Computing kpt #: 255 total cpu time spent up to now is 70.4 secs Computing kpt #: 256 total cpu time spent up to now is 70.6 secs Computing kpt #: 257 total cpu time spent up to now is 70.9 secs Computing kpt #: 258 total cpu time spent up to now is 71.1 secs Computing kpt #: 259 total cpu time spent up to now is 71.4 secs Computing kpt #: 260 total cpu time spent up to now is 71.6 secs Computing kpt #: 261 total cpu time spent up to now is 71.8 secs Computing kpt #: 262 total cpu time spent up to now is 72.0 secs Computing kpt #: 263 total cpu time spent up to now is 72.2 secs Computing kpt #: 264 total cpu time spent up to now is 72.5 secs Computing kpt #: 265 total cpu time spent up to now is 72.7 secs Computing kpt #: 266 total cpu time spent up to now is 73.0 secs Computing kpt #: 267 total cpu time spent up to now is 73.3 secs Computing kpt #: 268 total cpu time spent up to now is 73.6 secs Computing kpt #: 269 total cpu time spent up to now is 73.8 secs Computing kpt #: 270 total cpu time spent up to now is 74.0 secs Computing kpt #: 271 total cpu time spent up to now is 74.3 secs Computing kpt #: 272 total cpu time spent up to now is 74.6 secs Computing kpt #: 273 total cpu time spent up to now is 74.8 secs Computing kpt #: 274 total cpu time spent up to now is 75.1 secs Computing kpt #: 275 total cpu time spent up to now is 75.3 secs Computing kpt #: 276 total cpu time spent up to now is 75.6 secs Computing kpt #: 277 total cpu time spent up to now is 75.8 secs Computing kpt #: 278 total cpu time spent up to now is 76.1 secs Computing kpt #: 279 total cpu time spent up to now is 76.3 secs Computing kpt #: 280 total cpu time spent up to now is 76.6 secs Computing kpt #: 281 total cpu time spent up to now is 76.9 secs Computing kpt #: 282 total cpu time spent up to now is 77.1 secs Computing kpt #: 283 total cpu time spent up to now is 77.4 secs Computing kpt #: 284 total cpu time spent up to now is 77.6 secs Computing kpt #: 285 total cpu time spent up to now is 77.9 secs Computing kpt #: 286 total cpu time spent up to now is 78.1 secs Computing kpt #: 287 total cpu time spent up to now is 78.4 secs Computing kpt #: 288 total cpu time spent up to now is 78.7 secs Computing kpt #: 289 total cpu time spent up to now is 78.9 secs Computing kpt #: 290 total cpu time spent up to now is 79.2 secs Computing kpt #: 291 total cpu time spent up to now is 79.4 secs Computing kpt #: 292 total cpu time spent up to now is 79.7 secs Computing kpt #: 293 total cpu time spent up to now is 80.0 secs Computing kpt #: 294 total cpu time spent up to now is 80.2 secs Computing kpt #: 295 total cpu time spent up to now is 80.5 secs Computing kpt #: 296 total cpu time spent up to now is 80.7 secs Computing kpt #: 297 total cpu time spent up to now is 81.0 secs Computing kpt #: 298 total cpu time spent up to now is 81.2 secs Computing kpt #: 299 total cpu time spent up to now is 81.4 secs Computing kpt #: 300 total cpu time spent up to now is 81.7 secs Computing kpt #: 301 total cpu time spent up to now is 81.9 secs Computing kpt #: 302 total cpu time spent up to now is 82.2 secs Computing kpt #: 303 total cpu time spent up to now is 82.4 secs Computing kpt #: 304 total cpu time spent up to now is 82.6 secs Computing kpt #: 305 total cpu time spent up to now is 82.9 secs Computing kpt #: 306 total cpu time spent up to now is 83.2 secs Computing kpt #: 307 total cpu time spent up to now is 83.4 secs Computing kpt #: 308 total cpu time spent up to now is 83.6 secs Computing kpt #: 309 total cpu time spent up to now is 83.9 secs Computing kpt #: 310 total cpu time spent up to now is 84.1 secs Computing kpt #: 311 total cpu time spent up to now is 84.4 secs Computing kpt #: 312 total cpu time spent up to now is 84.6 secs Computing kpt #: 313 total cpu time spent up to now is 84.9 secs Computing kpt #: 314 total cpu time spent up to now is 85.2 secs Computing kpt #: 315 total cpu time spent up to now is 85.5 secs Computing kpt #: 316 total cpu time spent up to now is 85.8 secs Computing kpt #: 317 total cpu time spent up to now is 86.0 secs Computing kpt #: 318 total cpu time spent up to now is 86.3 secs Computing kpt #: 319 total cpu time spent up to now is 86.6 secs Computing kpt #: 320 total cpu time spent up to now is 86.9 secs Computing kpt #: 321 total cpu time spent up to now is 87.2 secs Computing kpt #: 322 total cpu time spent up to now is 87.4 secs Computing kpt #: 323 total cpu time spent up to now is 87.7 secs Computing kpt #: 324 total cpu time spent up to now is 88.0 secs Computing kpt #: 325 total cpu time spent up to now is 88.3 secs Computing kpt #: 326 total cpu time spent up to now is 88.5 secs Computing kpt #: 327 total cpu time spent up to now is 88.8 secs Computing kpt #: 328 total cpu time spent up to now is 89.1 secs Computing kpt #: 329 total cpu time spent up to now is 89.4 secs Computing kpt #: 330 total cpu time spent up to now is 89.6 secs Computing kpt #: 331 total cpu time spent up to now is 89.9 secs Computing kpt #: 332 total cpu time spent up to now is 90.2 secs Computing kpt #: 333 total cpu time spent up to now is 90.4 secs Computing kpt #: 334 total cpu time spent up to now is 90.7 secs Computing kpt #: 335 total cpu time spent up to now is 91.0 secs Computing kpt #: 336 total cpu time spent up to now is 91.3 secs Computing kpt #: 337 total cpu time spent up to now is 91.6 secs Computing kpt #: 338 total cpu time spent up to now is 91.8 secs Computing kpt #: 339 total cpu time spent up to now is 92.1 secs Computing kpt #: 340 total cpu time spent up to now is 92.4 secs Computing kpt #: 341 total cpu time spent up to now is 92.7 secs Computing kpt #: 342 total cpu time spent up to now is 93.0 secs Computing kpt #: 343 total cpu time spent up to now is 93.2 secs Computing kpt #: 344 total cpu time spent up to now is 93.5 secs Computing kpt #: 345 total cpu time spent up to now is 93.7 secs Computing kpt #: 346 total cpu time spent up to now is 94.0 secs Computing kpt #: 347 total cpu time spent up to now is 94.3 secs Computing kpt #: 348 total cpu time spent up to now is 94.6 secs Computing kpt #: 349 total cpu time spent up to now is 94.9 secs Computing kpt #: 350 total cpu time spent up to now is 95.1 secs Computing kpt #: 351 total cpu time spent up to now is 95.4 secs Computing kpt #: 352 total cpu time spent up to now is 95.7 secs Computing kpt #: 353 total cpu time spent up to now is 95.9 secs ethr = 1.00E-07, avg # of iterations = 13.7 total cpu time spent up to now is 95.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -41.0174 -41.0174 -5.2681 -5.2681 5.4066 5.4066 5.6165 5.6165 5.6165 5.6165 6.9356 6.9356 7.4821 7.4821 7.5111 7.5111 7.5111 7.5111 k = 0.0094-0.0054 0.0077 ( 6375 PWs) bands (ev): -41.0174 -41.0174 -5.2669 -5.2669 5.3964 5.3964 5.6013 5.6013 5.6082 5.6082 6.9529 6.9529 7.4876 7.4876 7.5148 7.5148 7.5205 7.5205 k = 0.0189-0.0109 0.0154 ( 6363 PWs) bands (ev): -41.0174 -41.0174 -5.2635 -5.2635 5.3654 5.3654 5.5588 5.5588 5.5837 5.5837 7.0017 7.0017 7.4942 7.4942 7.5357 7.5357 7.5485 7.5485 k = 0.0283-0.0163 0.0231 ( 6355 PWs) bands (ev): -41.0174 -41.0174 -5.2579 -5.2579 5.3132 5.3132 5.4972 5.4972 5.5446 5.5446 7.0745 7.0745 7.4956 7.4956 7.5797 7.5797 7.5939 7.5939 k = 0.0377-0.0218 0.0308 ( 6347 PWs) bands (ev): -41.0174 -41.0174 -5.2499 -5.2499 5.2396 5.2396 5.4252 5.4252 5.4929 5.4929 7.1613 7.1613 7.4983 7.4983 7.6410 7.6410 7.6551 7.6551 k = 0.0472-0.0272 0.0385 ( 6343 PWs) bands (ev): -41.0174 -41.0174 -5.2397 -5.2397 5.1462 5.1462 5.3488 5.3488 5.4309 5.4309 7.2477 7.2477 7.5117 7.5117 7.7160 7.7160 7.7304 7.7304 k = 0.0566-0.0327 0.0462 ( 6327 PWs) bands (ev): -41.0173 -41.0173 -5.2273 -5.2273 5.0372 5.0372 5.2701 5.2701 5.3606 5.3606 7.3118 7.3118 7.5534 7.5534 7.8023 7.8023 7.8178 7.8178 k = 0.0660-0.0381 0.0539 ( 6327 PWs) bands (ev): -41.0173 -41.0173 -5.2126 -5.2126 4.9172 4.9172 5.1893 5.1893 5.2841 5.2841 7.3384 7.3384 7.6350 7.6350 7.8979 7.8979 7.9152 7.9152 k = 0.0755-0.0436 0.0616 ( 6323 PWs) bands (ev): -41.0173 -41.0173 -5.1956 -5.1956 4.7897 4.7897 5.1065 5.1065 5.2030 5.2030 7.3385 7.3385 7.7426 7.7426 8.0014 8.0014 8.0209 8.0209 k = 0.0849-0.0490 0.0693 ( 6319 PWs) bands (ev): -41.0173 -41.0173 -5.1765 -5.1765 4.6572 4.6572 5.0218 5.0218 5.1185 5.1185 7.3258 7.3258 7.8599 7.8599 8.1115 8.1115 8.1333 8.1333 k = 0.0943-0.0545 0.0770 ( 6331 PWs) bands (ev): -41.0173 -41.0173 -5.1550 -5.1550 4.5215 4.5215 4.9356 4.9356 5.0317 5.0317 7.3062 7.3062 7.9781 7.9781 8.2272 8.2272 8.2513 8.2513 k = 0.1038-0.0599 0.0847 ( 6335 PWs) bands (ev): -41.0173 -41.0173 -5.1314 -5.1314 4.3834 4.3834 4.8485 4.8485 4.9435 4.9435 7.2824 7.2824 8.0914 8.0914 8.3474 8.3474 8.3740 8.3740 k = 0.1132-0.0654 0.0924 ( 6335 PWs) bands (ev): -41.0173 -41.0173 -5.1056 -5.1056 4.2439 4.2439 4.7608 4.7608 4.8546 4.8546 7.2555 7.2555 8.1946 8.1946 8.4714 8.4714 8.5005 8.5005 k = 0.1226-0.0708 0.1001 ( 6343 PWs) bands (ev): -41.0173 -41.0173 -5.0776 -5.0776 4.1033 4.1033 4.6730 4.6730 4.7655 4.7655 7.2262 7.2262 8.2819 8.2819 8.5983 8.5983 8.6302 8.6302 k = 0.1321-0.0763 0.1078 ( 6346 PWs) bands (ev): -41.0173 -41.0173 -5.0474 -5.0474 3.9622 3.9622 4.5855 4.5855 4.6766 4.6766 7.1950 7.1950 8.3471 8.3471 8.7277 8.7277 8.7625 8.7625 k = 0.1415-0.0817 0.1155 ( 6346 PWs) bands (ev): -41.0173 -41.0173 -5.0151 -5.0151 3.8208 3.8208 4.4986 4.4986 4.5883 4.5883 7.1620 7.1620 8.3845 8.3845 8.8593 8.8593 8.8971 8.8971 k = 0.1509-0.0871 0.1232 ( 6342 PWs) bands (ev): -41.0172 -41.0172 -4.9807 -4.9807 3.6792 3.6792 4.4126 4.4126 4.5010 4.5010 7.1275 7.1275 8.3904 8.3904 8.9929 8.9929 9.0336 9.0336 k = 0.1604-0.0926 0.1309 ( 6346 PWs) bands (ev): -41.0172 -41.0172 -4.9441 -4.9441 3.5377 3.5377 4.3276 4.3276 4.4148 4.4148 7.0918 7.0918 8.3651 8.3651 9.1282 9.1282 9.1717 9.1717 k = 0.1698-0.0980 0.1387 ( 6342 PWs) bands (ev): -41.0172 -41.0172 -4.9054 -4.9054 3.3964 3.3964 4.2439 4.2439 4.3299 4.3299 7.0548 7.0548 8.3127 8.3127 9.2651 9.2651 9.3111 9.3111 k = 0.1792-0.1035 0.1464 ( 6342 PWs) bands (ev): -41.0172 -41.0172 -4.8647 -4.8647 3.2554 3.2554 4.1617 4.1617 4.2466 4.2466 7.0166 7.0166 8.2391 8.2391 9.4032 9.4032 9.4515 9.4515 k = 0.1887-0.1089 0.1541 ( 6334 PWs) bands (ev): -41.0172 -41.0172 -4.8220 -4.8220 3.1147 3.1147 4.0811 4.0811 4.1649 4.1649 6.9773 6.9773 8.1506 8.1506 9.5423 9.5423 9.5927 9.5927 k = 0.1981-0.1144 0.1618 ( 6342 PWs) bands (ev): -41.0172 -41.0172 -4.7773 -4.7773 2.9746 2.9746 4.0022 4.0022 4.0850 4.0850 6.9368 6.9368 8.0527 8.0527 9.6824 9.6824 9.7347 9.7347 k = 0.2075-0.1198 0.1695 ( 6338 PWs) bands (ev): -41.0171 -41.0171 -4.7306 -4.7306 2.8349 2.8349 3.9251 3.9251 4.0070 4.0070 6.8951 6.8951 7.9494 7.9494 9.8231 9.8231 9.8772 9.8772 k = 0.2170-0.1253 0.1772 ( 6346 PWs) bands (ev): -41.0171 -41.0171 -4.6821 -4.6821 2.6959 2.6959 3.8499 3.8499 3.9310 3.9310 6.8520 6.8520 7.8440 7.8440 9.9644 9.9644 10.0201 10.0201 k = 0.2264-0.1307 0.1849 ( 6354 PWs) bands (ev): -41.0171 -41.0171 -4.6316 -4.6316 2.5576 2.5576 3.7768 3.7768 3.8570 3.8570 6.8073 6.8073 7.7390 7.7390 10.1062 10.1062 10.1633 10.1633 k = 0.2358-0.1362 0.1926 ( 6366 PWs) bands (ev): -41.0171 -41.0171 -4.5794 -4.5794 2.4200 2.4200 3.7057 3.7057 3.7852 3.7852 6.7609 6.7609 7.6362 7.6362 10.2483 10.2483 10.3068 10.3068 k = 0.2453-0.1416 0.2003 ( 6374 PWs) bands (ev): -41.0171 -41.0171 -4.5254 -4.5254 2.2833 2.2833 3.6367 3.6367 3.7155 3.7155 6.7125 6.7125 7.5370 7.5370 10.3906 10.3906 10.4504 10.4504 k = 0.2547-0.1471 0.2080 ( 6374 PWs) bands (ev): -41.0171 -41.0171 -4.4697 -4.4697 2.1475 2.1475 3.5699 3.5699 3.6481 3.6481 6.6620 6.6620 7.4427 7.4427 10.5332 10.5332 10.5941 10.5941 k = 0.2642-0.1525 0.2157 ( 6366 PWs) bands (ev): -41.0171 -41.0171 -4.4124 -4.4124 2.0128 2.0128 3.5054 3.5054 3.5829 3.5829 6.6090 6.6090 7.3541 7.3541 10.6760 10.6760 10.7379 10.7379 k = 0.2736-0.1580 0.2234 ( 6346 PWs) bands (ev): -41.0170 -41.0170 -4.3536 -4.3536 1.8792 1.8792 3.4431 3.4431 3.5201 3.5201 6.5537 6.5537 7.2718 7.2718 10.8190 10.8190 10.8818 10.8818 k = 0.2830-0.1634 0.2311 ( 6362 PWs) bands (ev): -41.0170 -41.0170 -4.2933 -4.2933 1.7468 1.7468 3.3832 3.3832 3.4596 3.4596 6.4959 6.4959 7.1963 7.1963 10.9621 10.9621 11.0258 11.0258 k = 0.2925-0.1688 0.2388 ( 6362 PWs) bands (ev): -41.0170 -41.0170 -4.2318 -4.2318 1.6158 1.6158 3.3256 3.3256 3.4015 3.4015 6.4360 6.4360 7.1275 7.1275 11.1054 11.1054 11.1699 11.1699 k = 0.3019-0.1743 0.2465 ( 6354 PWs) bands (ev): -41.0170 -41.0170 -4.1690 -4.1690 1.4864 1.4864 3.2704 3.2704 3.3459 3.3459 6.3744 6.3744 7.0653 7.0653 11.2489 11.2489 11.3141 11.3141 k = 0.3113-0.1797 0.2542 ( 6354 PWs) bands (ev): -41.0170 -41.0170 -4.1051 -4.1051 1.3587 1.3587 3.2177 3.2177 3.2927 3.2927 6.3116 6.3116 7.0094 7.0094 11.3926 11.3926 11.4585 11.4585 k = 0.3208-0.1852 0.2619 ( 6362 PWs) bands (ev): -41.0169 -41.0169 -4.0403 -4.0403 1.2328 1.2328 3.1674 3.1674 3.2419 3.2419 6.2485 6.2485 6.9592 6.9592 11.5366 11.5366 11.6031 11.6031 k = 0.3302-0.1906 0.2696 ( 6374 PWs) bands (ev): -41.0169 -41.0169 -3.9748 -3.9748 1.1091 1.1091 3.1195 3.1195 3.1937 3.1937 6.1855 6.1855 6.9142 6.9142 11.6810 11.6810 11.7480 11.7480 k = 0.3396-0.1961 0.2773 ( 6366 PWs) bands (ev): -41.0169 -41.0169 -3.9087 -3.9087 0.9877 0.9877 3.0741 3.0741 3.1480 3.1480 6.1235 6.1235 6.8739 6.8739 11.8257 11.8257 11.8932 11.8932 k = 0.3491-0.2015 0.2850 ( 6358 PWs) bands (ev): -41.0169 -41.0169 -3.8423 -3.8423 0.8689 0.8689 3.0313 3.0313 3.1048 3.1048 6.0630 6.0630 6.8376 6.8376 11.9708 11.9708 12.0388 12.0388 k = 0.3585-0.2070 0.2927 ( 6354 PWs) bands (ev): -41.0169 -41.0169 -3.7759 -3.7759 0.7529 0.7529 2.9909 2.9909 3.0642 3.0642 6.0046 6.0046 6.8050 6.8050 12.1164 12.1164 12.1848 12.1848 k = 0.3679-0.2124 0.3004 ( 6358 PWs) bands (ev): -41.0169 -41.0169 -3.7097 -3.7097 0.6403 0.6403 2.9531 2.9531 3.0261 3.0261 5.9487 5.9487 6.7757 6.7757 12.2625 12.2625 12.3314 12.3314 k = 0.3774-0.2179 0.3081 ( 6370 PWs) bands (ev): -41.0169 -41.0169 -3.6441 -3.6441 0.5312 0.5312 2.9179 2.9179 2.9906 2.9906 5.8956 5.8956 6.7492 6.7492 12.4092 12.4092 12.4785 12.4785 k = 0.3868-0.2233 0.3158 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.5794 -3.5794 0.4262 0.4262 2.8852 2.8852 2.9577 2.9577 5.8457 5.8457 6.7255 6.7255 12.5564 12.5564 12.6262 12.6262 k = 0.3962-0.2288 0.3235 ( 6354 PWs) bands (ev): -41.0168 -41.0168 -3.5163 -3.5163 0.3257 0.3257 2.8551 2.8551 2.9274 2.9274 5.7992 5.7992 6.7042 6.7042 12.7043 12.7043 12.7745 12.7745 k = 0.4057-0.2342 0.3312 ( 6358 PWs) bands (ev): -41.0168 -41.0168 -3.4550 -3.4550 0.2302 0.2302 2.8276 2.8276 2.8997 2.8997 5.7563 5.7563 6.6852 6.6852 12.8528 12.8528 12.9235 12.9235 k = 0.4151-0.2397 0.3389 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.3963 -3.3963 0.1404 0.1404 2.8027 2.8027 2.8746 2.8746 5.7172 5.7172 6.6683 6.6683 13.0018 13.0018 13.0731 13.0731 k = 0.4245-0.2451 0.3466 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.3407 -3.3407 0.0570 0.0570 2.7804 2.7804 2.8521 2.8521 5.6819 5.6819 6.6535 6.6535 13.1513 13.1513 13.2233 13.2233 k = 0.4340-0.2505 0.3543 ( 6374 PWs) bands (ev): -41.0168 -41.0168 -3.2889 -3.2889 -0.0194 -0.0194 2.7606 2.7606 2.8322 2.8322 5.6506 5.6506 6.6405 6.6405 13.3010 13.3010 13.3739 13.3739 k = 0.4434-0.2560 0.3620 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.2418 -3.2418 -0.0879 -0.0879 2.7435 2.7435 2.8150 2.8150 5.6233 5.6233 6.6295 6.6295 13.4507 13.4507 13.5247 13.5247 k = 0.4528-0.2614 0.3697 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.2001 -3.2001 -0.1478 -0.1478 2.7291 2.7291 2.8005 2.8005 5.6002 5.6002 6.6202 6.6202 13.5996 13.5996 13.6751 13.6751 k = 0.4623-0.2669 0.3774 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.1646 -3.1646 -0.1981 -0.1981 2.7172 2.7172 2.7885 2.7885 5.5812 5.5812 6.6126 6.6126 13.7467 13.7467 13.8243 13.8243 k = 0.4717-0.2723 0.3851 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.1360 -3.1360 -0.2383 -0.2383 2.7080 2.7080 2.7793 2.7793 5.5664 5.5664 6.6068 6.6068 13.8893 13.8893 13.9701 13.9701 k = 0.4811-0.2778 0.3928 ( 6374 PWs) bands (ev): -41.0168 -41.0168 -3.1151 -3.1151 -0.2675 -0.2675 2.7014 2.7014 2.7726 2.7726 5.5558 5.5558 6.6026 6.6026 14.0215 14.0215 14.1073 14.1073 k = 0.4906-0.2832 0.4005 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.1023 -3.1023 -0.2853 -0.2853 2.6975 2.6975 2.7687 2.7687 5.5494 5.5494 6.6002 6.6002 14.1280 14.1280 14.2212 14.2212 k = 0.5000-0.2887 0.4082 ( 6386 PWs) bands (ev): -41.0168 -41.0168 -3.0980 -3.0980 -0.2913 -0.2913 2.6962 2.6962 2.7673 2.7673 5.5473 5.5473 6.5993 6.5993 14.1733 14.1733 14.2716 14.2716 k = 0.5000-0.2887 0.4082 ( 6386 PWs) bands (ev): -41.0168 -41.0168 -3.0980 -3.0980 -0.2913 -0.2913 2.6962 2.6962 2.7673 2.7673 5.5473 5.5473 6.5993 6.5993 14.1733 14.1733 14.2716 14.2716 k = 0.5000-0.2780 0.4158 ( 6368 PWs) bands (ev): -41.0168 -41.0168 -3.0978 -3.0977 -0.2918 -0.2899 2.6908 2.6954 2.7639 2.7645 5.5547 5.5551 6.6031 6.6058 14.1583 14.1637 14.2582 14.2601 k = 0.5000-0.2673 0.4234 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.0973 -3.0970 -0.2916 -0.2877 2.6795 2.6883 2.7542 2.7558 5.5773 5.5781 6.6169 6.6223 14.1141 14.1239 14.2189 14.2248 k = 0.5000-0.2566 0.4309 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.0963 -3.0960 -0.2906 -0.2848 2.6623 2.6746 2.7388 2.7419 5.6145 5.6158 6.6408 6.6488 14.0323 14.0441 14.1485 14.1612 k = 0.5000-0.2459 0.4385 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.0949 -3.0945 -0.2888 -0.2811 2.6393 2.6541 2.7185 2.7241 5.6658 5.6675 6.6745 6.6850 13.9126 13.9247 14.0370 14.0547 k = 0.5000-0.2352 0.4460 ( 6368 PWs) bands (ev): -41.0168 -41.0168 -3.0932 -3.0927 -0.2863 -0.2766 2.6110 2.6271 2.6941 2.7031 5.7303 5.7323 6.7177 6.7305 13.7621 13.7740 13.8872 13.9059 k = 0.5000-0.2245 0.4536 ( 6364 PWs) bands (ev): -41.0168 -41.0168 -3.0912 -3.0905 -0.2830 -0.2714 2.5777 2.5943 2.6665 2.6796 5.8071 5.8094 6.7700 6.7851 13.5889 13.6002 13.7126 13.7306 k = 0.5000-0.2138 0.4612 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.0888 -3.0880 -0.2791 -0.2656 2.5402 2.5567 2.6364 2.6540 5.8952 5.8978 6.8310 6.8482 13.3996 13.4102 13.5240 13.5413 k = 0.5000-0.2031 0.4687 ( 6368 PWs) bands (ev): -41.0168 -41.0168 -3.0861 -3.0853 -0.2746 -0.2592 2.4992 2.5154 2.6043 2.6265 5.9936 5.9965 6.9003 6.9195 13.1989 13.2087 13.3278 13.3447 k = 0.5000-0.1925 0.4763 ( 6360 PWs) bands (ev): -41.0168 -41.0168 -3.0831 -3.0822 -0.2695 -0.2522 2.4558 2.4715 2.5708 2.5973 6.1015 6.1046 6.9774 6.9984 12.9901 12.9991 13.1276 13.1443 k = 0.5000-0.1818 0.4838 ( 6380 PWs) bands (ev): -41.0168 -41.0168 -3.0800 -3.0789 -0.2640 -0.2447 2.4108 2.4260 2.5362 2.5670 6.2180 6.2214 7.0618 7.0845 12.7756 12.7839 12.9257 12.9421 k = 0.5000-0.1711 0.4914 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.0766 -3.0755 -0.2580 -0.2368 2.3649 2.3799 2.5010 2.5357 6.3424 6.3460 7.1530 7.1772 12.5572 12.5649 12.7233 12.7395 k = 0.5000-0.1604 0.4990 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.0731 -3.0719 -0.2516 -0.2286 2.3191 2.3337 2.4656 2.5038 6.4741 6.4778 7.2505 7.2761 12.3363 12.3435 12.5215 12.5375 k = 0.5000-0.1497 0.5065 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.0695 -3.0683 -0.2450 -0.2202 2.2738 2.2883 2.4302 2.4719 6.6124 6.6163 7.3538 7.3807 12.1138 12.1205 12.3209 12.3367 k = 0.5000-0.1390 0.5141 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.0659 -3.0646 -0.2382 -0.2116 2.2297 2.2440 2.3954 2.4403 6.7568 6.7608 7.4623 7.4905 11.8906 11.8969 12.1223 12.1377 k = 0.5000-0.1283 0.5217 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.0623 -3.0609 -0.2314 -0.2030 2.1873 2.2015 2.3615 2.4093 6.9069 6.9111 7.5755 7.6049 11.6672 11.6733 11.9261 11.9411 k = 0.5000-0.1176 0.5292 ( 6376 PWs) bands (ev): -41.0168 -41.0168 -3.0588 -3.0573 -0.2245 -0.1945 2.1469 2.1611 2.3289 2.3793 7.0623 7.0666 7.6927 7.7233 11.4444 11.4502 11.7329 11.7474 k = 0.5000-0.1069 0.5368 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.0553 -3.0537 -0.2178 -0.1861 2.1090 2.1231 2.2978 2.3507 7.2225 7.2269 7.8134 7.8452 11.2224 11.2280 11.5433 11.5572 k = 0.5000-0.0962 0.5443 ( 6364 PWs) bands (ev): -41.0168 -41.0168 -3.0520 -3.0504 -0.2114 -0.1781 2.0739 2.0880 2.2687 2.3238 7.3872 7.3917 7.9368 7.9697 11.0017 11.0072 11.3579 11.3711 k = 0.5000-0.0855 0.5519 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.0489 -3.0472 -0.2052 -0.1705 2.0418 2.0558 2.2418 2.2989 7.5560 7.5607 8.0618 8.0960 10.7828 10.7881 11.1777 11.1899 k = 0.5000-0.0748 0.5595 ( 6374 PWs) bands (ev): -41.0168 -41.0168 -3.0461 -3.0443 -0.1995 -0.1635 2.0129 2.0270 2.2173 2.2762 7.7285 7.7335 8.1873 8.2228 10.5659 10.5711 11.0038 11.0149 k = 0.5000-0.0642 0.5670 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.0435 -3.0417 -0.1943 -0.1572 1.9875 2.0017 2.1956 2.2561 7.9043 7.9095 8.3116 8.3486 10.3516 10.3567 10.8378 10.8476 k = 0.5000-0.0535 0.5746 ( 6360 PWs) bands (ev): -41.0168 -41.0168 -3.0413 -3.0395 -0.1898 -0.1516 1.9658 1.9800 2.1768 2.2386 8.0827 8.0883 8.4325 8.4709 10.1404 10.1455 10.6820 10.6901 k = 0.5000-0.0428 0.5821 ( 6360 PWs) bands (ev): -41.0168 -41.0168 -3.0394 -3.0376 -0.1859 -0.1468 1.9478 1.9620 2.1612 2.2241 8.2624 8.2688 8.5466 8.5865 9.9333 9.9385 10.5398 10.5459 k = 0.5000-0.0321 0.5897 ( 6362 PWs) bands (ev): -41.0168 -41.0168 -3.0379 -3.0361 -0.1828 -0.1431 1.9337 1.9479 2.1488 2.2127 8.4410 8.4491 8.6498 8.6902 9.7322 9.7375 10.4161 10.4199 k = 0.5000-0.0214 0.5973 ( 6368 PWs) bands (ev): -41.0168 -41.0168 -3.0369 -3.0350 -0.1806 -0.1403 1.9236 1.9378 2.1399 2.2044 8.6109 8.6244 8.7380 8.7750 9.5417 9.5476 10.3178 10.3193 k = 0.5000-0.0107 0.6048 ( 6364 PWs) bands (ev): -41.0168 -41.0168 -3.0362 -3.0343 -0.1792 -0.1387 1.9175 1.9318 2.1346 2.1994 8.7390 8.7788 8.8205 8.8317 9.3771 9.3843 10.2530 10.2534 k = 0.5000-0.0000 0.6124 ( 6352 PWs) bands (ev): -41.0168 -41.0168 -3.0360 -3.0341 -0.1788 -0.1381 1.9154 1.9297 2.1328 2.1977 8.7763 8.8519 8.8539 8.8793 9.2975 9.3063 10.2297 10.2308 k = 0.5000-0.0000 0.6124 ( 6352 PWs) bands (ev): -41.0168 -41.0168 -3.0360 -3.0341 -0.1788 -0.1381 1.9154 1.9297 2.1328 2.1977 8.7763 8.8519 8.8539 8.8793 9.2975 9.3063 10.2297 10.2308 k = 0.4934 0.0114 0.6124 ( 6364 PWs) bands (ev): -41.0168 -41.0168 -3.0369 -3.0350 -0.1786 -0.1380 1.9100 1.9297 2.1400 2.2047 8.7126 8.7656 8.8662 8.9096 9.3430 9.3506 10.2439 10.2451 k = 0.4868 0.0228 0.6124 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -3.0396 -3.0377 -0.1783 -0.1378 1.8968 1.9254 2.1621 2.2257 8.5677 8.6093 8.8902 8.9373 9.4460 9.4530 10.2822 10.2838 k = 0.4803 0.0342 0.6124 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.0436 -3.0418 -0.1781 -0.1378 1.8793 1.9152 2.1982 2.2597 8.3945 8.4304 8.9091 8.9558 9.5735 9.5802 10.3393 10.3417 k = 0.4737 0.0456 0.6124 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.0488 -3.0470 -0.1781 -0.1382 1.8597 1.9007 2.2458 2.3045 8.2111 8.2436 8.9217 8.9670 9.7130 9.7196 10.4114 10.4149 k = 0.4671 0.0570 0.6124 ( 6358 PWs) bands (ev): -41.0168 -41.0168 -3.0549 -3.0531 -0.1786 -0.1389 1.8393 1.8836 2.3025 2.3581 8.0249 8.0551 8.9290 8.9726 9.8597 9.8662 10.4955 10.5002 k = 0.4605 0.0684 0.6124 ( 6362 PWs) bands (ev): -41.0168 -41.0168 -3.0615 -3.0598 -0.1795 -0.1402 1.8189 1.8656 2.3665 2.4188 7.8396 7.8681 8.9321 8.9741 10.0113 10.0179 10.5893 10.5951 k = 0.4539 0.0798 0.6124 ( 6374 PWs) bands (ev): -41.0168 -41.0168 -3.0686 -3.0669 -0.1808 -0.1418 1.7992 1.8476 2.4361 2.4852 7.6576 7.6848 8.9321 8.9725 10.1668 10.1735 10.6907 10.6978 k = 0.4474 0.0912 0.6124 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.0758 -3.0742 -0.1825 -0.1439 1.7805 1.8300 2.5100 2.5559 7.4808 7.5067 8.9299 8.9688 10.3254 10.3325 10.7984 10.8065 k = 0.4408 0.1026 0.6124 ( 6388 PWs) bands (ev): -41.0168 -41.0168 -3.0831 -3.0814 -0.1845 -0.1462 1.7630 1.8134 2.5869 2.6295 7.3105 7.3353 8.9262 8.9639 10.4868 10.4942 10.9108 10.9199 k = 0.4342 0.1140 0.6124 ( 6390 PWs) bands (ev): -41.0168 -41.0168 -3.0901 -3.0885 -0.1867 -0.1488 1.7469 1.7979 2.6653 2.7046 7.1483 7.1719 8.9216 8.9581 10.6503 10.6582 11.0270 11.0369 k = 0.4276 0.1253 0.6124 ( 6390 PWs) bands (ev): -41.0168 -41.0168 -3.0968 -3.0952 -0.1891 -0.1514 1.7323 1.7838 2.7438 2.7796 6.9956 7.0180 8.9165 8.9522 10.8156 10.8243 11.1457 11.1565 k = 0.4211 0.1367 0.6124 ( 6387 PWs) bands (ev): -41.0168 -41.0168 -3.1030 -3.1015 -0.1915 -0.1540 1.7193 1.7712 2.8206 2.8527 6.8540 6.8751 8.9114 8.9462 10.9821 10.9917 11.2661 11.2775 k = 0.4145 0.1481 0.6124 ( 6383 PWs) bands (ev): -41.0168 -41.0168 -3.1086 -3.1071 -0.1937 -0.1565 1.7079 1.7601 2.8939 2.9222 6.7253 6.7450 8.9065 8.9407 11.1488 11.1597 11.3870 11.3990 k = 0.4079 0.1595 0.6124 ( 6381 PWs) bands (ev): -41.0168 -41.0168 -3.1135 -3.1120 -0.1959 -0.1588 1.6982 1.7507 2.9617 2.9860 6.6115 6.6296 8.9021 8.9356 11.3139 11.3265 11.5077 11.5202 k = 0.4013 0.1709 0.6124 ( 6379 PWs) bands (ev): -41.0168 -41.0168 -3.1176 -3.1162 -0.1977 -0.1607 1.6902 1.7429 3.0219 3.0419 6.5145 6.5309 8.8982 8.9313 11.4733 11.4880 11.6288 11.6414 k = 0.3947 0.1823 0.6124 ( 6379 PWs) bands (ev): -41.0168 -41.0168 -3.1209 -3.1195 -0.1992 -0.1624 1.6840 1.7368 3.0723 3.0877 6.4364 6.4510 8.8951 8.9279 11.6177 11.6326 11.7559 11.7664 k = 0.3882 0.1937 0.6124 ( 6371 PWs) bands (ev): -41.0168 -41.0168 -3.1233 -3.1219 -0.2003 -0.1636 1.6796 1.7324 3.1109 3.1214 6.3791 6.3921 8.8928 8.9254 11.7311 11.7419 11.8975 11.9013 k = 0.3816 0.2051 0.6124 ( 6360 PWs) bands (ev): -41.0168 -41.0168 -3.1247 -3.1233 -0.2010 -0.1643 1.6769 1.7298 3.1359 3.1413 6.3441 6.3558 8.8914 8.9238 11.8029 11.8081 12.0366 12.0405 k = 0.3750 0.2165 0.6124 ( 6343 PWs) bands (ev): -41.0168 -41.0168 -3.1252 -3.1238 -0.2012 -0.1645 1.6760 1.7289 3.1456 3.1468 6.3323 6.3436 8.8910 8.9233 11.8289 11.8294 12.1115 12.1207 k = 0.3750 0.2165 0.6124 ( 6343 PWs) bands (ev): -41.0168 -41.0168 -3.1252 -3.1238 -0.2012 -0.1645 1.6760 1.7289 3.1456 3.1468 6.3323 6.3436 8.8910 8.9233 11.8289 11.8294 12.1115 12.1207 k = 0.3683 0.2126 0.6014 ( 6359 PWs) bands (ev): -41.0168 -41.0168 -3.1399 -3.1385 -0.1901 -0.1523 1.6497 1.7038 3.1899 3.1911 6.3694 6.3805 9.1152 9.1485 11.6798 11.6801 11.9749 11.9854 k = 0.3616 0.2088 0.5905 ( 6359 PWs) bands (ev): -41.0168 -41.0168 -3.1575 -3.1562 -0.1772 -0.1384 1.6311 1.6862 3.2362 3.2374 6.4070 6.4178 9.3434 9.3780 11.5328 11.5330 11.8404 11.8521 k = 0.3549 0.2049 0.5796 ( 6359 PWs) bands (ev): -41.0168 -41.0168 -3.1782 -3.1770 -0.1621 -0.1227 1.6200 1.6758 3.2846 3.2857 6.4452 6.4557 9.5749 9.6112 11.3880 11.3882 11.7080 11.7210 k = 0.3482 0.2010 0.5686 ( 6369 PWs) bands (ev): -41.0168 -41.0168 -3.2022 -3.2010 -0.1445 -0.1047 1.6163 1.6726 3.3348 3.3359 6.4841 6.4944 9.8084 9.8472 11.2455 11.2457 11.5780 11.5926 k = 0.3415 0.1972 0.5577 ( 6373 PWs) bands (ev): -41.0168 -41.0168 -3.2295 -3.2284 -0.1240 -0.0839 1.6198 1.6765 3.3869 3.3880 6.5238 6.5338 10.0425 10.0847 11.1055 11.1055 11.4507 11.4670 k = 0.3348 0.1933 0.5468 ( 6385 PWs) bands (ev): -41.0168 -41.0168 -3.2601 -3.2592 -0.1000 -0.0599 1.6302 1.6870 3.4408 3.4418 6.5642 6.5739 10.2745 10.3217 10.9677 10.9680 11.3265 11.3452 k = 0.3281 0.1894 0.5358 ( 6385 PWs) bands (ev): -41.0168 -41.0168 -3.2941 -3.2933 -0.0723 -0.0323 1.6473 1.7041 3.4964 3.4975 6.6054 6.6148 10.4990 10.5544 10.8326 10.8334 11.2066 11.2286 k = 0.3214 0.1856 0.5249 ( 6385 PWs) bands (ev): -41.0168 -41.0168 -3.3314 -3.3307 -0.0406 -0.0008 1.6706 1.7273 3.5537 3.5547 6.6474 6.6565 10.6803 10.6983 10.7249 10.7739 11.0962 11.1232 k = 0.3147 0.1817 0.5140 ( 6377 PWs) bands (ev): -41.0168 -41.0168 -3.3719 -3.3713 -0.0045 0.0349 1.6999 1.7563 3.6126 3.6136 6.6901 6.6989 10.5673 10.5688 10.8451 10.9018 11.0579 11.0637 k = 0.3080 0.1778 0.5030 ( 6377 PWs) bands (ev): -41.0168 -41.0168 -3.4153 -3.4148 0.0361 0.0750 1.7347 1.7907 3.6729 3.6739 6.7334 6.7419 10.4402 10.4411 10.8202 10.8288 11.1108 11.1788 k = 0.3013 0.1740 0.4921 ( 6381 PWs) bands (ev): -41.0169 -41.0168 -3.4615 -3.4612 0.0814 0.1198 1.7748 1.8304 3.7346 3.7355 6.7774 6.7856 10.3153 10.3159 10.7240 10.7286 11.0771 11.0923 k = 0.2946 0.1701 0.4811 ( 6381 PWs) bands (ev): -41.0169 -41.0169 -3.5103 -3.5101 0.1315 0.1693 1.8198 1.8750 3.7975 3.7985 6.8219 6.8297 10.1928 10.1933 10.6180 10.6281 10.9826 10.9912 k = 0.2879 0.1662 0.4702 ( 6379 PWs) bands (ev): -41.0169 -41.0169 -3.5614 -3.5612 0.1864 0.2236 1.8694 1.9241 3.8616 3.8626 6.8668 6.8741 10.0728 10.0733 10.5140 10.5275 10.8872 10.8940 k = 0.2812 0.1624 0.4593 ( 6383 PWs) bands (ev): -41.0169 -41.0169 -3.6145 -3.6144 0.2462 0.2828 1.9234 1.9776 3.9268 3.9277 6.9119 6.9188 9.9555 9.9560 10.4129 10.4288 10.7949 10.8010 k = 0.2746 0.1585 0.4483 ( 6383 PWs) bands (ev): -41.0169 -41.0169 -3.6694 -3.6693 0.3108 0.3468 1.9815 2.0352 3.9928 3.9937 6.9571 6.9635 9.8408 9.8412 10.3148 10.3330 10.7064 10.7123 k = 0.2679 0.1546 0.4374 ( 6383 PWs) bands (ev): -41.0169 -41.0169 -3.7258 -3.7256 0.3803 0.4157 2.0434 2.0966 4.0595 4.0605 7.0022 7.0080 9.7288 9.7291 10.2202 10.2404 10.6223 10.6281 k = 0.2612 0.1508 0.4265 ( 6387 PWs) bands (ev): -41.0169 -41.0169 -3.7833 -3.7832 0.4544 0.4893 2.1090 2.1617 4.1268 4.1278 7.0470 7.0522 9.6194 9.6197 10.1291 10.1513 10.5426 10.5485 k = 0.2545 0.1469 0.4155 ( 6375 PWs) bands (ev): -41.0169 -41.0169 -3.8418 -3.8416 0.5333 0.5675 2.1780 2.2302 4.1945 4.1955 7.0913 7.0958 9.5127 9.5130 10.0415 10.0658 10.4677 10.4738 k = 0.2478 0.1430 0.4046 ( 6375 PWs) bands (ev): -41.0169 -41.0169 -3.9010 -3.9008 0.6166 0.6504 2.2503 2.3021 4.2625 4.2635 7.1347 7.1384 9.4087 9.4090 9.9577 9.9840 10.3977 10.4042 k = 0.2411 0.1392 0.3937 ( 6379 PWs) bands (ev): -41.0170 -41.0169 -3.9606 -3.9603 0.7045 0.7377 2.3256 2.3770 4.3305 4.3315 7.1769 7.1799 9.3074 9.3077 9.8777 9.9060 10.3328 10.3399 k = 0.2344 0.1353 0.3827 ( 6375 PWs) bands (ev): -41.0170 -41.0170 -4.0204 -4.0201 0.7967 0.8294 2.4040 2.4549 4.3983 4.3994 7.2178 7.2198 9.2089 9.2091 9.8013 9.8317 10.2731 10.2810 k = 0.2277 0.1315 0.3718 ( 6371 PWs) bands (ev): -41.0170 -41.0170 -4.0801 -4.0798 0.8931 0.9254 2.4851 2.5357 4.4658 4.4668 7.2568 7.2579 9.1130 9.1132 9.7286 9.7609 10.2186 10.2279 k = 0.2210 0.1276 0.3609 ( 6357 PWs) bands (ev): -41.0170 -41.0170 -4.1396 -4.1393 0.9937 1.0256 2.5688 2.6191 4.5326 4.5337 7.2936 7.2937 9.0199 9.0200 9.6594 9.6935 10.1689 10.1807 k = 0.2143 0.1237 0.3499 ( 6361 PWs) bands (ev): -41.0170 -41.0170 -4.1987 -4.1984 1.0984 1.1299 2.6551 2.7051 4.5987 4.5998 7.3268 7.3279 8.9295 8.9296 9.5933 9.6288 10.1227 10.1397 k = 0.2076 0.1199 0.3390 ( 6357 PWs) bands (ev): -41.0170 -41.0170 -4.2572 -4.2569 1.2070 1.2381 2.7438 2.7935 4.6636 4.6648 7.3569 7.3592 8.8418 8.8420 9.5299 9.5664 10.0757 10.1051 k = 0.2009 0.1160 0.3281 ( 6351 PWs) bands (ev): -41.0170 -41.0170 -4.3149 -4.3146 1.3195 1.3503 2.8348 2.8842 4.7273 4.7286 7.3837 7.3872 8.7569 8.7570 9.4686 9.5053 10.0233 10.0771 k = 0.1942 0.1121 0.3171 ( 6355 PWs) bands (ev): -41.0170 -41.0170 -4.3718 -4.3715 1.4357 1.4662 2.9279 2.9771 4.7895 4.7908 7.4069 7.4116 8.6748 8.6749 9.4087 9.4446 9.9694 10.0507 k = 0.1875 0.1083 0.3062 ( 6355 PWs) bands (ev): -41.0171 -41.0171 -4.4276 -4.4273 1.5557 1.5858 3.0230 3.0720 4.8499 4.8512 7.4262 7.4322 8.5954 8.5955 9.3493 9.3831 9.9200 9.9951 k = 0.1808 0.1044 0.2953 ( 6363 PWs) bands (ev): -41.0171 -41.0171 -4.4822 -4.4819 1.6792 1.7091 3.1201 3.1689 4.9083 4.9097 7.4414 7.4487 8.5187 8.5188 9.2894 9.3201 9.8776 9.9463 k = 0.1741 0.1005 0.2843 ( 6357 PWs) bands (ev): -41.0171 -41.0171 -4.5356 -4.5353 1.8062 1.8359 3.2190 3.2676 4.9645 4.9660 7.4525 7.4611 8.4449 8.4449 9.2283 9.2548 9.8429 9.9047 k = 0.1674 0.0967 0.2734 ( 6357 PWs) bands (ev): -41.0171 -41.0171 -4.5876 -4.5874 1.9367 1.9661 3.3195 3.3680 5.0183 5.0199 7.4596 7.4694 8.3738 8.3738 9.1654 9.1869 9.8156 9.8701 k = 0.1607 0.0928 0.2624 ( 6357 PWs) bands (ev): -41.0171 -41.0171 -4.6381 -4.6379 2.0704 2.0997 3.4216 3.4699 5.0696 5.0712 7.4628 7.4737 8.3054 8.3055 9.1003 9.1164 9.7945 9.8414 k = 0.1540 0.0889 0.2515 ( 6355 PWs) bands (ev): -41.0171 -41.0171 -4.6871 -4.6869 2.2075 2.2365 3.5251 3.5733 5.1182 5.1198 7.4622 7.4742 8.2399 8.2399 9.0327 9.0435 9.7778 9.8171 k = 0.1473 0.0851 0.2406 ( 6347 PWs) bands (ev): -41.0172 -41.0172 -4.7344 -4.7343 2.3477 2.3765 3.6298 3.6779 5.1639 5.1657 7.4583 7.4711 8.1771 8.1771 8.9629 8.9685 9.7630 9.7949 k = 0.1406 0.0812 0.2296 ( 6347 PWs) bands (ev): -41.0172 -41.0172 -4.7801 -4.7799 2.4910 2.5196 3.7356 3.7836 5.2067 5.2086 7.4513 7.4650 8.1171 8.1171 8.8909 8.8918 9.7471 9.7717 k = 0.1339 0.0773 0.2187 ( 6339 PWs) bands (ev): -41.0172 -41.0172 -4.8239 -4.8238 2.6372 2.6657 3.8424 3.8903 5.2466 5.2486 7.4416 7.4561 8.0599 8.0599 8.8137 8.8169 9.7262 9.7438 k = 0.1272 0.0735 0.2078 ( 6325 PWs) bands (ev): -41.0172 -41.0172 -4.8660 -4.8658 2.7864 2.8147 3.9499 3.9976 5.2835 5.2856 7.4297 7.4448 8.0055 8.0055 8.7345 8.7413 9.6962 9.7071 k = 0.1205 0.0696 0.1968 ( 6339 PWs) bands (ev): -41.0172 -41.0172 -4.9061 -4.9060 2.9383 2.9664 4.0579 4.1055 5.3175 5.3197 7.4159 7.4316 7.9538 7.9539 8.6543 8.6643 9.6528 9.6572 k = 0.1138 0.0657 0.1859 ( 6347 PWs) bands (ev): -41.0172 -41.0172 -4.9443 -4.9443 3.0928 3.1208 4.1662 4.2137 5.3486 5.3509 7.4006 7.4169 7.9049 7.9050 8.5734 8.5861 9.5900 9.5917 k = 0.1071 0.0619 0.1750 ( 6353 PWs) bands (ev): -41.0173 -41.0173 -4.9806 -4.9805 3.2499 3.2777 4.2746 4.3219 5.3769 5.3794 7.3841 7.4009 7.8589 7.8589 8.4921 8.5069 9.5029 9.5101 k = 0.1004 0.0580 0.1640 ( 6355 PWs) bands (ev): -41.0173 -41.0173 -5.0148 -5.0147 3.4092 3.4369 4.3827 4.4298 5.4025 5.4051 7.3668 7.3840 7.8156 7.8156 8.4105 8.4270 9.3949 9.4070 k = 0.0938 0.0541 0.1531 ( 6343 PWs) bands (ev): -41.0173 -41.0173 -5.0470 -5.0469 3.5707 3.5982 4.4902 4.5370 5.4255 5.4284 7.3489 7.3665 7.7751 7.7751 8.3288 8.3465 9.2672 9.2833 k = 0.0871 0.0503 0.1422 ( 6349 PWs) bands (ev): -41.0173 -41.0173 -5.0771 -5.0770 3.7341 3.7614 4.5967 4.6431 5.4462 5.4492 7.3305 7.3485 7.7373 7.7374 8.2473 8.2659 9.1227 9.1417 k = 0.0804 0.0464 0.1312 ( 6345 PWs) bands (ev): -41.0173 -41.0173 -5.1050 -5.1050 3.8991 3.9261 4.7018 4.7477 5.4647 5.4680 7.3118 7.3302 7.7024 7.7025 8.1663 8.1852 8.9648 8.9860 k = 0.0737 0.0425 0.1203 ( 6341 PWs) bands (ev): -41.0173 -41.0173 -5.1308 -5.1308 4.0652 4.0920 4.8049 4.8501 5.4813 5.4848 7.2928 7.3116 7.6702 7.6704 8.0862 8.1051 8.7973 8.8200 k = 0.0670 0.0387 0.1094 ( 6339 PWs) bands (ev): -41.0173 -41.0173 -5.1545 -5.1545 4.2320 4.2585 4.9054 4.9497 5.4961 5.4998 7.2733 7.2925 7.6409 7.6410 8.0075 8.0258 8.6241 8.6476 k = 0.0603 0.0348 0.0984 ( 6335 PWs) bands (ev): -41.0173 -41.0173 -5.1760 -5.1759 4.3988 4.4248 5.0025 5.0457 5.5095 5.5135 7.2531 7.2725 7.6143 7.6144 7.9308 7.9480 8.4486 8.4723 k = 0.0536 0.0309 0.0875 ( 6337 PWs) bands (ev): -41.0173 -41.0173 -5.1952 -5.1952 4.5644 4.5899 5.0955 5.1371 5.5218 5.5261 7.2316 7.2510 7.5904 7.5906 7.8569 7.8724 8.2745 8.2978 k = 0.0469 0.0271 0.0765 ( 6341 PWs) bands (ev): -41.0174 -41.0174 -5.2122 -5.2122 4.7276 4.7522 5.1833 5.2229 5.5334 5.5379 7.2078 7.2268 7.5693 7.5696 7.7866 7.7999 8.1059 8.1279 k = 0.0402 0.0232 0.0656 ( 6341 PWs) bands (ev): -41.0174 -41.0174 -5.2270 -5.2270 4.8861 4.9094 5.2651 5.3017 5.5450 5.5496 7.1799 7.1978 7.5510 7.5513 7.7211 7.7316 7.9478 7.9674 k = 0.0335 0.0193 0.0547 ( 6341 PWs) bands (ev): -41.0174 -41.0174 -5.2395 -5.2395 5.0362 5.0574 5.3405 5.3727 5.5573 5.5616 7.1457 7.1612 7.5353 7.5356 7.6616 7.6688 7.8066 7.8223 k = 0.0268 0.0155 0.0437 ( 6343 PWs) bands (ev): -41.0174 -41.0174 -5.2498 -5.2498 5.1718 5.1892 5.4103 5.4359 5.5710 5.5747 7.1027 7.1141 7.5220 7.5225 7.6095 7.6131 7.6899 7.6999 k = 0.0201 0.0116 0.0328 ( 6355 PWs) bands (ev): -41.0174 -41.0174 -5.2578 -5.2578 5.2828 5.2937 5.4783 5.4941 5.5863 5.5886 7.0506 7.0572 7.5108 7.5114 7.5662 7.5665 7.6036 7.6073 k = 0.0134 0.0077 0.0219 ( 6363 PWs) bands (ev): -41.0174 -41.0174 -5.2635 -5.2635 5.3577 5.3616 5.5449 5.5507 5.6013 5.6022 6.9960 6.9984 7.4999 7.5008 7.5324 7.5333 7.5484 7.5487 k = 0.0067 0.0039 0.0109 ( 6375 PWs) bands (ev): -41.0174 -41.0174 -5.2669 -5.2669 5.3957 5.3962 5.5969 5.5976 5.6124 5.6126 6.9525 6.9528 7.4879 7.4883 7.5153 7.5154 7.5196 7.5199 k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -41.0174 -41.0174 -5.2681 -5.2681 5.4066 5.4066 5.6165 5.6165 5.6165 5.6165 6.9356 6.9356 7.4821 7.4821 7.5111 7.5111 7.5111 7.5111 k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -41.0174 -41.0174 -5.2681 -5.2681 5.4066 5.4066 5.6165 5.6165 5.6165 5.6165 6.9356 6.9356 7.4821 7.4821 7.5111 7.5111 7.5111 7.5111 k = 0.0109 0.0063 0.0044 ( 6375 PWs) bands (ev): -41.0174 -41.0174 -5.2669 -5.2669 5.3959 5.3959 5.5968 5.5968 5.6134 5.6134 6.9524 6.9524 7.4882 7.4882 7.5153 7.5153 7.5195 7.5195 k = 0.0217 0.0126 0.0089 ( 6369 PWs) bands (ev): -41.0174 -41.0174 -5.2636 -5.2636 5.3580 5.3580 5.5491 5.5491 5.6043 5.6043 6.9949 6.9949 7.5041 7.5041 7.5279 7.5279 7.5497 7.5497 k = 0.0326 0.0188 0.0133 ( 6351 PWs) bands (ev): -41.0174 -41.0174 -5.2579 -5.2579 5.2792 5.2792 5.4990 5.4990 5.5895 5.5895 7.0460 7.0460 7.5261 7.5261 7.5484 7.5484 7.6103 7.6103 k = 0.0435 0.0251 0.0177 ( 6342 PWs) bands (ev): -41.0174 -41.0174 -5.2500 -5.2500 5.1592 5.1592 5.4594 5.4594 5.5694 5.5694 7.0899 7.0899 7.5538 7.5538 7.5764 7.5764 7.7047 7.7047 k = 0.0543 0.0314 0.0222 ( 6336 PWs) bands (ev): -41.0174 -41.0174 -5.2399 -5.2399 5.0122 5.0122 5.4255 5.4255 5.5445 5.5445 7.1198 7.1198 7.5875 7.5875 7.6112 7.6112 7.8300 7.8300 k = 0.0652 0.0377 0.0266 ( 6336 PWs) bands (ev): -41.0174 -41.0174 -5.2275 -5.2275 4.8494 4.8494 5.3924 5.3924 5.5156 5.5156 7.1366 7.1366 7.6266 7.6266 7.6518 7.6518 7.9789 7.9789 k = 0.0761 0.0439 0.0311 ( 6342 PWs) bands (ev): -41.0174 -41.0174 -5.2129 -5.2129 4.6774 4.6774 5.3583 5.3583 5.4831 5.4831 7.1435 7.1435 7.6706 7.6706 7.6973 7.6973 8.1441 8.1441 k = 0.0870 0.0502 0.0355 ( 6336 PWs) bands (ev): -41.0173 -41.0173 -5.1961 -5.1961 4.4998 4.4998 5.3225 5.3225 5.4477 5.4477 7.1435 7.1435 7.7185 7.7185 7.7469 7.7469 8.3197 8.3197 k = 0.0978 0.0565 0.0399 ( 6333 PWs) bands (ev): -41.0173 -41.0173 -5.1771 -5.1771 4.3190 4.3190 5.2851 5.2851 5.4101 5.4101 7.1383 7.1383 7.7695 7.7695 7.7996 7.7996 8.5019 8.5019 k = 0.1087 0.0628 0.0444 ( 6333 PWs) bands (ev): -41.0173 -41.0173 -5.1560 -5.1560 4.1363 4.1363 5.2463 5.2463 5.3707 5.3707 7.1295 7.1295 7.8226 7.8226 7.8542 7.8542 8.6879 8.6879 k = 0.1196 0.0690 0.0488 ( 6339 PWs) bands (ev): -41.0173 -41.0173 -5.1326 -5.1326 3.9529 3.9529 5.2064 5.2064 5.3301 5.3301 7.1178 7.1178 7.8769 7.8769 7.9098 7.9099 8.8758 8.8758 k = 0.1304 0.0753 0.0532 ( 6348 PWs) bands (ev): -41.0173 -41.0173 -5.1072 -5.1072 3.7695 3.7695 5.1658 5.1658 5.2886 5.2886 7.1038 7.1038 7.9313 7.9313 7.9654 7.9654 9.0639 9.0639 k = 0.1413 0.0816 0.0577 ( 6360 PWs) bands (ev): -41.0173 -41.0173 -5.0796 -5.0796 3.5867 3.5867 5.1248 5.1248 5.2466 5.2466 7.0880 7.0880 7.9847 7.9847 8.0199 8.0199 9.2509 9.2509 k = 0.1522 0.0879 0.0621 ( 6354 PWs) bands (ev): -41.0173 -41.0173 -5.0500 -5.0500 3.4048 3.4048 5.0835 5.0835 5.2045 5.2045 7.0706 7.0706 8.0363 8.0363 8.0721 8.0721 9.4358 9.4358 k = 0.1630 0.0941 0.0666 ( 6345 PWs) bands (ev): -41.0173 -41.0173 -5.0184 -5.0184 3.2243 3.2243 5.0424 5.0424 5.1625 5.1625 7.0519 7.0519 8.0848 8.0848 8.1211 8.1212 9.6175 9.6175 k = 0.1739 0.1004 0.0710 ( 6339 PWs) bands (ev): -41.0172 -41.0172 -4.9848 -4.9848 3.0454 3.0454 5.0016 5.0016 5.1209 5.1209 7.0321 7.0321 8.1294 8.1294 8.1659 8.1659 9.7948 9.7948 k = 0.1848 0.1067 0.0754 ( 6351 PWs) bands (ev): -41.0172 -41.0172 -4.9493 -4.9493 2.8684 2.8684 4.9612 4.9612 5.0798 5.0798 7.0115 7.0115 8.1690 8.1690 8.2054 8.2054 9.9668 9.9668 k = 0.1957 0.1130 0.0799 ( 6348 PWs) bands (ev): -41.0172 -41.0172 -4.9118 -4.9118 2.6935 2.6935 4.9215 4.9215 5.0394 5.0394 6.9902 6.9902 8.2030 8.2030 8.2390 8.2390 10.1324 10.1324 k = 0.2065 0.1192 0.0843 ( 6342 PWs) bands (ev): -41.0172 -41.0172 -4.8726 -4.8726 2.5210 2.5210 4.8826 4.8826 4.9999 4.9999 6.9683 6.9683 8.2306 8.2306 8.2659 8.2659 10.2904 10.2904 k = 0.2174 0.1255 0.0887 ( 6336 PWs) bands (ev): -41.0172 -41.0172 -4.8315 -4.8315 2.3509 2.3509 4.8447 4.8447 4.9614 4.9614 6.9460 6.9460 8.2515 8.2515 8.2859 8.2859 10.4397 10.4397 k = 0.2283 0.1318 0.0932 ( 6336 PWs) bands (ev): -41.0172 -41.0172 -4.7888 -4.7888 2.1835 2.1835 4.8077 4.8077 4.9240 4.9240 6.9234 6.9234 8.2655 8.2655 8.2987 8.2988 10.5793 10.5793 k = 0.2391 0.1381 0.0976 ( 6348 PWs) bands (ev): -41.0172 -41.0172 -4.7445 -4.7445 2.0189 2.0189 4.7719 4.7719 4.8877 4.8878 6.9008 6.9008 8.2727 8.2727 8.3047 8.3047 10.7083 10.7083 k = 0.2500 0.1443 0.1021 ( 6345 PWs) bands (ev): -41.0171 -41.0171 -4.6987 -4.6987 1.8573 1.8573 4.7373 4.7373 4.8527 4.8528 6.8781 6.8781 8.2735 8.2735 8.3040 8.3041 10.8261 10.8261 k = 0.2609 0.1506 0.1065 ( 6345 PWs) bands (ev): -41.0171 -41.0171 -4.6516 -4.6516 1.6990 1.6990 4.7039 4.7039 4.8191 4.8191 6.8555 6.8555 8.2685 8.2685 8.2974 8.2975 10.9323 10.9323 k = 0.2717 0.1569 0.1109 ( 6351 PWs) bands (ev): -41.0171 -41.0171 -4.6031 -4.6031 1.5440 1.5440 4.6719 4.6719 4.7867 4.7867 6.8332 6.8332 8.2581 8.2581 8.2856 8.2856 11.0272 11.0272 k = 0.2826 0.1632 0.1154 ( 6357 PWs) bands (ev): -41.0171 -41.0171 -4.5535 -4.5535 1.3925 1.3925 4.6412 4.6412 4.7558 4.7558 6.8112 6.8112 8.2433 8.2433 8.2693 8.2693 11.1111 11.1111 k = 0.2935 0.1694 0.1198 ( 6369 PWs) bands (ev): -41.0171 -41.0171 -4.5029 -4.5029 1.2449 1.2449 4.6119 4.6119 4.7263 4.7263 6.7896 6.7896 8.2248 8.2248 8.2493 8.2493 11.1849 11.1849 k = 0.3043 0.1757 0.1242 ( 6372 PWs) bands (ev): -41.0171 -41.0171 -4.4516 -4.4516 1.1012 1.1012 4.5841 4.5841 4.6983 4.6983 6.7686 6.7686 8.2034 8.2034 8.2265 8.2265 11.2495 11.2495 k = 0.3152 0.1820 0.1287 ( 6363 PWs) bands (ev): -41.0171 -41.0171 -4.3996 -4.3996 0.9617 0.9617 4.5577 4.5577 4.6717 4.6717 6.7482 6.7482 8.1798 8.1798 8.2016 8.2016 11.3059 11.3059 k = 0.3261 0.1883 0.1331 ( 6351 PWs) bands (ev): -41.0170 -41.0170 -4.3472 -4.3472 0.8267 0.8267 4.5327 4.5327 4.6467 4.6467 6.7285 6.7285 8.1547 8.1547 8.1753 8.1753 11.3552 11.3552 k = 0.3370 0.1945 0.1376 ( 6345 PWs) bands (ev): -41.0170 -41.0170 -4.2948 -4.2948 0.6965 0.6965 4.5093 4.5093 4.6231 4.6231 6.7096 6.7096 8.1287 8.1287 8.1481 8.1482 11.3982 11.3982 k = 0.3478 0.2008 0.1420 ( 6351 PWs) bands (ev): -41.0170 -41.0170 -4.2425 -4.2425 0.5713 0.5713 4.4873 4.4873 4.6011 4.6011 6.6915 6.6915 8.1024 8.1024 8.1208 8.1208 11.4360 11.4360 k = 0.3587 0.2071 0.1464 ( 6369 PWs) bands (ev): -41.0170 -41.0170 -4.1906 -4.1906 0.4515 0.4515 4.4669 4.4669 4.5806 4.5806 6.6745 6.6745 8.0762 8.0762 8.0937 8.0937 11.4691 11.4691 k = 0.3696 0.2134 0.1509 ( 6366 PWs) bands (ev): -41.0170 -41.0170 -4.1397 -4.1397 0.3376 0.3376 4.4480 4.4480 4.5616 4.5616 6.6584 6.6584 8.0506 8.0506 8.0672 8.0672 11.4982 11.4982 k = 0.3804 0.2196 0.1553 ( 6366 PWs) bands (ev): -41.0170 -41.0170 -4.0899 -4.0899 0.2298 0.2298 4.4305 4.4305 4.5442 4.5442 6.6434 6.6434 8.0259 8.0259 8.0418 8.0418 11.5238 11.5238 k = 0.3913 0.2259 0.1597 ( 6378 PWs) bands (ev): -41.0170 -41.0170 -4.0418 -4.0418 0.1287 0.1287 4.4146 4.4146 4.5282 4.5283 6.6295 6.6295 8.0025 8.0025 8.0177 8.0177 11.5463 11.5463 k = 0.4022 0.2322 0.1642 ( 6378 PWs) bands (ev): -41.0170 -41.0170 -3.9959 -3.9959 0.0348 0.0348 4.4003 4.4003 4.5139 4.5139 6.6168 6.6168 7.9807 7.9807 7.9952 7.9952 11.5660 11.5660 k = 0.4130 0.2385 0.1686 ( 6372 PWs) bands (ev): -41.0170 -41.0170 -3.9527 -3.9527 -0.0514 -0.0514 4.3874 4.3874 4.5010 4.5010 6.6053 6.6053 7.9606 7.9606 7.9745 7.9745 11.5831 11.5831 k = 0.4239 0.2447 0.1731 ( 6354 PWs) bands (ev): -41.0169 -41.0169 -3.9127 -3.9127 -0.1294 -0.1294 4.3761 4.3761 4.4897 4.4897 6.5950 6.5950 7.9424 7.9424 7.9559 7.9559 11.5979 11.5979 k = 0.4348 0.2510 0.1775 ( 6360 PWs) bands (ev): -41.0169 -41.0169 -3.8764 -3.8764 -0.1985 -0.1985 4.3662 4.3662 4.4798 4.4798 6.5861 6.5861 7.9264 7.9264 7.9394 7.9394 11.6105 11.6105 k = 0.4457 0.2573 0.1819 ( 6360 PWs) bands (ev): -41.0169 -41.0169 -3.8445 -3.8445 -0.2583 -0.2583 4.3579 4.3579 4.4715 4.4715 6.5785 6.5785 7.9126 7.9126 7.9253 7.9253 11.6210 11.6210 k = 0.4565 0.2636 0.1864 ( 6375 PWs) bands (ev): -41.0169 -41.0169 -3.8176 -3.8176 -0.3081 -0.3081 4.3511 4.3511 4.4648 4.4648 6.5722 6.5722 7.9012 7.9012 7.9136 7.9136 11.6294 11.6294 k = 0.4674 0.2698 0.1908 ( 6370 PWs) bands (ev): -41.0169 -41.0169 -3.7960 -3.7960 -0.3474 -0.3474 4.3458 4.3458 4.4595 4.4595 6.5673 6.5673 7.8922 7.8922 7.9044 7.9044 11.6360 11.6360 k = 0.4783 0.2761 0.1952 ( 6367 PWs) bands (ev): -41.0169 -41.0169 -3.7802 -3.7802 -0.3759 -0.3759 4.3421 4.3421 4.4557 4.4557 6.5638 6.5638 7.8857 7.8857 7.8978 7.8978 11.6406 11.6406 k = 0.4891 0.2824 0.1997 ( 6379 PWs) bands (ev): -41.0169 -41.0169 -3.7706 -3.7706 -0.3931 -0.3931 4.3398 4.3398 4.4535 4.4535 6.5617 6.5617 7.8818 7.8818 7.8938 7.8938 11.6434 11.6434 k = 0.5000 0.2887 0.2041 ( 6394 PWs) bands (ev): -41.0169 -41.0169 -3.7674 -3.7674 -0.3988 -0.3988 4.3391 4.3391 4.4527 4.4527 6.5610 6.5610 7.8805 7.8805 7.8925 7.8925 11.6443 11.6443 k = 0.5000 0.2887 0.2041 ( 6394 PWs) bands (ev): -41.0169 -41.0169 -3.7674 -3.7674 -0.3988 -0.3988 4.3391 4.3391 4.4527 4.4527 6.5610 6.5610 7.8805 7.8805 7.8925 7.8925 11.6443 11.6443 k = 0.5038 0.2777 0.2103 ( 6367 PWs) bands (ev): -41.0169 -41.0169 -3.7665 -3.7664 -0.3985 -0.3977 4.3288 4.3331 4.4445 4.4447 6.5694 6.5730 7.8836 7.8847 7.8965 7.8967 11.6481 11.6495 k = 0.5076 0.2668 0.2165 ( 6362 PWs) bands (ev): -41.0169 -41.0169 -3.7636 -3.7636 -0.3967 -0.3951 4.3001 4.3094 4.4225 4.4237 6.5971 6.6038 7.8912 7.8937 7.9116 7.9120 11.6606 11.6634 k = 0.5114 0.2559 0.2227 ( 6362 PWs) bands (ev): -41.0169 -41.0169 -3.7590 -3.7589 -0.3935 -0.3910 4.2495 4.2637 4.3936 4.3962 6.6406 6.6500 7.9030 7.9061 7.9397 7.9401 11.6813 11.6856 k = 0.5152 0.2449 0.2289 ( 6362 PWs) bands (ev): -41.0169 -41.0169 -3.7525 -3.7524 -0.3889 -0.3855 4.1768 4.1948 4.3628 4.3662 6.6951 6.7063 7.9212 7.9248 7.9796 7.9799 11.7096 11.7152 k = 0.5189 0.2340 0.2351 ( 6360 PWs) bands (ev): -41.0169 -41.0169 -3.7441 -3.7440 -0.3829 -0.3786 4.0857 4.1064 4.3307 4.3341 6.7545 6.7668 7.9489 7.9525 8.0304 8.0307 11.7441 11.7512 k = 0.5227 0.2231 0.2412 ( 6360 PWs) bands (ev): -41.0169 -41.0169 -3.7339 -3.7339 -0.3755 -0.3704 3.9809 4.0035 4.2961 4.2993 6.8131 6.8256 7.9891 7.9920 8.0916 8.0918 11.7831 11.7915 k = 0.5265 0.2121 0.2474 ( 6357 PWs) bands (ev): -41.0169 -41.0169 -3.7220 -3.7219 -0.3668 -0.3608 3.8661 3.8904 4.2586 4.2616 6.8655 6.8773 8.0444 8.0463 8.1626 8.1627 11.8239 11.8338 k = 0.5303 0.2012 0.2536 ( 6355 PWs) bands (ev): -41.0169 -41.0169 -3.7083 -3.7082 -0.3570 -0.3499 3.7442 3.7699 4.2182 4.2208 6.9077 6.9181 8.1169 8.1171 8.2427 8.2427 11.8629 11.8742 k = 0.5341 0.1903 0.2598 ( 6361 PWs) bands (ev): -41.0169 -41.0169 -3.6928 -3.6928 -0.3459 -0.3378 3.6176 3.6446 4.1750 4.1775 6.9375 6.9461 8.2053 8.2071 8.3313 8.3314 11.8946 11.9074 k = 0.5379 0.1793 0.2660 ( 6358 PWs) bands (ev): -41.0169 -41.0169 -3.6757 -3.6757 -0.3338 -0.3247 3.4879 3.5161 4.1296 4.1318 6.9545 6.9611 8.3100 8.3141 8.4280 8.4282 11.9116 11.9260 k = 0.5417 0.1684 0.2722 ( 6366 PWs) bands (ev): -41.0169 -41.0169 -3.6571 -3.6570 -0.3208 -0.3105 3.3567 3.3861 4.0822 4.0843 6.9598 6.9642 8.4293 8.4357 8.5322 8.5326 11.9050 11.9209 k = 0.5455 0.1575 0.2784 ( 6370 PWs) bands (ev): -41.0169 -41.0169 -3.6368 -3.6368 -0.3070 -0.2955 3.2251 3.2556 4.0334 4.0353 6.9549 6.9574 8.5608 8.5696 8.6434 8.6443 11.8672 11.8845 k = 0.5492 0.1465 0.2845 ( 6373 PWs) bands (ev): -41.0169 -41.0169 -3.6151 -3.6151 -0.2924 -0.2797 3.0940 3.1258 3.9835 3.9853 6.9417 6.9425 8.7019 8.7132 8.7613 8.7630 11.7963 11.8146 k = 0.5530 0.1356 0.2907 ( 6375 PWs) bands (ev): -41.0169 -41.0169 -3.5921 -3.5920 -0.2774 -0.2633 2.9644 2.9974 3.9329 3.9346 6.9213 6.9221 8.8494 8.8638 8.8862 8.8893 11.6972 11.7160 k = 0.5568 0.1247 0.2969 ( 6371 PWs) bands (ev): -41.0169 -41.0169 -3.5677 -3.5676 -0.2621 -0.2465 2.8369 2.8713 3.8820 3.8835 6.8953 6.8975 8.9976 9.0105 9.0266 9.0268 11.5778 11.5967 k = 0.5606 0.1137 0.3031 ( 6368 PWs) bands (ev): -41.0169 -41.0169 -3.5422 -3.5420 -0.2467 -0.2296 2.7125 2.7482 3.8310 3.8325 6.8658 6.8692 9.1405 9.1474 9.1789 9.1867 11.4458 11.4642 k = 0.5644 0.1028 0.3093 ( 6369 PWs) bands (ev): -41.0169 -41.0169 -3.5156 -3.5154 -0.2314 -0.2127 2.5917 2.6289 3.7803 3.7817 6.8336 6.8381 9.2829 9.2877 9.3394 9.3512 11.3068 11.3242 k = 0.5682 0.0919 0.3155 ( 6373 PWs) bands (ev): -41.0169 -41.0169 -3.4881 -3.4878 -0.2166 -0.1962 2.4752 2.5140 3.7301 3.7314 6.7997 6.8050 9.4283 9.4324 9.5025 9.5171 11.1654 11.1811 k = 0.5720 0.0809 0.3217 ( 6379 PWs) bands (ev): -41.0169 -41.0169 -3.4598 -3.4595 -0.2025 -0.1804 2.3638 2.4042 3.6806 3.6819 6.7646 6.7707 9.5775 9.5816 9.6644 9.6821 11.0258 11.0390 k = 0.5758 0.0700 0.3278 ( 6383 PWs) bands (ev): -41.0169 -41.0169 -3.4309 -3.4305 -0.1896 -0.1655 2.2582 2.3002 3.6321 3.6333 6.7289 6.7357 9.7302 9.7349 9.8208 9.8422 10.8936 10.9026 k = 0.5795 0.0590 0.3340 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.4016 -3.4012 -0.1780 -0.1521 2.1590 2.2027 3.5846 3.5859 6.6929 6.7004 9.8851 9.8921 9.9630 9.9888 10.7789 10.7813 k = 0.5833 0.0481 0.3402 ( 6384 PWs) bands (ev): -41.0168 -41.0168 -3.3722 -3.3716 -0.1683 -0.1405 2.0670 2.1125 3.5385 3.5397 6.6571 6.6651 10.0300 10.0525 10.0807 10.1006 10.6970 10.7043 k = 0.5871 0.0372 0.3464 ( 6377 PWs) bands (ev): -41.0168 -41.0168 -3.3427 -3.3421 -0.1607 -0.1310 1.9830 2.0302 3.4937 3.4949 6.6217 6.6302 10.0796 10.1336 10.2182 10.2231 10.6916 10.7059 k = 0.5909 0.0262 0.3526 ( 6374 PWs) bands (ev): -41.0168 -41.0168 -3.3137 -3.3130 -0.1555 -0.1240 1.9077 1.9565 3.4505 3.4517 6.5870 6.5960 10.0287 10.0782 10.3852 10.3872 10.7782 10.7913 k = 0.5947 0.0153 0.3588 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.2852 -3.2844 -0.1530 -0.1198 1.8416 1.8919 3.4089 3.4101 6.5532 6.5626 9.9282 9.9727 10.5553 10.5563 10.9165 10.9261 k = 0.5985 0.0044 0.3649 ( 6376 PWs) bands (ev): -41.0168 -41.0168 -3.2578 -3.2568 -0.1532 -0.1185 1.7854 1.8370 3.3691 3.3703 6.5205 6.5302 9.8069 9.8478 10.7277 10.7282 11.0756 11.0827 k = 0.6023-0.0066 0.3711 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -3.2316 -3.2306 -0.1560 -0.1201 1.7394 1.7921 3.3311 3.3323 6.4890 6.4990 9.6771 9.7155 10.9017 10.9019 11.2428 11.2485 k = 0.6061-0.0175 0.3773 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.2071 -3.2060 -0.1612 -0.1244 1.7038 1.7573 3.2950 3.2962 6.4589 6.4692 9.5443 9.5809 11.0764 11.0764 11.4120 11.4173 k = 0.6098-0.0284 0.3835 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -3.1848 -3.1836 -0.1684 -0.1309 1.6787 1.7327 3.2610 3.2621 6.4302 6.4408 9.4109 9.4462 11.2500 11.2501 11.5792 11.5847 k = 0.6136-0.0394 0.3897 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.1650 -3.1637 -0.1769 -0.1392 1.6638 1.7180 3.2289 3.2301 6.4031 6.4139 9.2782 9.3125 11.4198 11.4200 11.7400 11.7465 k = 0.6174-0.0503 0.3959 ( 6371 PWs) bands (ev): -41.0168 -41.0168 -3.1481 -3.1468 -0.1858 -0.1482 1.6588 1.7128 3.1990 3.2002 6.3778 6.3887 9.1470 9.1805 11.5805 11.5808 11.8884 11.8962 k = 0.6212-0.0612 0.4021 ( 6367 PWs) bands (ev): -41.0168 -41.0168 -3.1347 -3.1334 -0.1943 -0.1570 1.6631 1.7166 3.1712 3.1724 6.3541 6.3653 9.0178 9.0506 11.7219 11.7223 12.0156 12.0246 k = 0.6250-0.0722 0.4082 ( 6343 PWs) bands (ev): -41.0168 -41.0168 -3.1252 -3.1238 -0.2012 -0.1645 1.6760 1.7289 3.1456 3.1468 6.3323 6.3436 8.8910 8.9233 11.8289 11.8294 12.1115 12.1207 k = 0.6250-0.0722 0.4082 ( 6343 PWs) bands (ev): -41.0168 -41.0168 -3.1252 -3.1238 -0.2012 -0.1645 1.6760 1.7289 3.1456 3.1468 6.3323 6.3436 8.8910 8.9233 11.8289 11.8294 12.1115 12.1207 k = 0.6184-0.0684 0.4190 ( 6360 PWs) bands (ev): -41.0168 -41.0168 -3.1247 -3.1233 -0.2010 -0.1643 1.6769 1.7298 3.1359 3.1413 6.3441 6.3558 8.8914 8.9238 11.8029 11.8081 12.0366 12.0405 k = 0.6118-0.0646 0.4297 ( 6371 PWs) bands (ev): -41.0168 -41.0168 -3.1233 -3.1219 -0.2003 -0.1636 1.6796 1.7324 3.1109 3.1214 6.3791 6.3921 8.8928 8.9254 11.7311 11.7419 11.8975 11.9013 k = 0.6053-0.0608 0.4405 ( 6379 PWs) bands (ev): -41.0168 -41.0168 -3.1209 -3.1195 -0.1992 -0.1624 1.6840 1.7368 3.0723 3.0877 6.4364 6.4510 8.8951 8.9279 11.6177 11.6326 11.7559 11.7664 k = 0.5987-0.0570 0.4512 ( 6379 PWs) bands (ev): -41.0168 -41.0168 -3.1176 -3.1162 -0.1977 -0.1607 1.6902 1.7429 3.0219 3.0419 6.5145 6.5309 8.8982 8.9313 11.4733 11.4880 11.6288 11.6414 k = 0.5921-0.0532 0.4620 ( 6381 PWs) bands (ev): -41.0168 -41.0168 -3.1135 -3.1120 -0.1959 -0.1588 1.6982 1.7507 2.9617 2.9860 6.6115 6.6296 8.9021 8.9356 11.3139 11.3265 11.5077 11.5202 k = 0.5855-0.0494 0.4727 ( 6383 PWs) bands (ev): -41.0168 -41.0168 -3.1086 -3.1071 -0.1937 -0.1565 1.7079 1.7601 2.8939 2.9222 6.7253 6.7450 8.9065 8.9407 11.1488 11.1597 11.3870 11.3990 k = 0.5789-0.0456 0.4835 ( 6387 PWs) bands (ev): -41.0168 -41.0168 -3.1030 -3.1015 -0.1915 -0.1540 1.7193 1.7712 2.8206 2.8527 6.8540 6.8751 8.9114 8.9462 10.9821 10.9917 11.2661 11.2775 k = 0.5724-0.0418 0.4942 ( 6390 PWs) bands (ev): -41.0168 -41.0168 -3.0968 -3.0952 -0.1891 -0.1514 1.7323 1.7838 2.7438 2.7796 6.9956 7.0180 8.9165 8.9522 10.8156 10.8243 11.1457 11.1565 k = 0.5658-0.0380 0.5049 ( 6390 PWs) bands (ev): -41.0168 -41.0168 -3.0901 -3.0885 -0.1867 -0.1488 1.7469 1.7979 2.6653 2.7046 7.1483 7.1719 8.9216 8.9581 10.6503 10.6582 11.0270 11.0369 k = 0.5592-0.0342 0.5157 ( 6388 PWs) bands (ev): -41.0168 -41.0168 -3.0831 -3.0814 -0.1845 -0.1462 1.7630 1.8134 2.5869 2.6295 7.3105 7.3353 8.9262 8.9639 10.4868 10.4942 10.9108 10.9199 k = 0.5526-0.0304 0.5264 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.0758 -3.0742 -0.1825 -0.1439 1.7805 1.8300 2.5100 2.5559 7.4808 7.5067 8.9299 8.9688 10.3254 10.3325 10.7984 10.8065 k = 0.5461-0.0266 0.5372 ( 6374 PWs) bands (ev): -41.0168 -41.0168 -3.0686 -3.0669 -0.1808 -0.1418 1.7992 1.8476 2.4361 2.4852 7.6576 7.6848 8.9321 8.9725 10.1668 10.1735 10.6907 10.6978 k = 0.5395-0.0228 0.5479 ( 6362 PWs) bands (ev): -41.0168 -41.0168 -3.0615 -3.0598 -0.1795 -0.1402 1.8189 1.8656 2.3665 2.4188 7.8396 7.8681 8.9321 8.9741 10.0113 10.0179 10.5893 10.5951 k = 0.5329-0.0190 0.5587 ( 6358 PWs) bands (ev): -41.0168 -41.0168 -3.0549 -3.0531 -0.1786 -0.1389 1.8393 1.8836 2.3025 2.3581 8.0249 8.0551 8.9290 8.9726 9.8597 9.8662 10.4955 10.5002 k = 0.5263-0.0152 0.5694 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.0488 -3.0470 -0.1781 -0.1382 1.8597 1.9007 2.2458 2.3045 8.2111 8.2436 8.9217 8.9670 9.7130 9.7196 10.4114 10.4149 k = 0.5197-0.0114 0.5801 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.0436 -3.0418 -0.1781 -0.1378 1.8793 1.9152 2.1982 2.2597 8.3945 8.4304 8.9091 8.9558 9.5735 9.5802 10.3393 10.3417 k = 0.5132-0.0076 0.5909 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -3.0396 -3.0377 -0.1783 -0.1378 1.8968 1.9254 2.1621 2.2257 8.5677 8.6093 8.8902 8.9373 9.4460 9.4530 10.2822 10.2838 k = 0.5066-0.0038 0.6016 ( 6364 PWs) bands (ev): -41.0168 -41.0168 -3.0369 -3.0350 -0.1786 -0.1380 1.9100 1.9297 2.1400 2.2047 8.7126 8.7656 8.8662 8.9096 9.3430 9.3506 10.2439 10.2451 k = 0.5000-0.0000 0.6124 ( 6352 PWs) bands (ev): -41.0168 -41.0168 -3.0360 -3.0341 -0.1788 -0.1381 1.9154 1.9297 2.1328 2.1977 8.7763 8.8519 8.8539 8.8793 9.2975 9.3063 10.2297 10.2308 k = 0.5000-0.0000 0.6124 ( 6352 PWs) bands (ev): -41.0168 -41.0168 -3.0360 -3.0341 -0.1788 -0.1381 1.9154 1.9297 2.1328 2.1977 8.7763 8.8519 8.8539 8.8793 9.2975 9.3063 10.2297 10.2308 k = 0.5000 0.0076 0.6016 ( 6364 PWs) bands (ev): -41.0168 -41.0168 -3.0377 -3.0358 -0.1779 -0.1372 1.9044 1.9276 2.1444 2.2091 8.7244 8.7830 8.8954 8.9369 9.3063 9.3139 10.2367 10.2385 k = 0.5000 0.0152 0.5909 ( 6368 PWs) bands (ev): -41.0168 -41.0168 -3.0430 -3.0411 -0.1752 -0.1345 1.8823 1.9169 2.1760 2.2398 8.6428 8.6968 8.9444 8.9848 9.3351 9.3411 10.2575 10.2605 k = 0.5000 0.0228 0.5801 ( 6362 PWs) bands (ev): -41.0168 -41.0168 -3.0517 -3.0498 -0.1709 -0.1303 1.8583 1.9007 2.2216 2.2838 8.5569 8.6085 8.9709 9.0046 9.3851 9.3968 10.2914 10.2956 k = 0.5000 0.0304 0.5694 ( 6350 PWs) bands (ev): -41.0168 -41.0168 -3.0636 -3.0618 -0.1654 -0.1249 1.8367 1.8842 2.2761 2.3368 8.4703 8.5202 8.9725 8.9992 9.4571 9.4768 10.3366 10.3420 k = 0.5000 0.0380 0.5587 ( 6360 PWs) bands (ev): -41.0168 -41.0168 -3.0786 -3.0769 -0.1590 -0.1188 1.8200 1.8710 2.3370 2.3960 8.3845 8.4331 8.9553 8.9765 9.5465 9.5726 10.3916 10.3979 k = 0.5000 0.0456 0.5479 ( 6368 PWs) bands (ev): -41.0168 -41.0168 -3.0964 -3.0948 -0.1524 -0.1124 1.8096 1.8629 2.4025 2.4601 8.3003 8.3477 8.9257 8.9430 9.6477 9.6784 10.4546 10.4618 k = 0.5000 0.0532 0.5372 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.1167 -3.1152 -0.1459 -0.1064 1.8065 1.8614 2.4718 2.5279 8.2180 8.2644 8.8884 8.9030 9.7568 9.7909 10.5241 10.5321 k = 0.5000 0.0608 0.5264 ( 6376 PWs) bands (ev): -41.0168 -41.0168 -3.1394 -3.1380 -0.1402 -0.1013 1.8114 1.8674 2.5441 2.5990 8.1379 8.1834 8.8463 8.8590 9.8717 9.9084 10.5988 10.6075 k = 0.5000 0.0684 0.5157 ( 6380 PWs) bands (ev): -41.0168 -41.0168 -3.1640 -3.1628 -0.1357 -0.0976 1.8250 1.8815 2.6189 2.6726 8.0602 8.1049 8.8013 8.8124 9.9910 10.0298 10.6774 10.6867 k = 0.5000 0.0760 0.5049 ( 6380 PWs) bands (ev): -41.0168 -41.0168 -3.1904 -3.1892 -0.1328 -0.0958 1.8475 1.9042 2.6959 2.7485 7.9851 8.0290 8.7547 8.7646 10.1139 10.1544 10.7586 10.7681 k = 0.5000 0.0836 0.4942 ( 6376 PWs) bands (ev): -41.0168 -41.0168 -3.2181 -3.2170 -0.1319 -0.0962 1.8792 1.9357 2.7746 2.8262 7.9126 7.9558 8.7072 8.7161 10.2398 10.2819 10.8405 10.8501 k = 0.5000 0.0912 0.4835 ( 6376 PWs) bands (ev): -41.0168 -41.0168 -3.2468 -3.2459 -0.1332 -0.0989 1.9201 1.9761 2.8548 2.9054 7.8428 7.8853 8.6596 8.6676 10.3682 10.4118 10.9203 10.9294 k = 0.5000 0.0988 0.4727 ( 6368 PWs) bands (ev): -41.0168 -41.0168 -3.2764 -3.2756 -0.1368 -0.1040 1.9702 2.0253 2.9361 2.9858 7.7758 7.8176 8.6122 8.6194 10.4987 10.5438 10.9924 11.0000 k = 0.5000 0.1064 0.4620 ( 6368 PWs) bands (ev): -41.0168 -41.0168 -3.3066 -3.3058 -0.1426 -0.1116 2.0290 2.0831 3.0183 3.0670 7.7115 7.7526 8.5653 8.5719 10.6306 10.6775 11.0439 11.0482 k = 0.5000 0.1140 0.4512 ( 6376 PWs) bands (ev): -41.0168 -41.0168 -3.3370 -3.3364 -0.1505 -0.1213 2.0964 2.1492 3.1011 3.1488 7.6501 7.6905 8.5192 8.5253 10.7623 10.8124 11.0452 11.0465 k = 0.5000 0.1215 0.4405 ( 6376 PWs) bands (ev): -41.0168 -41.0168 -3.3675 -3.3669 -0.1604 -0.1330 2.1717 2.2233 3.1841 3.2309 7.5913 7.6310 8.4740 8.4797 10.8775 10.9472 10.9648 10.9759 k = 0.5000 0.1291 0.4297 ( 6378 PWs) bands (ev): -41.0168 -41.0168 -3.3978 -3.3973 -0.1719 -0.1464 2.2546 2.3048 3.2671 3.3129 7.5354 7.5742 8.4299 8.4354 10.7804 10.8072 11.0464 11.0838 k = 0.5000 0.1367 0.4190 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.4278 -3.4274 -0.1849 -0.1611 2.3445 2.3932 3.3498 3.3945 7.4820 7.5201 8.3871 8.3923 10.5886 10.6125 11.1769 11.2183 k = 0.5000 0.1443 0.4082 ( 6382 PWs) bands (ev): -41.0169 -41.0169 -3.4572 -3.4569 -0.1989 -0.1770 2.4408 2.4881 3.4318 3.4755 7.4313 7.4684 8.3455 8.3506 10.3804 10.4033 11.3082 11.3502 k = 0.5000 0.1519 0.3975 ( 6374 PWs) bands (ev): -41.0169 -41.0169 -3.4859 -3.4857 -0.2138 -0.1936 2.5430 2.5888 3.5128 3.5554 7.3829 7.4191 8.3052 8.3104 10.1673 10.1893 11.4363 11.4776 k = 0.5000 0.1595 0.3868 ( 6372 PWs) bands (ev): -41.0169 -41.0169 -3.5138 -3.5136 -0.2293 -0.2107 2.6504 2.6948 3.5926 3.6339 7.3368 7.3719 8.2664 8.2716 9.9541 9.9754 11.5582 11.5977 k = 0.5000 0.1671 0.3760 ( 6374 PWs) bands (ev): -41.0169 -41.0169 -3.5407 -3.5405 -0.2450 -0.2280 2.7626 2.8056 3.6706 3.7106 7.2926 7.3266 8.2290 8.2343 9.7434 9.7639 11.6703 11.7068 k = 0.5000 0.1747 0.3653 ( 6366 PWs) bands (ev): -41.0169 -41.0169 -3.5664 -3.5663 -0.2608 -0.2453 2.8789 2.9205 3.7466 3.7852 7.2500 7.2826 8.1931 8.1985 9.5371 9.5566 11.7682 11.8009 k = 0.5000 0.1823 0.3545 ( 6364 PWs) bands (ev): -41.0169 -41.0169 -3.5910 -3.5909 -0.2764 -0.2623 2.9986 3.0389 3.8203 3.8573 7.2085 7.2397 8.1587 8.1643 9.3365 9.3551 11.8473 11.8757 k = 0.5000 0.1899 0.3438 ( 6368 PWs) bands (ev): -41.0169 -41.0169 -3.6142 -3.6142 -0.2917 -0.2789 3.1212 3.1601 3.8912 3.9265 7.1674 7.1970 8.1258 8.1315 9.1432 9.1605 11.9037 11.9279 k = 0.5000 0.1975 0.3330 ( 6364 PWs) bands (ev): -41.0169 -41.0169 -3.6361 -3.6361 -0.3063 -0.2948 3.2460 3.2835 3.9590 3.9925 7.1261 7.1539 8.0946 8.1004 8.9585 8.9745 11.9353 11.9560 k = 0.5000 0.2051 0.3223 ( 6364 PWs) bands (ev): -41.0169 -41.0169 -3.6564 -3.6564 -0.3203 -0.3100 3.3721 3.4082 4.0233 4.0548 7.0835 7.1094 8.0650 8.0709 8.7841 8.7985 11.9432 11.9609 k = 0.5000 0.2127 0.3116 ( 6372 PWs) bands (ev): -41.0169 -41.0169 -3.6752 -3.6752 -0.3334 -0.3243 3.4985 3.5331 4.0838 4.1132 7.0386 7.0624 8.0371 8.0430 8.6218 8.6344 11.9309 11.9462 k = 0.5000 0.2203 0.3008 ( 6366 PWs) bands (ev): -41.0169 -41.0169 -3.6924 -3.6924 -0.3456 -0.3375 3.6241 3.6572 4.1402 4.1672 6.9904 7.0121 8.0110 8.0168 8.4735 8.4840 11.9038 11.9170 k = 0.5000 0.2279 0.2901 ( 6366 PWs) bands (ev): -41.0169 -41.0169 -3.7079 -3.7079 -0.3567 -0.3496 3.7476 3.7790 4.1923 4.2167 6.9380 6.9575 7.9868 7.9925 8.3409 8.3493 11.8672 11.8787 k = 0.5000 0.2355 0.2793 ( 6362 PWs) bands (ev): -41.0169 -41.0169 -3.7217 -3.7217 -0.3667 -0.3606 3.8671 3.8965 4.2399 4.2615 6.8810 6.8985 7.9647 7.9701 8.2256 8.2317 11.8260 11.8360 k = 0.5000 0.2431 0.2686 ( 6360 PWs) bands (ev): -41.0169 -41.0169 -3.7337 -3.7337 -0.3754 -0.3702 3.9804 4.0075 4.2830 4.3016 6.8202 6.8357 7.9448 7.9498 8.1285 8.1325 11.7842 11.7927 k = 0.5000 0.2507 0.2578 ( 6360 PWs) bands (ev): -41.0169 -41.0169 -3.7440 -3.7439 -0.3828 -0.3785 4.0845 4.1087 4.3219 4.3371 6.7574 6.7711 7.9273 7.9319 8.0496 8.0518 11.7448 11.7518 k = 0.5000 0.2583 0.2471 ( 6366 PWs) bands (ev): -41.0169 -41.0169 -3.7524 -3.7523 -0.3888 -0.3855 4.1755 4.1958 4.3575 4.3688 6.6962 6.7080 7.9124 7.9164 7.9881 7.9890 11.7100 11.7156 k = 0.5000 0.2659 0.2364 ( 6368 PWs) bands (ev): -41.0169 -41.0169 -3.7589 -3.7589 -0.3935 -0.3910 4.2487 4.2640 4.3910 4.3977 6.6411 6.6507 7.9003 7.9036 7.9427 7.9429 11.6815 11.6858 k = 0.5000 0.2735 0.2256 ( 6368 PWs) bands (ev): -41.0169 -41.0169 -3.7636 -3.7636 -0.3967 -0.3951 4.2998 4.3094 4.4216 4.4242 6.5973 6.6041 7.8908 7.8933 7.9122 7.9126 11.6606 11.6635 k = 0.5000 0.2811 0.2149 ( 6374 PWs) bands (ev): -41.0169 -41.0169 -3.7664 -3.7664 -0.3985 -0.3977 4.3287 4.3331 4.4443 4.4447 6.5695 6.5730 7.8836 7.8847 7.8966 7.8967 11.6481 11.6495 k = 0.5000 0.2887 0.2041 ( 6394 PWs) bands (ev): -41.0169 -41.0169 -3.7674 -3.7674 -0.3988 -0.3988 4.3391 4.3391 4.4527 4.4527 6.5610 6.5610 7.8805 7.8805 7.8925 7.8925 11.6443 11.6443 k = 0.5000 0.2887 0.2041 ( 6394 PWs) bands (ev): -41.0169 -41.0169 -3.7674 -3.7674 -0.3988 -0.3988 4.3391 4.3391 4.4527 4.4527 6.5610 6.5610 7.8805 7.8805 7.8925 7.8925 11.6443 11.6443 k = 0.4962 0.2865 0.2165 ( 6367 PWs) bands (ev): -41.0169 -41.0169 -3.7665 -3.7664 -0.3985 -0.3977 4.3288 4.3331 4.4445 4.4447 6.5694 6.5730 7.8836 7.8847 7.8965 7.8967 11.6481 11.6495 k = 0.4924 0.2843 0.2289 ( 6362 PWs) bands (ev): -41.0169 -41.0169 -3.7636 -3.7636 -0.3967 -0.3951 4.3001 4.3094 4.4225 4.4237 6.5971 6.6038 7.8912 7.8937 7.9116 7.9120 11.6606 11.6634 k = 0.4886 0.2821 0.2412 ( 6362 PWs) bands (ev): -41.0169 -41.0169 -3.7590 -3.7589 -0.3935 -0.3910 4.2495 4.2637 4.3936 4.3962 6.6406 6.6500 7.9030 7.9061 7.9397 7.9401 11.6813 11.6856 k = 0.4848 0.2799 0.2536 ( 6362 PWs) bands (ev): -41.0169 -41.0169 -3.7525 -3.7524 -0.3889 -0.3855 4.1768 4.1948 4.3628 4.3662 6.6951 6.7063 7.9212 7.9248 7.9796 7.9799 11.7096 11.7152 k = 0.4811 0.2777 0.2660 ( 6360 PWs) bands (ev): -41.0169 -41.0169 -3.7441 -3.7440 -0.3829 -0.3786 4.0857 4.1064 4.3307 4.3341 6.7545 6.7668 7.9489 7.9525 8.0304 8.0307 11.7441 11.7512 k = 0.4773 0.2756 0.2784 ( 6360 PWs) bands (ev): -41.0169 -41.0169 -3.7339 -3.7339 -0.3755 -0.3704 3.9809 4.0035 4.2961 4.2993 6.8131 6.8256 7.9891 7.9920 8.0916 8.0918 11.7831 11.7915 k = 0.4735 0.2734 0.2907 ( 6357 PWs) bands (ev): -41.0169 -41.0169 -3.7220 -3.7219 -0.3668 -0.3608 3.8661 3.8904 4.2586 4.2616 6.8655 6.8773 8.0444 8.0463 8.1626 8.1627 11.8239 11.8338 k = 0.4697 0.2712 0.3031 ( 6355 PWs) bands (ev): -41.0169 -41.0169 -3.7083 -3.7082 -0.3570 -0.3499 3.7442 3.7699 4.2182 4.2208 6.9077 6.9181 8.1169 8.1171 8.2427 8.2427 11.8629 11.8742 k = 0.4659 0.2690 0.3155 ( 6361 PWs) bands (ev): -41.0169 -41.0169 -3.6928 -3.6928 -0.3459 -0.3378 3.6176 3.6446 4.1750 4.1775 6.9375 6.9461 8.2053 8.2071 8.3313 8.3314 11.8946 11.9074 k = 0.4621 0.2668 0.3278 ( 6358 PWs) bands (ev): -41.0169 -41.0169 -3.6757 -3.6757 -0.3338 -0.3247 3.4879 3.5161 4.1296 4.1318 6.9545 6.9611 8.3100 8.3141 8.4280 8.4282 11.9116 11.9260 k = 0.4583 0.2646 0.3402 ( 6366 PWs) bands (ev): -41.0169 -41.0169 -3.6571 -3.6570 -0.3208 -0.3105 3.3567 3.3861 4.0822 4.0843 6.9598 6.9642 8.4293 8.4357 8.5322 8.5326 11.9050 11.9209 k = 0.4545 0.2624 0.3526 ( 6370 PWs) bands (ev): -41.0169 -41.0169 -3.6368 -3.6368 -0.3070 -0.2955 3.2251 3.2556 4.0334 4.0353 6.9549 6.9574 8.5608 8.5696 8.6434 8.6443 11.8672 11.8845 k = 0.4508 0.2602 0.3649 ( 6373 PWs) bands (ev): -41.0169 -41.0169 -3.6151 -3.6151 -0.2924 -0.2797 3.0940 3.1258 3.9835 3.9853 6.9417 6.9425 8.7019 8.7132 8.7613 8.7630 11.7963 11.8146 k = 0.4470 0.2581 0.3773 ( 6375 PWs) bands (ev): -41.0169 -41.0169 -3.5921 -3.5920 -0.2774 -0.2633 2.9644 2.9974 3.9329 3.9346 6.9213 6.9221 8.8494 8.8638 8.8862 8.8893 11.6972 11.7160 k = 0.4432 0.2559 0.3897 ( 6371 PWs) bands (ev): -41.0169 -41.0169 -3.5677 -3.5676 -0.2621 -0.2465 2.8369 2.8713 3.8820 3.8835 6.8953 6.8975 8.9976 9.0105 9.0266 9.0268 11.5778 11.5967 k = 0.4394 0.2537 0.4021 ( 6368 PWs) bands (ev): -41.0169 -41.0169 -3.5422 -3.5420 -0.2467 -0.2296 2.7125 2.7482 3.8310 3.8325 6.8658 6.8692 9.1405 9.1474 9.1789 9.1867 11.4458 11.4642 k = 0.4356 0.2515 0.4144 ( 6369 PWs) bands (ev): -41.0169 -41.0169 -3.5156 -3.5154 -0.2314 -0.2127 2.5917 2.6289 3.7803 3.7817 6.8336 6.8381 9.2829 9.2877 9.3394 9.3512 11.3068 11.3242 k = 0.4318 0.2493 0.4268 ( 6373 PWs) bands (ev): -41.0169 -41.0169 -3.4881 -3.4878 -0.2166 -0.1962 2.4752 2.5140 3.7301 3.7314 6.7997 6.8050 9.4283 9.4324 9.5025 9.5171 11.1654 11.1811 k = 0.4280 0.2471 0.4392 ( 6379 PWs) bands (ev): -41.0169 -41.0169 -3.4598 -3.4595 -0.2025 -0.1804 2.3638 2.4042 3.6806 3.6819 6.7646 6.7707 9.5775 9.5816 9.6644 9.6821 11.0258 11.0390 k = 0.4242 0.2449 0.4515 ( 6383 PWs) bands (ev): -41.0169 -41.0169 -3.4309 -3.4305 -0.1896 -0.1655 2.2582 2.3002 3.6321 3.6333 6.7289 6.7357 9.7302 9.7349 9.8208 9.8422 10.8936 10.9026 k = 0.4205 0.2427 0.4639 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.4016 -3.4012 -0.1780 -0.1521 2.1590 2.2027 3.5846 3.5859 6.6929 6.7004 9.8851 9.8921 9.9630 9.9888 10.7789 10.7813 k = 0.4167 0.2406 0.4763 ( 6384 PWs) bands (ev): -41.0168 -41.0168 -3.3722 -3.3716 -0.1683 -0.1405 2.0670 2.1125 3.5385 3.5397 6.6571 6.6651 10.0300 10.0525 10.0807 10.1006 10.6970 10.7043 k = 0.4129 0.2384 0.4887 ( 6377 PWs) bands (ev): -41.0168 -41.0168 -3.3427 -3.3421 -0.1607 -0.1310 1.9830 2.0302 3.4937 3.4949 6.6217 6.6302 10.0796 10.1336 10.2182 10.2231 10.6916 10.7059 k = 0.4091 0.2362 0.5010 ( 6374 PWs) bands (ev): -41.0168 -41.0168 -3.3137 -3.3130 -0.1555 -0.1240 1.9077 1.9565 3.4505 3.4517 6.5870 6.5960 10.0287 10.0782 10.3852 10.3872 10.7782 10.7913 k = 0.4053 0.2340 0.5134 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.2852 -3.2844 -0.1530 -0.1198 1.8416 1.8919 3.4089 3.4101 6.5532 6.5626 9.9282 9.9727 10.5553 10.5563 10.9165 10.9261 k = 0.4015 0.2318 0.5258 ( 6376 PWs) bands (ev): -41.0168 -41.0168 -3.2578 -3.2568 -0.1532 -0.1185 1.7854 1.8370 3.3691 3.3703 6.5205 6.5302 9.8069 9.8478 10.7277 10.7282 11.0756 11.0827 k = 0.3977 0.2296 0.5381 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -3.2316 -3.2306 -0.1560 -0.1201 1.7394 1.7921 3.3311 3.3323 6.4890 6.4990 9.6771 9.7155 10.9017 10.9019 11.2428 11.2485 k = 0.3939 0.2274 0.5505 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.2071 -3.2060 -0.1612 -0.1244 1.7038 1.7573 3.2950 3.2962 6.4589 6.4692 9.5443 9.5809 11.0764 11.0764 11.4120 11.4173 k = 0.3902 0.2253 0.5629 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -3.1848 -3.1836 -0.1684 -0.1309 1.6787 1.7327 3.2610 3.2621 6.4302 6.4408 9.4109 9.4462 11.2500 11.2501 11.5792 11.5847 k = 0.3864 0.2231 0.5753 ( 6372 PWs) bands (ev): -41.0168 -41.0168 -3.1650 -3.1637 -0.1769 -0.1392 1.6638 1.7180 3.2289 3.2301 6.4031 6.4139 9.2782 9.3125 11.4198 11.4200 11.7400 11.7465 k = 0.3826 0.2209 0.5876 ( 6371 PWs) bands (ev): -41.0168 -41.0168 -3.1481 -3.1468 -0.1858 -0.1482 1.6588 1.7128 3.1990 3.2002 6.3778 6.3887 9.1470 9.1805 11.5805 11.5808 11.8884 11.8962 k = 0.3788 0.2187 0.6000 ( 6367 PWs) bands (ev): -41.0168 -41.0168 -3.1347 -3.1334 -0.1943 -0.1570 1.6631 1.7166 3.1712 3.1724 6.3541 6.3653 9.0178 9.0506 11.7219 11.7223 12.0156 12.0246 k = 0.3750 0.2165 0.6124 ( 6343 PWs) bands (ev): -41.0168 -41.0168 -3.1252 -3.1238 -0.2012 -0.1645 1.6760 1.7289 3.1456 3.1468 6.3323 6.3436 8.8910 8.9233 11.8289 11.8294 12.1115 12.1207 k = 0.6250-0.0722 0.4082 ( 6343 PWs) bands (ev): -41.0168 -41.0168 -3.1252 -3.1238 -0.2012 -0.1645 1.6760 1.7289 3.1456 3.1468 6.3323 6.3436 8.8910 8.9233 11.8289 11.8294 12.1115 12.1207 k = 0.6184-0.0836 0.4082 ( 6375 PWs) bands (ev): -41.0168 -41.0168 -3.1134 -3.1120 -0.2109 -0.1755 1.7091 1.7606 3.1041 3.1054 6.2962 6.3077 8.6754 8.7070 11.9774 11.9779 12.2473 12.2554 k = 0.6118-0.0950 0.4082 ( 6375 PWs) bands (ev): -41.0168 -41.0168 -3.1041 -3.1027 -0.2195 -0.1856 1.7493 1.7993 3.0646 3.0660 6.2602 6.2720 8.4653 8.4962 12.1278 12.1284 12.3846 12.3915 k = 0.6053-0.1064 0.4082 ( 6391 PWs) bands (ev): -41.0168 -41.0168 -3.0969 -3.0955 -0.2273 -0.1951 1.7962 1.8445 3.0273 3.0287 6.2241 6.2360 8.2613 8.2917 12.2798 12.2805 12.5232 12.5288 k = 0.5987-0.1177 0.4082 ( 6389 PWs) bands (ev): -41.0168 -41.0168 -3.0917 -3.0903 -0.2345 -0.2042 1.8496 1.8960 2.9920 2.9935 6.1876 6.1996 8.0642 8.0941 12.4333 12.4341 12.6626 12.6670 k = 0.5921-0.1291 0.4082 ( 6385 PWs) bands (ev): -41.0168 -41.0168 -3.0881 -3.0868 -0.2413 -0.2129 1.9087 1.9532 2.9590 2.9606 6.1502 6.1623 7.8751 7.9045 12.5880 12.5890 12.8026 12.8057 k = 0.5855-0.1405 0.4082 ( 6375 PWs) bands (ev): -41.0168 -41.0168 -3.0859 -3.0847 -0.2478 -0.2214 1.9731 2.0154 2.9281 2.9298 6.1115 6.1236 7.6950 7.7238 12.7435 12.7447 12.9428 12.9444 k = 0.5789-0.1519 0.4082 ( 6379 PWs) bands (ev): -41.0168 -41.0168 -3.0849 -3.0837 -0.2539 -0.2296 2.0418 2.0820 2.8994 2.9012 6.0709 6.0829 7.5251 7.5532 12.8994 12.9009 13.0825 13.0828 k = 0.5724-0.1633 0.4082 ( 6379 PWs) bands (ev): -41.0168 -41.0168 -3.0848 -3.0838 -0.2598 -0.2375 2.1139 2.1519 2.8730 2.8749 6.0278 6.0394 7.3669 7.3941 13.0550 13.0569 13.2202 13.2213 k = 0.5658-0.1747 0.4082 ( 6375 PWs) bands (ev): -41.0168 -41.0168 -3.0855 -3.0845 -0.2653 -0.2451 2.1885 2.2241 2.8489 2.8510 5.9816 5.9927 7.2219 7.2478 13.2092 13.2118 13.3559 13.3583 k = 0.5592-0.1861 0.4082 ( 6379 PWs) bands (ev): -41.0168 -41.0168 -3.0867 -3.0858 -0.2705 -0.2524 2.2642 2.2974 2.8271 2.8294 5.9320 5.9422 7.0914 7.1157 13.3607 13.3643 13.4894 13.4927 k = 0.5526-0.1975 0.4082 ( 6375 PWs) bands (ev): -41.0168 -41.0168 -3.0883 -3.0875 -0.2752 -0.2592 2.3397 2.3704 2.8076 2.8102 5.8790 5.8880 6.9768 6.9991 13.5074 13.5124 13.6197 13.6234 k = 0.5461-0.2089 0.4082 ( 6376 PWs) bands (ev): -41.0168 -41.0168 -3.0900 -3.0893 -0.2795 -0.2656 2.4132 2.4414 2.7907 2.7936 5.8232 5.8307 6.8787 6.8985 13.6464 13.6536 13.7461 13.7491 k = 0.5395-0.2203 0.4082 ( 6378 PWs) bands (ev): -41.0168 -41.0168 -3.0918 -3.0912 -0.2832 -0.2714 2.4830 2.5085 2.7764 2.7796 5.7659 5.7719 6.7971 6.8142 13.7741 13.7841 13.8671 13.8684 k = 0.5329-0.2317 0.4082 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.0935 -3.0930 -0.2864 -0.2765 2.5468 2.5694 2.7650 2.7686 5.7096 5.7141 6.7314 6.7456 13.8875 13.9000 13.9789 13.9798 k = 0.5263-0.2431 0.4082 ( 6382 PWs) bands (ev): -41.0168 -41.0168 -3.0951 -3.0946 -0.2888 -0.2810 2.6020 2.6214 2.7572 2.7611 5.6572 5.6602 6.6804 6.6917 13.9842 13.9978 14.0772 14.0798 k = 0.5197-0.2545 0.4082 ( 6378 PWs) bands (ev): -41.0168 -41.0168 -3.0963 -3.0960 -0.2906 -0.2847 2.6456 2.6612 2.7543 2.7579 5.6119 5.6138 6.6429 6.6512 14.0627 14.0754 14.1589 14.1620 k = 0.5132-0.2659 0.4082 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -3.0973 -3.0970 -0.2916 -0.2877 2.6750 2.6855 2.7575 2.7598 5.5769 5.5779 6.6174 6.6229 14.1215 14.1313 14.2201 14.2228 k = 0.5066-0.2773 0.4082 ( 6366 PWs) bands (ev): -41.0168 -41.0168 -3.0978 -3.0977 -0.2918 -0.2899 2.6904 2.6953 2.7640 2.7648 5.5547 5.5552 6.6031 6.6059 14.1588 14.1641 14.2582 14.2598 k = 0.5000-0.2887 0.4082 ( 6386 PWs) bands (ev): -41.0168 -41.0168 -3.0980 -3.0980 -0.2913 -0.2913 2.6962 2.6962 2.7673 2.7673 5.5473 5.5473 6.5993 6.5993 14.1733 14.1733 14.2716 14.2716 Writing output data file LiAlGe.save init_run : 0.82s CPU 0.48s WALL ( 1 calls) electrons : 174.26s CPU 93.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.09s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 174.26s CPU 93.97s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.14s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 353 calls) cegterg : 149.62s CPU 78.88s WALL ( 355 calls) Called by sum_band: Called by *egterg: h_psi : 120.02s CPU 63.37s WALL ( 5543 calls) s_psi : 2.70s CPU 1.35s WALL ( 5543 calls) g_psi : 0.22s CPU 0.13s WALL ( 4835 calls) cdiaghg : 33.46s CPU 17.64s WALL ( 5188 calls) cegterg:over : 3.70s CPU 1.95s WALL ( 4835 calls) cegterg:upda : 3.82s CPU 2.08s WALL ( 4835 calls) cegterg:last : 2.03s CPU 1.04s WALL ( 1096 calls) cdiaghg:chol : 2.03s CPU 1.09s WALL ( 5188 calls) cdiaghg:inve : 0.48s CPU 0.23s WALL ( 5188 calls) cdiaghg:para : 2.22s CPU 1.18s WALL ( 10376 calls) Called by h_psi: h_psi:vloc : 113.88s CPU 60.13s WALL ( 5543 calls) h_psi:vnl : 5.97s CPU 3.15s WALL ( 5543 calls) add_vuspsi : 3.08s CPU 1.63s WALL ( 5543 calls) General routines calbec : 2.85s CPU 1.50s WALL ( 5543 calls) fft : 0.09s CPU 0.05s WALL ( 15 calls) fftw : 108.50s CPU 57.34s WALL ( 266100 calls) davcio : 0.51s CPU 0.59s WALL ( 706 calls) Parallel routines fft_scatter : 44.86s CPU 23.32s WALL ( 266115 calls) PWSCF : 3m 4.56s CPU 1m52.58s WALL This run was terminated on: 5:44:57 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=