Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:57:48 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: ./LiAlSi.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 49 49 13 1380 1380 203 Max 50 50 14 1384 1384 207 Sum 1789 1789 499 49757 49757 7391 bravais-lattice index = 14 lattice parameter (alat) = 7.9250 a.u. unit-cell volume = 351.9463 (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)= 7.924961 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 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. # 2 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 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= 354 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028249 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028249 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028249 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028249 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028249 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028249 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028249 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028249 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028249 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028249 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028249 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028249 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028249 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028249 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028249 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028249 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028249 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028249 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028249 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028249 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028249 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028249 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028249 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028249 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028249 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028249 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028249 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028249 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028249 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028249 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028249 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028249 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028249 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028249 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028249 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028249 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028249 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028249 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028249 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028249 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028249 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028249 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028249 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028249 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028249 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028249 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028249 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028249 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028249 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028249 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028249 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028249 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028249 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028249 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028249 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028249 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028249 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028249 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028249 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028249 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028249 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028249 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028249 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028249 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028249 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028249 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028249 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028249 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028249 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028249 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028249 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028249 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028249 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028249 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028249 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028249 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028249 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028249 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028249 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028249 k( 82) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028249 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028249 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028249 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028249 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028249 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028249 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028249 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028249 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028249 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028249 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028249 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028249 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028249 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028249 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028249 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028249 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028249 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028249 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028249 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028249 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028249 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028249 k( 104) = ( 0.3684211 0.2127080 0.6016291), wk = 0.0028249 k( 105) = ( 0.3618421 0.2089096 0.5908857), wk = 0.0028249 k( 106) = ( 0.3552632 0.2051113 0.5801423), wk = 0.0028249 k( 107) = ( 0.3486842 0.2013129 0.5693989), wk = 0.0028249 k( 108) = ( 0.3421053 0.1975146 0.5586556), wk = 0.0028249 k( 109) = ( 0.3355263 0.1937162 0.5479122), wk = 0.0028249 k( 110) = ( 0.3289474 0.1899179 0.5371688), wk = 0.0028249 k( 111) = ( 0.3223684 0.1861195 0.5264254), wk = 0.0028249 k( 112) = ( 0.3157895 0.1823211 0.5156821), wk = 0.0028249 k( 113) = ( 0.3092105 0.1785228 0.5049387), wk = 0.0028249 k( 114) = ( 0.3026316 0.1747244 0.4941953), wk = 0.0028249 k( 115) = ( 0.2960526 0.1709261 0.4834519), wk = 0.0028249 k( 116) = ( 0.2894737 0.1671277 0.4727086), wk = 0.0028249 k( 117) = ( 0.2828947 0.1633294 0.4619652), wk = 0.0028249 k( 118) = ( 0.2763158 0.1595310 0.4512218), wk = 0.0028249 k( 119) = ( 0.2697368 0.1557326 0.4404784), wk = 0.0028249 k( 120) = ( 0.2631579 0.1519343 0.4297350), wk = 0.0028249 k( 121) = ( 0.2565789 0.1481359 0.4189917), wk = 0.0028249 k( 122) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0028249 k( 123) = ( 0.2434210 0.1405392 0.3975049), wk = 0.0028249 k( 124) = ( 0.2368421 0.1367409 0.3867615), wk = 0.0028249 k( 125) = ( 0.2302632 0.1329425 0.3760182), wk = 0.0028249 k( 126) = ( 0.2236842 0.1291441 0.3652748), wk = 0.0028249 k( 127) = ( 0.2171053 0.1253458 0.3545314), wk = 0.0028249 k( 128) = ( 0.2105263 0.1215474 0.3437880), wk = 0.0028249 k( 129) = ( 0.2039474 0.1177491 0.3330447), wk = 0.0028249 k( 130) = ( 0.1973684 0.1139507 0.3223013), wk = 0.0028249 k( 131) = ( 0.1907895 0.1101524 0.3115579), wk = 0.0028249 k( 132) = ( 0.1842105 0.1063540 0.3008145), wk = 0.0028249 k( 133) = ( 0.1776316 0.1025556 0.2900712), wk = 0.0028249 k( 134) = ( 0.1710526 0.0987573 0.2793278), wk = 0.0028249 k( 135) = ( 0.1644737 0.0949589 0.2685844), wk = 0.0028249 k( 136) = ( 0.1578947 0.0911606 0.2578410), wk = 0.0028249 k( 137) = ( 0.1513158 0.0873622 0.2470977), wk = 0.0028249 k( 138) = ( 0.1447368 0.0835639 0.2363543), wk = 0.0028249 k( 139) = ( 0.1381579 0.0797655 0.2256109), wk = 0.0028249 k( 140) = ( 0.1315790 0.0759671 0.2148675), wk = 0.0028249 k( 141) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0028249 k( 142) = ( 0.1184210 0.0683704 0.1933808), wk = 0.0028249 k( 143) = ( 0.1118421 0.0645721 0.1826374), wk = 0.0028249 k( 144) = ( 0.1052632 0.0607737 0.1718940), wk = 0.0028249 k( 145) = ( 0.0986842 0.0569754 0.1611506), wk = 0.0028249 k( 146) = ( 0.0921053 0.0531770 0.1504073), wk = 0.0028249 k( 147) = ( 0.0855263 0.0493786 0.1396639), wk = 0.0028249 k( 148) = ( 0.0789474 0.0455803 0.1289205), wk = 0.0028249 k( 149) = ( 0.0723684 0.0417819 0.1181771), wk = 0.0028249 k( 150) = ( 0.0657895 0.0379836 0.1074338), wk = 0.0028249 k( 151) = ( 0.0592105 0.0341852 0.0966904), wk = 0.0028249 k( 152) = ( 0.0526316 0.0303869 0.0859470), wk = 0.0028249 k( 153) = ( 0.0460526 0.0265885 0.0752036), wk = 0.0028249 k( 154) = ( 0.0394737 0.0227901 0.0644603), wk = 0.0028249 k( 155) = ( 0.0328947 0.0189918 0.0537169), wk = 0.0028249 k( 156) = ( 0.0263158 0.0151934 0.0429735), wk = 0.0028249 k( 157) = ( 0.0197368 0.0113951 0.0322301), wk = 0.0028249 k( 158) = ( 0.0131579 0.0075967 0.0214868), wk = 0.0028249 k( 159) = ( 0.0065790 0.0037984 0.0107434), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 162) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028249 k( 163) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028249 k( 164) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028249 k( 165) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028249 k( 166) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028249 k( 167) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028249 k( 168) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028249 k( 169) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028249 k( 170) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028249 k( 171) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028249 k( 172) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028249 k( 173) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028249 k( 174) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028249 k( 175) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028249 k( 176) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028249 k( 177) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028249 k( 178) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028249 k( 179) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028249 k( 180) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028249 k( 181) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028249 k( 182) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028249 k( 183) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028249 k( 184) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028249 k( 185) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028249 k( 186) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028249 k( 187) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028249 k( 188) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028249 k( 189) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028249 k( 190) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028249 k( 191) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028249 k( 192) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028249 k( 193) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028249 k( 194) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028249 k( 195) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028249 k( 196) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028249 k( 197) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028249 k( 198) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028249 k( 199) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028249 k( 200) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028249 k( 201) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028249 k( 202) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028249 k( 203) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028249 k( 204) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028249 k( 205) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028249 k( 206) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028249 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028249 k( 208) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028249 k( 209) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028249 k( 210) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028249 k( 211) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028249 k( 212) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028249 k( 213) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028249 k( 214) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028249 k( 215) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028249 k( 216) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028249 k( 217) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028249 k( 218) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028249 k( 219) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028249 k( 220) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028249 k( 221) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028249 k( 222) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028249 k( 223) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028249 k( 224) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028249 k( 225) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028249 k( 226) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028249 k( 227) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028249 k( 228) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028249 k( 229) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028249 k( 230) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028249 k( 231) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028249 k( 232) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028249 k( 233) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028249 k( 234) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028249 k( 235) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028249 k( 236) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028249 k( 237) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028249 k( 238) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028249 k( 239) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028249 k( 240) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028249 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028249 k( 242) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028249 k( 243) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028249 k( 244) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028249 k( 245) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028249 k( 246) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028249 k( 247) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028249 k( 248) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028249 k( 249) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028249 k( 250) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028249 k( 251) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028249 k( 252) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028249 k( 253) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028249 k( 254) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028249 k( 255) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028249 k( 256) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028249 k( 257) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028249 k( 258) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028249 k( 259) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028249 k( 260) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028249 k( 261) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028249 k( 262) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028249 k( 263) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028249 k( 264) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028249 k( 265) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028249 k( 266) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028249 k( 267) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028249 k( 268) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028249 k( 269) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028249 k( 270) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028249 k( 271) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028249 k( 272) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028249 k( 273) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028249 k( 274) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028249 k( 275) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028249 k( 276) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028249 k( 277) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028249 k( 278) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028249 k( 279) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028249 k( 280) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028249 k( 281) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028249 k( 282) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028249 k( 283) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028249 k( 284) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028249 k( 285) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028249 k( 286) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028249 k( 287) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028249 k( 288) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028249 k( 289) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028249 k( 290) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028249 k( 291) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028249 k( 292) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028249 k( 293) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028249 k( 294) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028249 k( 295) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028249 k( 296) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028249 k( 297) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028249 k( 298) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028249 k( 299) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028249 k( 300) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028249 k( 301) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028249 k( 302) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028249 k( 303) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028249 k( 304) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028249 k( 305) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028249 k( 306) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028249 k( 307) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028249 k( 308) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028249 k( 309) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028249 k( 310) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028249 k( 311) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028249 k( 312) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028249 k( 313) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028249 k( 314) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028249 k( 315) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028249 k( 316) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028249 k( 317) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028249 k( 318) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028249 k( 319) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028249 k( 320) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028249 k( 321) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028249 k( 322) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028249 k( 323) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028249 k( 324) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028249 k( 325) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028249 k( 326) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028249 k( 327) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028249 k( 328) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028249 k( 329) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028249 k( 330) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028249 k( 331) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028249 k( 332) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028249 k( 333) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028249 k( 334) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028249 k( 335) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028249 k( 336) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028249 k( 337) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028249 k( 338) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028249 k( 339) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028249 k( 340) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028249 k( 341) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028249 k( 342) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028249 k( 343) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028249 k( 344) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028249 k( 345) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028249 k( 346) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028249 k( 347) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028249 k( 348) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028249 k( 349) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028249 k( 350) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028249 k( 351) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028249 k( 352) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028249 k( 353) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028249 k( 354) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0094340 -0.0000000 0.0094340), wk = 0.0028249 k( 3) = ( 0.0188679 -0.0000000 0.0188679), wk = 0.0028249 k( 4) = ( 0.0283019 0.0000000 0.0283019), wk = 0.0028249 k( 5) = ( 0.0377359 -0.0000000 0.0377358), wk = 0.0028249 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028249 k( 7) = ( 0.0566038 -0.0000000 0.0566038), wk = 0.0028249 k( 8) = ( 0.0660377 -0.0000000 0.0660377), wk = 0.0028249 k( 9) = ( 0.0754717 -0.0000000 0.0754717), wk = 0.0028249 k( 10) = ( 0.0849057 -0.0000000 0.0849057), wk = 0.0028249 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028249 k( 12) = ( 0.1037736 0.0000000 0.1037736), wk = 0.0028249 k( 13) = ( 0.1132076 0.0000000 0.1132075), wk = 0.0028249 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028249 k( 15) = ( 0.1320755 -0.0000000 0.1320755), wk = 0.0028249 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028249 k( 17) = ( 0.1509434 -0.0000000 0.1509434), wk = 0.0028249 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028249 k( 19) = ( 0.1698113 -0.0000000 0.1698113), wk = 0.0028249 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028249 k( 21) = ( 0.1886792 -0.0000000 0.1886792), wk = 0.0028249 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028249 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028249 k( 24) = ( 0.2169811 -0.0000000 0.2169811), wk = 0.0028249 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028249 k( 26) = ( 0.2358491 0.0000000 0.2358491), wk = 0.0028249 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028249 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028249 k( 29) = ( 0.2641509 -0.0000000 0.2641509), wk = 0.0028249 k( 30) = ( 0.2735849 -0.0000000 0.2735849), wk = 0.0028249 k( 31) = ( 0.2830189 -0.0000000 0.2830189), wk = 0.0028249 k( 32) = ( 0.2924528 -0.0000000 0.2924528), wk = 0.0028249 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028249 k( 34) = ( 0.3113207 -0.0000000 0.3113207), wk = 0.0028249 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028249 k( 36) = ( 0.3301887 -0.0000000 0.3301887), wk = 0.0028249 k( 37) = ( 0.3396226 -0.0000000 0.3396226), wk = 0.0028249 k( 38) = ( 0.3490566 -0.0000000 0.3490566), wk = 0.0028249 k( 39) = ( 0.3584906 0.0000000 0.3584906), wk = 0.0028249 k( 40) = ( 0.3679245 -0.0000000 0.3679245), wk = 0.0028249 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028249 k( 42) = ( 0.3867925 -0.0000000 0.3867924), wk = 0.0028249 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028249 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028249 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028249 k( 46) = ( 0.4245283 0.0000000 0.4245283), wk = 0.0028249 k( 47) = ( 0.4339623 -0.0000000 0.4339623), wk = 0.0028249 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028249 k( 49) = ( 0.4528302 0.0000000 0.4528302), wk = 0.0028249 k( 50) = ( 0.4622641 -0.0000000 0.4622641), wk = 0.0028249 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028249 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028249 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028249 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028249 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028249 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028249 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028249 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028249 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028249 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028249 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028249 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028249 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028249 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028249 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028249 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028249 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028249 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028249 k( 71) = ( 0.5000000 0.1481481 0.6481482), wk = 0.0028249 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028249 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028249 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028249 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028249 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028249 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028249 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028249 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028249 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028249 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028249 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028249 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028249 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028249 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028249 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028249 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028249 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028249 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028249 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028249 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028249 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028249 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028249 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028249 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028249 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028249 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028249 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028249 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028249 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028249 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028249 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028249 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028249 k( 104) = ( 0.3684211 0.3684211 0.7368421), wk = 0.0028249 k( 105) = ( 0.3618421 0.3618421 0.7236842), wk = 0.0028249 k( 106) = ( 0.3552632 0.3552632 0.7105263), wk = 0.0028249 k( 107) = ( 0.3486842 0.3486842 0.6973684), wk = 0.0028249 k( 108) = ( 0.3421053 0.3421053 0.6842105), wk = 0.0028249 k( 109) = ( 0.3355263 0.3355263 0.6710526), wk = 0.0028249 k( 110) = ( 0.3289474 0.3289474 0.6578947), wk = 0.0028249 k( 111) = ( 0.3223684 0.3223684 0.6447368), wk = 0.0028249 k( 112) = ( 0.3157895 0.3157895 0.6315789), wk = 0.0028249 k( 113) = ( 0.3092105 0.3092105 0.6184211), wk = 0.0028249 k( 114) = ( 0.3026316 0.3026316 0.6052632), wk = 0.0028249 k( 115) = ( 0.2960526 0.2960526 0.5921053), wk = 0.0028249 k( 116) = ( 0.2894737 0.2894737 0.5789474), wk = 0.0028249 k( 117) = ( 0.2828947 0.2828947 0.5657895), wk = 0.0028249 k( 118) = ( 0.2763158 0.2763158 0.5526316), wk = 0.0028249 k( 119) = ( 0.2697368 0.2697368 0.5394737), wk = 0.0028249 k( 120) = ( 0.2631579 0.2631579 0.5263158), wk = 0.0028249 k( 121) = ( 0.2565789 0.2565789 0.5131579), wk = 0.0028249 k( 122) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028249 k( 123) = ( 0.2434210 0.2434210 0.4868421), wk = 0.0028249 k( 124) = ( 0.2368421 0.2368421 0.4736842), wk = 0.0028249 k( 125) = ( 0.2302632 0.2302632 0.4605263), wk = 0.0028249 k( 126) = ( 0.2236842 0.2236842 0.4473684), wk = 0.0028249 k( 127) = ( 0.2171053 0.2171053 0.4342105), wk = 0.0028249 k( 128) = ( 0.2105263 0.2105263 0.4210526), wk = 0.0028249 k( 129) = ( 0.2039474 0.2039474 0.4078947), wk = 0.0028249 k( 130) = ( 0.1973684 0.1973684 0.3947368), wk = 0.0028249 k( 131) = ( 0.1907895 0.1907895 0.3815789), wk = 0.0028249 k( 132) = ( 0.1842105 0.1842105 0.3684210), wk = 0.0028249 k( 133) = ( 0.1776316 0.1776316 0.3552632), wk = 0.0028249 k( 134) = ( 0.1710526 0.1710526 0.3421053), wk = 0.0028249 k( 135) = ( 0.1644737 0.1644737 0.3289474), wk = 0.0028249 k( 136) = ( 0.1578947 0.1578947 0.3157895), wk = 0.0028249 k( 137) = ( 0.1513158 0.1513158 0.3026316), wk = 0.0028249 k( 138) = ( 0.1447368 0.1447368 0.2894737), wk = 0.0028249 k( 139) = ( 0.1381579 0.1381579 0.2763158), wk = 0.0028249 k( 140) = ( 0.1315790 0.1315790 0.2631579), wk = 0.0028249 k( 141) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0028249 k( 142) = ( 0.1184210 0.1184210 0.2368421), wk = 0.0028249 k( 143) = ( 0.1118421 0.1118421 0.2236842), wk = 0.0028249 k( 144) = ( 0.1052632 0.1052632 0.2105263), wk = 0.0028249 k( 145) = ( 0.0986842 0.0986842 0.1973684), wk = 0.0028249 k( 146) = ( 0.0921053 0.0921053 0.1842105), wk = 0.0028249 k( 147) = ( 0.0855263 0.0855263 0.1710526), wk = 0.0028249 k( 148) = ( 0.0789474 0.0789474 0.1578947), wk = 0.0028249 k( 149) = ( 0.0723684 0.0723684 0.1447368), wk = 0.0028249 k( 150) = ( 0.0657895 0.0657895 0.1315790), wk = 0.0028249 k( 151) = ( 0.0592105 0.0592105 0.1184210), wk = 0.0028249 k( 152) = ( 0.0526316 0.0526316 0.1052632), wk = 0.0028249 k( 153) = ( 0.0460526 0.0460526 0.0921053), wk = 0.0028249 k( 154) = ( 0.0394737 0.0394737 0.0789474), wk = 0.0028249 k( 155) = ( 0.0328947 0.0328947 0.0657895), wk = 0.0028249 k( 156) = ( 0.0263158 0.0263158 0.0526316), wk = 0.0028249 k( 157) = ( 0.0197368 0.0197368 0.0394737), wk = 0.0028249 k( 158) = ( 0.0131579 0.0131579 0.0263158), wk = 0.0028249 k( 159) = ( 0.0065790 0.0065790 0.0131579), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 162) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028249 k( 163) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028249 k( 164) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028249 k( 165) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028249 k( 166) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028249 k( 167) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028249 k( 168) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028249 k( 169) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028249 k( 170) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028249 k( 171) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0028249 k( 172) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028249 k( 173) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028249 k( 174) = ( 0.1413043 0.1413043 0.1413043), wk = 0.0028249 k( 175) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028249 k( 176) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028249 k( 177) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028249 k( 178) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028249 k( 179) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028249 k( 180) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028249 k( 181) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028249 k( 182) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028249 k( 183) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028249 k( 184) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 185) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028249 k( 186) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028249 k( 187) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028249 k( 188) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028249 k( 189) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028249 k( 190) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028249 k( 191) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028249 k( 192) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028249 k( 193) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028249 k( 194) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028249 k( 195) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028249 k( 196) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028249 k( 197) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028249 k( 198) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028249 k( 199) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028249 k( 200) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028249 k( 201) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028249 k( 202) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028249 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028249 k( 204) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028249 k( 205) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028249 k( 206) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028249 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 209) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028249 k( 210) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028249 k( 211) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028249 k( 212) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028249 k( 213) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028249 k( 214) = ( 0.5227273 0.4545454 0.5227273), wk = 0.0028249 k( 215) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028249 k( 216) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028249 k( 217) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028249 k( 218) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028249 k( 219) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028249 k( 220) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028249 k( 221) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028249 k( 222) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028249 k( 223) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028249 k( 224) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028249 k( 225) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028249 k( 226) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028249 k( 227) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028249 k( 228) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028249 k( 229) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028249 k( 230) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028249 k( 231) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028249 k( 232) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028249 k( 233) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028249 k( 234) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028249 k( 235) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0028249 k( 236) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028249 k( 237) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028249 k( 238) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028249 k( 239) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028249 k( 240) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028249 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028249 k( 242) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028249 k( 243) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028249 k( 244) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028249 k( 245) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028249 k( 246) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028249 k( 247) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028249 k( 248) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028249 k( 249) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028249 k( 250) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028249 k( 251) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028249 k( 252) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028249 k( 253) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028249 k( 254) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028249 k( 255) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028249 k( 256) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028249 k( 257) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028249 k( 258) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028249 k( 259) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028249 k( 260) = ( 0.5065789 0.2500000 0.7434210), wk = 0.0028249 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028249 k( 262) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028249 k( 263) = ( 0.5000000 0.2565789 0.7434210), wk = 0.0028249 k( 264) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028249 k( 265) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028249 k( 266) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028249 k( 267) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028249 k( 268) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028249 k( 269) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028249 k( 270) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028249 k( 271) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028249 k( 272) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028249 k( 273) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028249 k( 274) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028249 k( 275) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028249 k( 276) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028249 k( 277) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028249 k( 278) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028249 k( 279) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028249 k( 280) = ( 0.5000000 0.3684211 0.6315789), wk = 0.0028249 k( 281) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028249 k( 282) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028249 k( 283) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028249 k( 284) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028249 k( 285) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028249 k( 286) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028249 k( 287) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028249 k( 288) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028249 k( 289) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028249 k( 290) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028249 k( 291) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028249 k( 292) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028249 k( 293) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028249 k( 294) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028249 k( 295) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028249 k( 296) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028249 k( 297) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028249 k( 298) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028249 k( 299) = ( 0.5000000 0.4934211 0.5065789), wk = 0.0028249 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 302) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028249 k( 303) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028249 k( 304) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028249 k( 305) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028249 k( 306) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028249 k( 307) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028249 k( 308) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028249 k( 309) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028249 k( 310) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028249 k( 311) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028249 k( 312) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028249 k( 313) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028249 k( 314) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028249 k( 315) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028249 k( 316) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028249 k( 317) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028249 k( 318) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028249 k( 319) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028249 k( 320) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028249 k( 321) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028249 k( 322) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028249 k( 323) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028249 k( 324) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028249 k( 325) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028249 k( 326) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028249 k( 327) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0028249 k( 328) = ( 0.3977273 0.3977273 0.7045454), wk = 0.0028249 k( 329) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028249 k( 330) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028249 k( 331) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028249 k( 332) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028249 k( 333) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028249 k( 334) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028249 k( 335) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028249 k( 336) = ( 0.6184211 0.2368421 0.6184210), wk = 0.0028249 k( 337) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028249 k( 338) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028249 k( 339) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028249 k( 340) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028249 k( 341) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028249 k( 342) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028249 k( 343) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028249 k( 344) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028249 k( 345) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028249 k( 346) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028249 k( 347) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028249 k( 348) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028249 k( 349) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028249 k( 350) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028249 k( 351) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028249 k( 352) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028249 k( 353) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028249 k( 354) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 Dense grid: 49757 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 350, 18) NL pseudopotentials 0.22 Mb ( 175, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1383) G-vector shells 0.00 Mb ( 391) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 350, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.05 Mb ( 82, 2, 18) The potential is recalculated from file : ./LiAlSi.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 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 3.8 secs Computing kpt #: 7 total cpu time spent up to now is 4.1 secs Computing kpt #: 8 total cpu time spent up to now is 4.3 secs Computing kpt #: 9 total cpu time spent up to now is 4.6 secs Computing kpt #: 10 total cpu time spent up to now is 4.9 secs Computing kpt #: 11 total cpu time spent up to now is 5.1 secs Computing kpt #: 12 total cpu time spent up to now is 5.4 secs Computing kpt #: 13 total cpu time spent up to now is 5.7 secs Computing kpt #: 14 total cpu time spent up to now is 5.9 secs Computing kpt #: 15 total cpu time spent up to now is 6.1 secs Computing kpt #: 16 total cpu time spent up to now is 6.3 secs Computing kpt #: 17 total cpu time spent up to now is 6.6 secs Computing kpt #: 18 total cpu time spent up to now is 6.8 secs Computing kpt #: 19 total cpu time spent up to now is 7.0 secs Computing kpt #: 20 total cpu time spent up to now is 7.2 secs Computing kpt #: 21 total cpu time spent up to now is 7.5 secs Computing kpt #: 22 total cpu time spent up to now is 7.7 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total cpu time spent up to now is 16.4 secs Computing kpt #: 55 total cpu time spent up to now is 16.6 secs Computing kpt #: 56 total cpu time spent up to now is 16.9 secs Computing kpt #: 57 total cpu time spent up to now is 17.2 secs Computing kpt #: 58 total cpu time spent up to now is 17.5 secs Computing kpt #: 59 total cpu time spent up to now is 17.8 secs Computing kpt #: 60 total cpu time spent up to now is 18.1 secs Computing kpt #: 61 total cpu time spent up to now is 18.3 secs Computing kpt #: 62 total cpu time spent up to now is 18.6 secs Computing kpt #: 63 total cpu time spent up to now is 18.9 secs Computing kpt #: 64 total cpu time spent up to now is 19.2 secs Computing kpt #: 65 total cpu time spent up to now is 19.4 secs Computing kpt #: 66 total cpu time spent up to now is 19.7 secs Computing kpt #: 67 total cpu time spent up to now is 19.9 secs Computing kpt #: 68 total cpu time spent up to now is 20.2 secs Computing kpt #: 69 total cpu time spent up to now is 20.4 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spent up to now is 24.2 secs Computing kpt #: 86 total cpu time spent up to now is 24.5 secs Computing kpt #: 87 total cpu time spent up to now is 24.7 secs Computing kpt #: 88 total cpu time spent up to now is 24.9 secs Computing kpt #: 89 total cpu time spent up to now is 25.2 secs Computing kpt #: 90 total cpu time spent up to now is 25.4 secs Computing kpt #: 91 total cpu time spent up to now is 25.7 secs Computing kpt #: 92 total cpu time spent up to now is 25.9 secs Computing kpt #: 93 total cpu time spent up to now is 26.2 secs Computing kpt #: 94 total cpu time spent up to now is 26.5 secs Computing kpt #: 95 total cpu time spent up to now is 26.7 secs Computing kpt #: 96 total cpu time spent up to now is 27.0 secs Computing kpt #: 97 total cpu time spent up to now is 27.3 secs Computing kpt #: 98 total cpu time spent up to now is 27.6 secs Computing kpt #: 99 total cpu time spent up to now is 27.8 secs Computing kpt #: 100 total cpu time spent up to now is 28.1 secs Computing kpt #: 101 total cpu time spent up to now is 28.4 secs Computing kpt #: 102 total cpu time spent up to now is 28.7 secs Computing kpt #: 103 total cpu time spent up to now is 29.1 secs Computing kpt #: 104 total cpu time spent up to now is 29.4 secs Computing kpt #: 105 total cpu time spent up to now is 29.7 secs Computing kpt #: 106 total cpu time spent up to now is 30.0 secs Computing kpt #: 107 total cpu time spent up to now is 30.3 secs Computing kpt #: 108 total cpu time spent up to now is 30.7 secs Computing kpt #: 109 total cpu time spent up to now is 31.0 secs Computing kpt #: 110 total cpu time spent up to now is 31.3 secs Computing kpt #: 111 total cpu time spent up to now is 31.7 secs Computing kpt #: 112 total cpu time spent up to now is 32.0 secs Computing kpt #: 113 total cpu time spent up to now is 32.4 secs Computing kpt #: 114 total cpu time spent up to now is 32.7 secs Computing kpt #: 115 total cpu time spent up to now is 33.1 secs Computing kpt #: 116 total cpu time 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total cpu time spent up to now is 44.3 secs Computing kpt #: 148 total cpu time spent up to now is 44.5 secs Computing kpt #: 149 total cpu time spent up to now is 44.8 secs Computing kpt #: 150 total cpu time spent up to now is 45.1 secs Computing kpt #: 151 total cpu time spent up to now is 45.3 secs Computing kpt #: 152 total cpu time spent up to now is 45.5 secs Computing kpt #: 153 total cpu time spent up to now is 45.8 secs Computing kpt #: 154 total cpu time spent up to now is 46.0 secs Computing kpt #: 155 total cpu time spent up to now is 46.3 secs Computing kpt #: 156 total cpu time spent up to now is 46.5 secs Computing kpt #: 157 total cpu time spent up to now is 46.7 secs Computing kpt #: 158 total cpu time spent up to now is 46.9 secs Computing kpt #: 159 total cpu time spent up to now is 47.1 secs Computing kpt #: 160 total cpu time spent up to now is 47.3 secs Computing kpt #: 161 total cpu time spent up to now is 47.6 secs Computing kpt #: 162 total cpu time spent up 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total cpu time spent up to now is 56.5 secs Computing kpt #: 194 total cpu time spent up to now is 56.8 secs Computing kpt #: 195 total cpu time spent up to now is 57.1 secs Computing kpt #: 196 total cpu time spent up to now is 57.4 secs Computing kpt #: 197 total cpu time spent up to now is 57.6 secs Computing kpt #: 198 total cpu time spent up to now is 57.9 secs Computing kpt #: 199 total cpu time spent up to now is 58.2 secs Computing kpt #: 200 total cpu time spent up to now is 58.5 secs Computing kpt #: 201 total cpu time spent up to now is 58.7 secs Computing kpt #: 202 total cpu time spent up to now is 59.0 secs Computing kpt #: 203 total cpu time spent up to now is 59.3 secs Computing kpt #: 204 total cpu time spent up to now is 59.5 secs Computing kpt #: 205 total cpu time spent up to now is 59.8 secs Computing kpt #: 206 total cpu time spent up to now is 60.1 secs Computing kpt #: 207 total cpu time spent up to now is 60.3 secs Computing kpt #: 208 total cpu time spent up to now is 60.5 secs Computing kpt #: 209 total cpu time spent up to now is 60.7 secs Computing kpt #: 210 total cpu time spent up to now is 61.0 secs Computing kpt #: 211 total cpu time spent up to now is 61.2 secs Computing kpt #: 212 total cpu time spent up to now is 61.4 secs Computing kpt #: 213 total cpu time spent up to now is 61.6 secs Computing kpt #: 214 total cpu time spent up to now is 61.9 secs Computing kpt #: 215 total cpu time spent up to now is 62.1 secs Computing kpt #: 216 total cpu time spent up to now is 62.4 secs Computing kpt #: 217 total cpu time spent up to now is 62.6 secs Computing kpt #: 218 total cpu time spent up to now is 62.9 secs Computing kpt #: 219 total cpu time spent up to now is 63.2 secs Computing kpt #: 220 total cpu time spent up to now is 63.5 secs Computing kpt #: 221 total cpu time spent up to now is 63.7 secs Computing kpt #: 222 total cpu time spent up to now is 64.0 secs Computing kpt #: 223 total cpu time spent up to now is 64.2 secs Computing kpt #: 224 total cpu time spent up to now is 64.5 secs Computing kpt #: 225 total cpu time spent up to now is 64.7 secs Computing kpt #: 226 total cpu time spent up to now is 65.0 secs Computing kpt #: 227 total cpu time spent up to now is 65.3 secs Computing kpt #: 228 total cpu time spent up to now is 65.6 secs Computing kpt #: 229 total cpu time spent up to now is 65.9 secs Computing kpt #: 230 total cpu time spent up to now is 66.2 secs Computing kpt #: 231 total cpu time spent up to now is 66.5 secs Computing kpt #: 232 total cpu time spent up to now is 66.7 secs Computing kpt #: 233 total cpu time spent up to now is 67.0 secs Computing kpt #: 234 total cpu time spent up to now is 67.3 secs Computing kpt #: 235 total cpu time spent up to now is 67.5 secs Computing kpt #: 236 total cpu time spent up to now is 67.8 secs Computing kpt #: 237 total cpu time spent up to now is 68.1 secs Computing kpt #: 238 total cpu time spent up to now is 68.3 secs Computing kpt #: 239 total cpu time spent up to now is 68.6 secs Computing kpt #: 240 total cpu time spent up to now is 68.9 secs Computing kpt #: 241 total cpu time spent up to now is 69.2 secs Computing kpt #: 242 total cpu time spent up to now is 69.6 secs Computing kpt #: 243 total cpu time spent up to now is 69.9 secs Computing kpt #: 244 total cpu time spent up to now is 70.2 secs Computing kpt #: 245 total cpu time spent up to now is 70.5 secs Computing kpt #: 246 total cpu time spent up to now is 70.7 secs Computing kpt #: 247 total cpu time spent up to now is 71.0 secs Computing kpt #: 248 total cpu time spent up to now is 71.3 secs Computing kpt #: 249 total cpu time spent up to now is 71.5 secs Computing kpt #: 250 total cpu time spent up to now is 71.8 secs Computing kpt #: 251 total cpu time spent up to now is 72.0 secs Computing kpt #: 252 total cpu time spent up to now is 72.3 secs Computing kpt #: 253 total cpu time spent up to now is 72.6 secs Computing kpt #: 254 total cpu time spent up to now is 72.8 secs Computing kpt #: 255 total cpu time spent up to now is 73.1 secs Computing kpt #: 256 total cpu time spent up to now is 73.3 secs Computing kpt #: 257 total cpu time spent up to now is 73.5 secs Computing kpt #: 258 total cpu time spent up to now is 73.7 secs Computing kpt #: 259 total cpu time spent up to now is 74.0 secs Computing kpt #: 260 total cpu time spent up to now is 74.2 secs Computing kpt #: 261 total cpu time spent up to now is 74.4 secs Computing kpt #: 262 total cpu time spent up to now is 74.7 secs Computing kpt #: 263 total cpu time spent up to now is 74.9 secs Computing kpt #: 264 total cpu time spent up to now is 75.1 secs Computing kpt #: 265 total cpu time spent up to now is 75.4 secs Computing kpt #: 266 total cpu time spent up to now is 75.7 secs Computing kpt #: 267 total cpu time spent up to now is 75.9 secs Computing kpt #: 268 total cpu time spent up to now is 76.2 secs Computing kpt #: 269 total cpu time spent up to now is 76.5 secs Computing kpt #: 270 total cpu time spent up to now is 76.7 secs Computing kpt #: 271 total cpu time spent up to now is 77.0 secs Computing kpt #: 272 total cpu time spent up to now is 77.3 secs Computing kpt #: 273 total cpu time spent up to now is 77.5 secs Computing kpt #: 274 total cpu time spent up to now is 77.8 secs Computing kpt #: 275 total cpu time spent up to now is 78.1 secs Computing kpt #: 276 total cpu time spent up to now is 78.4 secs Computing kpt #: 277 total cpu time spent up to now is 78.7 secs Computing kpt #: 278 total cpu time spent up to now is 79.0 secs Computing kpt #: 279 total cpu time spent up to now is 79.2 secs Computing kpt #: 280 total cpu time spent up to now is 79.5 secs Computing kpt #: 281 total cpu time spent up to now is 79.7 secs Computing kpt #: 282 total cpu time spent up to now is 80.0 secs Computing kpt #: 283 total cpu time spent up to now is 80.3 secs Computing kpt #: 284 total cpu time spent up to now is 80.6 secs Computing kpt #: 285 total cpu time spent up to now is 80.9 secs Computing kpt #: 286 total cpu time spent up to now is 81.2 secs Computing kpt #: 287 total cpu time spent up to now is 81.5 secs Computing kpt #: 288 total cpu time spent up to now is 81.7 secs Computing kpt #: 289 total cpu time spent up to now is 82.0 secs Computing kpt #: 290 total cpu time spent up to now is 82.3 secs Computing kpt #: 291 total cpu time spent up to now is 82.6 secs Computing kpt #: 292 total cpu time spent up to now is 82.8 secs Computing kpt #: 293 total cpu time spent up to now is 83.1 secs Computing kpt #: 294 total cpu time spent up to now is 83.3 secs Computing kpt #: 295 total cpu time spent up to now is 83.6 secs Computing kpt #: 296 total cpu time spent up to now is 83.9 secs Computing kpt #: 297 total cpu time spent up to now is 84.1 secs Computing kpt #: 298 total cpu time spent up to now is 84.3 secs Computing kpt #: 299 total cpu time spent up to now is 84.5 secs Computing kpt #: 300 total cpu time spent up to now is 84.8 secs Computing kpt #: 301 total cpu time spent up to now is 85.0 secs Computing kpt #: 302 total cpu time spent up to now is 85.2 secs Computing kpt #: 303 total cpu time spent up to now is 85.4 secs Computing kpt #: 304 total cpu time spent up to now is 85.6 secs Computing kpt #: 305 total cpu time spent up to now is 85.9 secs Computing kpt #: 306 total cpu time spent up to now is 86.1 secs Computing kpt #: 307 total cpu time spent up to now is 86.4 secs Computing kpt #: 308 total cpu time spent up to now is 86.7 secs Computing kpt #: 309 total cpu time spent up to now is 87.0 secs Computing kpt #: 310 total cpu time spent up to now is 87.3 secs Computing kpt #: 311 total cpu time spent up to now is 87.6 secs Computing kpt #: 312 total cpu time spent up to now is 87.9 secs Computing kpt #: 313 total cpu time spent up to now is 88.2 secs Computing kpt #: 314 total cpu time spent up to now is 88.5 secs Computing kpt #: 315 total cpu time spent up to now is 88.8 secs Computing kpt #: 316 total cpu time spent up to now is 89.1 secs Computing kpt #: 317 total cpu time spent up to now is 89.4 secs Computing kpt #: 318 total cpu time spent up to now is 89.6 secs Computing kpt #: 319 total cpu time spent up to now is 89.9 secs Computing kpt #: 320 total cpu time spent up to now is 90.2 secs Computing kpt #: 321 total cpu time spent up to now is 90.5 secs Computing kpt #: 322 total cpu time spent up to now is 90.7 secs Computing kpt #: 323 total cpu time spent up to now is 91.0 secs Computing kpt #: 324 total cpu time spent up to now is 91.2 secs Computing kpt #: 325 total cpu time spent up to now is 91.5 secs Computing kpt #: 326 total cpu time spent up to now is 91.7 secs Computing kpt #: 327 total cpu time spent up to now is 92.0 secs Computing kpt #: 328 total cpu time spent up to now is 92.2 secs Computing kpt #: 329 total cpu time spent up to now is 92.5 secs Computing kpt #: 330 total cpu time spent up to now is 92.8 secs Computing kpt #: 331 total cpu time spent up to now is 93.0 secs Computing kpt #: 332 total cpu time spent up to now is 93.3 secs Computing kpt #: 333 total cpu time spent up to now is 93.7 secs Computing kpt #: 334 total cpu time spent up to now is 94.0 secs Computing kpt #: 335 total cpu time spent up to now is 94.4 secs Computing kpt #: 336 total cpu time spent up to now is 94.7 secs Computing kpt #: 337 total cpu time spent up to now is 95.1 secs Computing kpt #: 338 total cpu time spent up to now is 95.4 secs Computing kpt #: 339 total cpu time spent up to now is 95.8 secs Computing kpt #: 340 total cpu time spent up to now is 96.0 secs Computing kpt #: 341 total cpu time spent up to now is 96.4 secs Computing kpt #: 342 total cpu time spent up to now is 96.7 secs Computing kpt #: 343 total cpu time spent up to now is 97.0 secs Computing kpt #: 344 total cpu time spent up to now is 97.3 secs Computing kpt #: 345 total cpu time spent up to now is 97.6 secs Computing kpt #: 346 total cpu time spent up to now is 97.9 secs Computing kpt #: 347 total cpu time spent up to now is 98.3 secs Computing kpt #: 348 total cpu time spent up to now is 98.6 secs Computing kpt #: 349 total cpu time spent up to now is 98.9 secs Computing kpt #: 350 total cpu time spent up to now is 99.2 secs Computing kpt #: 351 total cpu time spent up to now is 99.5 secs Computing kpt #: 352 total cpu time spent up to now is 99.8 secs Computing kpt #: 353 total cpu time spent up to now is 100.1 secs Computing kpt #: 354 total cpu time spent up to now is 100.4 secs ethr = 1.00E-07, avg # of iterations = 15.2 total cpu time spent up to now is 100.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -40.8528 -40.8528 -4.7289 -4.7289 5.4498 5.4498 5.4878 5.4878 5.4878 5.4878 7.2085 7.2085 7.2265 7.2265 7.2265 7.2265 7.8675 7.8675 k = 0.0094-0.0054 0.0077 ( 6191 PWs) bands (ev): -40.8528 -40.8528 -4.7277 -4.7277 5.4412 5.4412 5.4784 5.4784 5.4796 5.4796 7.2125 7.2125 7.2303 7.2303 7.2360 7.2360 7.8784 7.8784 k = 0.0189-0.0109 0.0154 ( 6199 PWs) bands (ev): -40.8528 -40.8528 -4.7241 -4.7241 5.4156 5.4156 5.4509 5.4509 5.4557 5.4557 7.2111 7.2111 7.2547 7.2547 7.2642 7.2642 7.9103 7.9103 k = 0.0283-0.0163 0.0231 ( 6199 PWs) bands (ev): -40.8528 -40.8528 -4.7182 -4.7182 5.3733 5.3733 5.4081 5.4081 5.4175 5.4175 7.2031 7.2031 7.2999 7.2999 7.3095 7.3095 7.9613 7.9613 k = 0.0377-0.0218 0.0308 ( 6203 PWs) bands (ev): -40.8528 -40.8528 -4.7099 -4.7099 5.3145 5.3145 5.3536 5.3536 5.3670 5.3670 7.1915 7.1915 7.3612 7.3612 7.3699 7.3699 8.0286 8.0286 k = 0.0472-0.0272 0.0385 ( 6203 PWs) bands (ev): -40.8528 -40.8528 -4.6992 -4.6992 5.2402 5.2402 5.2910 5.2910 5.3067 5.3067 7.1774 7.1774 7.4357 7.4357 7.4434 7.4434 8.1091 8.1091 k = 0.0566-0.0327 0.0462 ( 6210 PWs) bands (ev): -40.8528 -40.8528 -4.6862 -4.6862 5.1529 5.1529 5.2220 5.2220 5.2386 5.2386 7.1610 7.1610 7.5212 7.5212 7.5278 7.5278 8.1997 8.1997 k = 0.0660-0.0381 0.0539 ( 6210 PWs) bands (ev): -40.8528 -40.8528 -4.6708 -4.6708 5.0552 5.0552 5.1478 5.1478 5.1646 5.1646 7.1426 7.1426 7.6158 7.6158 7.6213 7.6213 8.2970 8.2970 k = 0.0755-0.0436 0.0616 ( 6198 PWs) bands (ev): -40.8528 -40.8528 -4.6530 -4.6530 4.9494 4.9494 5.0698 5.0698 5.0862 5.0862 7.1223 7.1223 7.7178 7.7178 7.7222 7.7222 8.3979 8.3979 k = 0.0849-0.0490 0.0693 ( 6194 PWs) bands (ev): -40.8528 -40.8528 -4.6329 -4.6329 4.8371 4.8371 4.9889 4.9889 5.0048 5.0048 7.1003 7.1003 7.8259 7.8259 7.8293 7.8293 8.4984 8.4984 k = 0.0943-0.0545 0.0770 ( 6210 PWs) bands (ev): -40.8528 -40.8528 -4.6105 -4.6105 4.7195 4.7195 4.9059 4.9059 4.9213 4.9213 7.0767 7.0767 7.9390 7.9390 7.9415 7.9415 8.5938 8.5938 k = 0.1038-0.0599 0.0847 ( 6210 PWs) bands (ev): -40.8528 -40.8528 -4.5857 -4.5857 4.5979 4.5979 4.8218 4.8218 4.8365 4.8365 7.0515 7.0515 8.0563 8.0563 8.0582 8.0582 8.6778 8.6778 k = 0.1132-0.0654 0.0924 ( 6210 PWs) bands (ev): -40.8528 -40.8528 -4.5586 -4.5586 4.4729 4.4729 4.7370 4.7370 4.7511 4.7511 7.0250 7.0250 8.1770 8.1770 8.1785 8.1785 8.7422 8.7422 k = 0.1226-0.0708 0.1001 ( 6190 PWs) bands (ev): -40.8527 -40.8527 -4.5292 -4.5292 4.3452 4.3452 4.6520 4.6520 4.6656 4.6656 6.9972 6.9972 8.3005 8.3005 8.3020 8.3020 8.7778 8.7778 k = 0.1321-0.0763 0.1078 ( 6194 PWs) bands (ev): -40.8527 -40.8527 -4.4975 -4.4975 4.2154 4.2154 4.5674 4.5674 4.5805 4.5805 6.9682 6.9682 8.4264 8.4264 8.4283 8.4283 8.7769 8.7769 k = 0.1415-0.0817 0.1155 ( 6194 PWs) bands (ev): -40.8527 -40.8527 -4.4635 -4.4635 4.0838 4.0838 4.4833 4.4833 4.4959 4.4959 6.9382 6.9382 8.5543 8.5543 8.5568 8.5568 8.7381 8.7381 k = 0.1509-0.0871 0.1232 ( 6194 PWs) bands (ev): -40.8527 -40.8527 -4.4272 -4.4272 3.9508 3.9508 4.4001 4.4001 4.4123 4.4123 6.9072 6.9072 8.6643 8.6643 8.6860 8.6860 8.6872 8.6872 k = 0.1604-0.0926 0.1309 ( 6190 PWs) bands (ev): -40.8527 -40.8527 -4.3886 -4.3886 3.8167 3.8167 4.3180 4.3180 4.3297 4.3297 6.8754 6.8754 8.5702 8.5702 8.8157 8.8157 8.8192 8.8192 k = 0.1698-0.0980 0.1387 ( 6194 PWs) bands (ev): -40.8527 -40.8527 -4.3478 -4.3478 3.6816 3.6816 4.2372 4.2372 4.2485 4.2485 6.8429 6.8429 8.4589 8.4589 8.9483 8.9483 8.9524 8.9524 k = 0.1792-0.1035 0.1464 ( 6206 PWs) bands (ev): -40.8527 -40.8527 -4.3048 -4.3048 3.5458 3.5458 4.1578 4.1578 4.1688 4.1688 6.8097 6.8097 8.3383 8.3383 9.0822 9.0822 9.0868 9.0868 k = 0.1887-0.1089 0.1541 ( 6206 PWs) bands (ev): -40.8526 -40.8526 -4.2595 -4.2595 3.4094 3.4094 4.0801 4.0801 4.0907 4.0907 6.7759 6.7759 8.2129 8.2129 9.2170 9.2170 9.2222 9.2222 k = 0.1981-0.1144 0.1618 ( 6206 PWs) bands (ev): -40.8526 -40.8526 -4.2121 -4.2121 3.2725 3.2725 4.0040 4.0040 4.0143 4.0143 6.7415 6.7415 8.0859 8.0859 9.3526 9.3526 9.3583 9.3583 k = 0.2075-0.1198 0.1695 ( 6206 PWs) bands (ev): -40.8526 -40.8526 -4.1625 -4.1625 3.1353 3.1353 3.9297 3.9297 3.9397 3.9397 6.7065 6.7065 7.9592 7.9592 9.4889 9.4889 9.4952 9.4952 k = 0.2170-0.1253 0.1772 ( 6198 PWs) bands (ev): -40.8526 -40.8526 -4.1107 -4.1107 2.9979 2.9979 3.8573 3.8573 3.8670 3.8670 6.6708 6.6708 7.8345 7.8345 9.6259 9.6259 9.6326 9.6326 k = 0.2264-0.1307 0.1849 ( 6210 PWs) bands (ev): -40.8526 -40.8526 -4.0569 -4.0569 2.8604 2.8604 3.7868 3.7868 3.7963 3.7963 6.6346 6.6346 7.7128 7.7128 9.7633 9.7633 9.7705 9.7705 k = 0.2358-0.1362 0.1926 ( 6214 PWs) bands (ev): -40.8526 -40.8526 -4.0010 -4.0010 2.7229 2.7229 3.7183 3.7183 3.7276 3.7276 6.5976 6.5976 7.5949 7.5949 9.9012 9.9012 9.9089 9.9089 k = 0.2453-0.1416 0.2003 ( 6206 PWs) bands (ev): -40.8525 -40.8525 -3.9430 -3.9430 2.5855 2.5855 3.6520 3.6520 3.6610 3.6610 6.5597 6.5597 7.4817 7.4817 10.0396 10.0396 10.0476 10.0476 k = 0.2547-0.1471 0.2080 ( 6206 PWs) bands (ev): -40.8525 -40.8525 -3.8831 -3.8831 2.4483 2.4483 3.5877 3.5877 3.5965 3.5965 6.5208 6.5208 7.3737 7.3737 10.1782 10.1782 10.1867 10.1867 k = 0.2642-0.1525 0.2157 ( 6218 PWs) bands (ev): -40.8525 -40.8525 -3.8213 -3.8213 2.3114 2.3114 3.5256 3.5256 3.5343 3.5343 6.4807 6.4807 7.2713 7.2713 10.3172 10.3172 10.3261 10.3261 k = 0.2736-0.1580 0.2234 ( 6226 PWs) bands (ev): -40.8525 -40.8525 -3.7576 -3.7576 2.1750 2.1750 3.4658 3.4658 3.4742 3.4742 6.4391 6.4391 7.1752 7.1752 10.4565 10.4565 10.4657 10.4657 k = 0.2830-0.1634 0.2311 ( 6210 PWs) bands (ev): -40.8525 -40.8525 -3.6920 -3.6920 2.0391 2.0391 3.4081 3.4081 3.4164 3.4164 6.3960 6.3960 7.0857 7.0857 10.5962 10.5962 10.6057 10.6057 k = 0.2925-0.1688 0.2388 ( 6218 PWs) bands (ev): -40.8524 -40.8524 -3.6248 -3.6248 1.9040 1.9040 3.3528 3.3528 3.3609 3.3609 6.3511 6.3511 7.0032 7.0032 10.7361 10.7361 10.7460 10.7460 k = 0.3019-0.1743 0.2465 ( 6222 PWs) bands (ev): -40.8524 -40.8524 -3.5559 -3.5559 1.7696 1.7696 3.2998 3.2998 3.3077 3.3077 6.3044 6.3044 6.9278 6.9278 10.8764 10.8764 10.8866 10.8866 k = 0.3113-0.1797 0.2542 ( 6214 PWs) bands (ev): -40.8524 -40.8524 -3.4854 -3.4854 1.6363 1.6363 3.2491 3.2491 3.2569 3.2569 6.2560 6.2560 6.8596 6.8596 11.0171 11.0171 11.0275 11.0275 k = 0.3208-0.1852 0.2619 ( 6214 PWs) bands (ev): -40.8524 -40.8524 -3.4135 -3.4135 1.5041 1.5041 3.2007 3.2007 3.2084 3.2084 6.2061 6.2061 6.7983 6.7983 11.1581 11.1581 11.1688 11.1688 k = 0.3302-0.1906 0.2696 ( 6222 PWs) bands (ev): -40.8524 -40.8524 -3.3403 -3.3403 1.3733 1.3733 3.1547 3.1547 3.1623 3.1623 6.1551 6.1551 6.7436 6.7436 11.2996 11.2996 11.3106 11.3106 k = 0.3396-0.1961 0.2773 ( 6214 PWs) bands (ev): -40.8524 -40.8524 -3.2660 -3.2660 1.2440 1.2440 3.1111 3.1111 3.1186 3.1186 6.1037 6.1037 6.6951 6.6951 11.4416 11.4416 11.4527 11.4527 k = 0.3491-0.2015 0.2850 ( 6206 PWs) bands (ev): -40.8523 -40.8523 -3.1906 -3.1906 1.1165 1.1165 3.0700 3.0700 3.0773 3.0773 6.0524 6.0524 6.6522 6.6522 11.5840 11.5840 11.5954 11.5954 k = 0.3585-0.2070 0.2927 ( 6210 PWs) bands (ev): -40.8523 -40.8523 -3.1145 -3.1145 0.9912 0.9912 3.0312 3.0312 3.0385 3.0385 6.0019 6.0019 6.6141 6.6141 11.7271 11.7271 11.7386 11.7386 k = 0.3679-0.2124 0.3004 ( 6210 PWs) bands (ev): -40.8523 -40.8523 -3.0380 -3.0380 0.8682 0.8682 2.9949 2.9949 3.0021 3.0021 5.9527 5.9527 6.5805 6.5805 11.8707 11.8707 11.8824 11.8824 k = 0.3774-0.2179 0.3081 ( 6210 PWs) bands (ev): -40.8523 -40.8523 -2.9612 -2.9612 0.7479 0.7479 2.9611 2.9611 2.9682 2.9682 5.9054 5.9054 6.5507 6.5507 12.0149 12.0149 12.0268 12.0268 k = 0.3868-0.2233 0.3158 ( 6210 PWs) bands (ev): -40.8523 -40.8523 -2.8846 -2.8846 0.6308 0.6308 2.9297 2.9297 2.9367 2.9367 5.8604 5.8604 6.5244 6.5244 12.1599 12.1599 12.1719 12.1719 k = 0.3962-0.2288 0.3235 ( 6202 PWs) bands (ev): -40.8523 -40.8523 -2.8086 -2.8086 0.5174 0.5174 2.9008 2.9008 2.9077 2.9077 5.8181 5.8181 6.5010 6.5010 12.3054 12.3054 12.3176 12.3176 k = 0.4057-0.2342 0.3312 ( 6198 PWs) bands (ev): -40.8523 -40.8523 -2.7337 -2.7337 0.4082 0.4082 2.8744 2.8744 2.8812 2.8812 5.7788 5.7788 6.4805 6.4805 12.4517 12.4517 12.4639 12.4639 k = 0.4151-0.2397 0.3389 ( 6190 PWs) bands (ev): -40.8522 -40.8522 -2.6606 -2.6606 0.3039 0.3039 2.8504 2.8504 2.8573 2.8573 5.7428 5.7428 6.4624 6.4624 12.5986 12.5986 12.6109 12.6109 k = 0.4245-0.2451 0.3466 ( 6190 PWs) bands (ev): -40.8522 -40.8522 -2.5901 -2.5901 0.2053 0.2053 2.8290 2.8290 2.8358 2.8358 5.7101 5.7101 6.4466 6.4466 12.7461 12.7461 12.7584 12.7584 k = 0.4340-0.2505 0.3543 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.5231 -2.5231 0.1135 0.1135 2.8101 2.8101 2.8168 2.8168 5.6811 5.6811 6.4330 6.4330 12.8940 12.8940 12.9063 12.9063 k = 0.4434-0.2560 0.3620 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.4606 -2.4606 0.0295 0.0295 2.7937 2.7937 2.8004 2.8004 5.6557 5.6557 6.4214 6.4214 13.0420 13.0420 13.0543 13.0543 k = 0.4528-0.2614 0.3697 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.4040 -2.4040 -0.0454 -0.0454 2.7798 2.7798 2.7865 2.7865 5.6341 5.6341 6.4117 6.4117 13.1897 13.1897 13.2019 13.2019 k = 0.4623-0.2669 0.3774 ( 6238 PWs) bands (ev): -40.8522 -40.8522 -2.3547 -2.3547 -0.1097 -0.1097 2.7684 2.7684 2.7751 2.7751 5.6164 5.6164 6.4039 6.4039 13.3359 13.3359 13.3481 13.3481 k = 0.4717-0.2723 0.3851 ( 6238 PWs) bands (ev): -40.8522 -40.8522 -2.3143 -2.3143 -0.1619 -0.1619 2.7595 2.7595 2.7662 2.7662 5.6025 5.6025 6.3979 6.3979 13.4786 13.4786 13.4905 13.4905 k = 0.4811-0.2778 0.3928 ( 6226 PWs) bands (ev): -40.8522 -40.8522 -2.2840 -2.2840 -0.2005 -0.2005 2.7532 2.7532 2.7599 2.7599 5.5926 5.5926 6.3936 6.3936 13.6124 13.6124 13.6239 13.6239 k = 0.4906-0.2832 0.4005 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.2653 -2.2653 -0.2243 -0.2243 2.7494 2.7494 2.7560 2.7560 5.5866 5.5866 6.3911 6.3911 13.7224 13.7224 13.7333 13.7333 k = 0.5000-0.2887 0.4082 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.2590 -2.2590 -0.2323 -0.2323 2.7482 2.7482 2.7548 2.7548 5.5846 5.5846 6.3902 6.3902 13.7705 13.7705 13.7809 13.7809 k = 0.5000-0.2887 0.4082 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.2590 -2.2590 -0.2323 -0.2323 2.7482 2.7482 2.7548 2.7548 5.5846 5.5846 6.3902 6.3902 13.7705 13.7705 13.7809 13.7809 k = 0.5000-0.2780 0.4158 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.2587 -2.2586 -0.2321 -0.2318 2.7445 2.7453 2.7515 2.7520 5.5920 5.5923 6.3950 6.3955 13.7526 13.7529 13.7772 13.7774 k = 0.5000-0.2673 0.4234 ( 6222 PWs) bands (ev): -40.8522 -40.8522 -2.2579 -2.2576 -0.2311 -0.2305 2.7335 2.7348 2.7432 2.7446 5.6141 5.6149 6.4098 6.4107 13.6901 13.6910 13.7776 13.7784 k = 0.5000-0.2566 0.4309 ( 6230 PWs) bands (ev): -40.8522 -40.8522 -2.2565 -2.2561 -0.2295 -0.2285 2.7144 2.7161 2.7313 2.7335 5.6507 5.6518 6.4345 6.4358 13.5921 13.5934 13.7797 13.7809 k = 0.5000-0.2459 0.4385 ( 6230 PWs) bands (ev): -40.8522 -40.8522 -2.2545 -2.2540 -0.2271 -0.2258 2.6880 2.6901 2.7158 2.7187 5.7011 5.7025 6.4688 6.4705 13.4667 13.4683 13.7826 13.7840 k = 0.5000-0.2352 0.4460 ( 6228 PWs) bands (ev): -40.8522 -40.8522 -2.2520 -2.2513 -0.2240 -0.2224 2.6555 2.6581 2.6967 2.7004 5.7644 5.7661 6.5124 6.5145 13.3210 13.3229 13.7026 13.7063 k = 0.5000-0.2245 0.4536 ( 6228 PWs) bands (ev): -40.8522 -40.8522 -2.2489 -2.2482 -0.2203 -0.2184 2.6180 2.6209 2.6744 2.6787 5.8397 5.8417 6.5650 6.5675 13.1607 13.1627 13.5161 13.5197 k = 0.5000-0.2138 0.4612 ( 6220 PWs) bands (ev): -40.8522 -40.8522 -2.2454 -2.2445 -0.2160 -0.2138 2.5763 2.5796 2.6492 2.6543 5.9261 5.9282 6.6260 6.6289 12.9901 12.9922 13.3187 13.3225 k = 0.5000-0.2031 0.4687 ( 6216 PWs) bands (ev): -40.8522 -40.8522 -2.2414 -2.2405 -0.2111 -0.2086 2.5316 2.5352 2.6217 2.6273 6.0225 6.0248 6.6952 6.6983 12.8123 12.8146 13.1141 13.1180 k = 0.5000-0.1925 0.4763 ( 6224 PWs) bands (ev): -40.8522 -40.8522 -2.2371 -2.2360 -0.2057 -0.2029 2.4846 2.4885 2.5922 2.5985 6.1281 6.1305 6.7719 6.7754 12.6298 12.6321 12.9045 12.9085 k = 0.5000-0.1818 0.4838 ( 6220 PWs) bands (ev): -40.8522 -40.8522 -2.2324 -2.2312 -0.1999 -0.1967 2.4364 2.4405 2.5612 2.5681 6.2420 6.2446 6.8557 6.8595 12.4441 12.4464 12.6915 12.6956 k = 0.5000-0.1711 0.4914 ( 6224 PWs) bands (ev): -40.8522 -40.8522 -2.2275 -2.2262 -0.1937 -0.1902 2.3876 2.3920 2.5293 2.5367 6.3635 6.3662 6.9462 6.9502 12.2566 12.2590 12.4764 12.4806 k = 0.5000-0.1604 0.4990 ( 6216 PWs) bands (ev): -40.8522 -40.8522 -2.2223 -2.2209 -0.1871 -0.1833 2.3389 2.3435 2.4968 2.5048 6.4918 6.4946 7.0427 7.0469 12.0684 12.0708 12.2600 12.2643 k = 0.5000-0.1497 0.5065 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.2170 -2.2155 -0.1804 -0.1763 2.2910 2.2958 2.4643 2.4727 6.6265 6.6293 7.1449 7.1494 11.8802 11.8826 12.0432 12.0476 k = 0.5000-0.1390 0.5141 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.2116 -2.2100 -0.1735 -0.1691 2.2444 2.2494 2.4320 2.4409 6.7668 6.7696 7.2523 7.2569 11.6927 11.6951 11.8266 11.8309 k = 0.5000-0.1283 0.5217 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.2062 -2.2045 -0.1665 -0.1619 2.1996 2.2047 2.4005 2.4098 6.9123 6.9152 7.3642 7.3690 11.5066 11.5089 11.6105 11.6150 k = 0.5000-0.1176 0.5292 ( 6212 PWs) bands (ev): -40.8522 -40.8522 -2.2009 -2.1991 -0.1596 -0.1547 2.1570 2.1622 2.3701 2.3798 7.0625 7.0654 7.4803 7.4853 11.3224 11.3247 11.3956 11.4001 k = 0.5000-0.1069 0.5368 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.1957 -2.1938 -0.1529 -0.1477 2.1169 2.1223 2.3411 2.3512 7.2169 7.2198 7.5998 7.6050 11.1408 11.1430 11.1823 11.1869 k = 0.5000-0.0962 0.5443 ( 6198 PWs) bands (ev): -40.8522 -40.8522 -2.1907 -2.1888 -0.1464 -0.1409 2.0798 2.0853 2.3139 2.3243 7.3751 7.3779 7.7221 7.7275 10.9623 10.9644 10.9711 10.9757 k = 0.5000-0.0855 0.5519 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.1861 -2.1841 -0.1402 -0.1346 2.0458 2.0514 2.2887 2.2994 7.5363 7.5391 7.8464 7.8520 10.7621 10.7669 10.7882 10.7901 k = 0.5000-0.0748 0.5595 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.1818 -2.1797 -0.1345 -0.1286 2.0153 2.0210 2.2658 2.2768 7.7001 7.7027 7.9716 7.9774 10.5566 10.5615 10.6190 10.6208 k = 0.5000-0.0642 0.5670 ( 6216 PWs) bands (ev): -40.8522 -40.8522 -2.1779 -2.1758 -0.1293 -0.1233 1.9884 1.9942 2.2455 2.2568 7.8653 7.8678 8.0961 8.1021 10.3552 10.3602 10.4564 10.4580 k = 0.5000-0.0535 0.5746 ( 6220 PWs) bands (ev): -40.8522 -40.8522 -2.1745 -2.1723 -0.1248 -0.1186 1.9653 1.9712 2.2279 2.2394 8.0306 8.0329 8.2178 8.2242 10.1592 10.1645 10.3025 10.3038 k = 0.5000-0.0428 0.5821 ( 6228 PWs) bands (ev): -40.8522 -40.8522 -2.1717 -2.1694 -0.1210 -0.1146 1.9463 1.9522 2.2133 2.2250 8.1936 8.1957 8.3335 8.3402 9.9712 9.9767 10.1605 10.1615 k = 0.5000-0.0321 0.5897 ( 6220 PWs) bands (ev): -40.8522 -40.8522 -2.1694 -2.1671 -0.1179 -0.1114 1.9313 1.9373 2.2018 2.2136 8.3499 8.3518 8.4385 8.4454 9.7953 9.8013 10.0354 10.0359 k = 0.5000-0.0214 0.5973 ( 6216 PWs) bands (ev): -40.8522 -40.8522 -2.1678 -2.1655 -0.1157 -0.1091 1.9205 1.9266 2.1935 2.2053 8.4900 8.4921 8.5258 8.5324 9.6406 9.6471 9.9342 9.9344 k = 0.5000-0.0107 0.6048 ( 6216 PWs) bands (ev): -40.8522 -40.8522 -2.1668 -2.1645 -0.1143 -0.1077 1.9141 1.9201 2.1884 2.2004 8.5807 8.5914 8.5983 8.6006 9.5254 9.5327 9.8667 9.8669 k = 0.5000 0.0000 0.6124 ( 6228 PWs) bands (ev): -40.8522 -40.8522 -2.1664 -2.1641 -0.1139 -0.1073 1.9119 1.9179 2.1868 2.1987 8.6030 8.6125 8.6400 8.6414 9.4805 9.4881 9.8426 9.8430 k = 0.5000 0.0000 0.6124 ( 6228 PWs) bands (ev): -40.8522 -40.8522 -2.1664 -2.1641 -0.1139 -0.1073 1.9119 1.9179 2.1868 2.1987 8.6030 8.6125 8.6400 8.6414 9.4805 9.4881 9.8426 9.8430 k = 0.4934 0.0114 0.6124 ( 6220 PWs) bands (ev): -40.8522 -40.8522 -2.1678 -2.1655 -0.1134 -0.1068 1.9100 1.9159 2.1932 2.2049 8.5395 8.5477 8.6666 8.6742 9.5032 9.5105 9.8594 9.8605 k = 0.4868 0.0228 0.6124 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.1716 -2.1693 -0.1123 -0.1058 1.9038 1.9092 2.2131 2.2241 8.4158 8.4227 8.6988 8.7065 9.5678 9.5746 9.9026 9.9043 k = 0.4803 0.0342 0.6124 ( 6216 PWs) bands (ev): -40.8522 -40.8522 -2.1774 -2.1751 -0.1110 -0.1045 1.8932 1.8981 2.2458 2.2558 8.2627 8.2684 8.7227 8.7301 9.6623 9.6685 9.9646 9.9664 k = 0.4737 0.0456 0.6124 ( 6207 PWs) bands (ev): -40.8522 -40.8522 -2.1847 -2.1825 -0.1098 -0.1033 1.8794 1.8839 2.2898 2.2988 8.0946 8.0994 8.7390 8.7460 9.7757 9.7813 10.0409 10.0427 k = 0.4671 0.0570 0.6124 ( 6209 PWs) bands (ev): -40.8522 -40.8522 -2.1932 -2.1910 -0.1089 -0.1025 1.8636 1.8678 2.3431 2.3511 7.9200 7.9243 8.7493 8.7558 9.9011 9.9063 10.1287 10.1304 k = 0.4605 0.0684 0.6124 ( 6212 PWs) bands (ev): -40.8522 -40.8522 -2.2025 -2.2004 -0.1084 -0.1020 1.8469 1.8509 2.4040 2.4111 7.7441 7.7478 8.7547 8.7608 10.0343 10.0392 10.2260 10.2275 k = 0.4539 0.0798 0.6124 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.2123 -2.2102 -0.1083 -0.1020 1.8300 1.8341 2.4709 2.4773 7.5698 7.5732 8.7567 8.7623 10.1726 10.1771 10.3316 10.3329 k = 0.4474 0.0912 0.6124 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.2222 -2.2202 -0.1087 -0.1025 1.8135 1.8177 2.5423 2.5481 7.3994 7.4025 8.7560 8.7613 10.3135 10.3173 10.4451 10.4463 k = 0.4408 0.1026 0.6124 ( 6206 PWs) bands (ev): -40.8522 -40.8522 -2.2321 -2.2301 -0.1095 -0.1034 1.7979 1.8021 2.6169 2.6221 7.2347 7.2376 8.7536 8.7586 10.4541 10.4571 10.5673 10.5685 k = 0.4342 0.1140 0.6124 ( 6206 PWs) bands (ev): -40.8522 -40.8522 -2.2416 -2.2396 -0.1107 -0.1046 1.7833 1.7876 2.6932 2.6978 7.0774 7.0801 8.7501 8.7548 10.5913 10.5931 10.6992 10.7011 k = 0.4276 0.1253 0.6124 ( 6206 PWs) bands (ev): -40.8522 -40.8522 -2.2506 -2.2487 -0.1121 -0.1060 1.7699 1.7743 2.7695 2.7736 6.9289 6.9314 8.7460 8.7505 10.7231 10.7239 10.8415 10.8441 k = 0.4211 0.1367 0.6124 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.2590 -2.2571 -0.1136 -0.1076 1.7580 1.7624 2.8442 2.8478 6.7909 6.7933 8.7417 8.7460 10.8498 10.8503 10.9921 10.9952 k = 0.4145 0.1481 0.6124 ( 6213 PWs) bands (ev): -40.8522 -40.8522 -2.2665 -2.2646 -0.1152 -0.1092 1.7474 1.7519 2.9154 2.9185 6.6652 6.6674 8.7375 8.7415 10.9725 10.9732 11.1483 11.1517 k = 0.4079 0.1595 0.6124 ( 6213 PWs) bands (ev): -40.8522 -40.8522 -2.2730 -2.2712 -0.1167 -0.1108 1.7384 1.7430 2.9811 2.9837 6.5537 6.5558 8.7336 8.7375 11.0915 11.0923 11.3080 11.3115 k = 0.4013 0.1709 0.6124 ( 6217 PWs) bands (ev): -40.8522 -40.8522 -2.2785 -2.2767 -0.1181 -0.1122 1.7310 1.7356 3.0391 3.0411 6.4584 6.4604 8.7301 8.7340 11.2052 11.2059 11.4693 11.4727 k = 0.3947 0.1823 0.6124 ( 6215 PWs) bands (ev): -40.8522 -40.8522 -2.2828 -2.2810 -0.1192 -0.1133 1.7252 1.7298 3.0872 3.0887 6.3815 6.3834 8.7274 8.7311 11.3101 11.3107 11.6300 11.6332 k = 0.3882 0.1937 0.6124 ( 6215 PWs) bands (ev): -40.8522 -40.8522 -2.2859 -2.2842 -0.1201 -0.1142 1.7210 1.7257 3.1234 3.1244 6.3248 6.3266 8.7253 8.7290 11.3998 11.4002 11.7860 11.7886 k = 0.3816 0.2051 0.6124 ( 6227 PWs) bands (ev): -40.8522 -40.8522 -2.2878 -2.2861 -0.1206 -0.1147 1.7185 1.7232 3.1460 3.1465 6.2901 6.2919 8.7241 8.7277 11.4633 11.4635 11.9241 11.9256 k = 0.3750 0.2165 0.6124 ( 6225 PWs) bands (ev): -40.8522 -40.8522 -2.2885 -2.2867 -0.1208 -0.1149 1.7177 1.7224 3.1538 3.1538 6.2784 6.2801 8.7236 8.7273 11.4869 11.4869 11.9930 11.9930 k = 0.3750 0.2165 0.6124 ( 6225 PWs) bands (ev): -40.8522 -40.8522 -2.2885 -2.2867 -0.1208 -0.1149 1.7177 1.7224 3.1538 3.1538 6.2784 6.2801 8.7236 8.7273 11.4869 11.4869 11.9930 11.9930 k = 0.3684 0.2127 0.6016 ( 6229 PWs) bands (ev): -40.8522 -40.8522 -2.3077 -2.3059 -0.1056 -0.0996 1.6928 1.6976 3.1961 3.1962 6.3126 6.3143 8.9385 8.9423 11.3452 11.3452 11.8636 11.8636 k = 0.3618 0.2089 0.5909 ( 6229 PWs) bands (ev): -40.8522 -40.8522 -2.3307 -2.3290 -0.0880 -0.0819 1.6752 1.6802 3.2404 3.2404 6.3478 6.3494 9.1562 9.1603 11.2050 11.2051 11.7365 11.7366 k = 0.3553 0.2051 0.5801 ( 6227 PWs) bands (ev): -40.8522 -40.8522 -2.3578 -2.3561 -0.0676 -0.0614 1.6648 1.6699 3.2865 3.2865 6.3838 6.3854 9.3757 9.3802 11.0667 11.0667 11.6121 11.6121 k = 0.3487 0.2013 0.5694 ( 6247 PWs) bands (ev): -40.8523 -40.8523 -2.3890 -2.3874 -0.0439 -0.0378 1.6615 1.6666 3.3344 3.3344 6.4209 6.4224 9.5958 9.6007 10.9302 10.9302 11.4903 11.4903 k = 0.3421 0.1975 0.5587 ( 6251 PWs) bands (ev): -40.8523 -40.8523 -2.4243 -2.4228 -0.0167 -0.0105 1.6650 1.6701 3.3841 3.3841 6.4590 6.4604 9.8144 9.8199 10.7957 10.7957 11.3713 11.3714 k = 0.3355 0.1937 0.5479 ( 6251 PWs) bands (ev): -40.8523 -40.8523 -2.4637 -2.4622 0.0144 0.0205 1.6750 1.6802 3.4355 3.4355 6.4981 6.4994 10.0285 10.0349 10.6633 10.6633 11.2553 11.2553 k = 0.3289 0.1899 0.5372 ( 6245 PWs) bands (ev): -40.8523 -40.8523 -2.5070 -2.5056 0.0497 0.0557 1.6912 1.6964 3.4885 3.4885 6.5383 6.5395 10.2328 10.2405 10.5330 10.5330 11.1423 11.1424 k = 0.3224 0.1861 0.5264 ( 6245 PWs) bands (ev): -40.8523 -40.8523 -2.5540 -2.5527 0.0893 0.0952 1.7133 1.7185 3.5430 3.5430 6.5795 6.5806 10.4041 10.4045 10.4192 10.4279 11.0325 11.0326 k = 0.3158 0.1823 0.5157 ( 6237 PWs) bands (ev): -40.8523 -40.8523 -2.6045 -2.6033 0.1333 0.1390 1.7410 1.7462 3.5991 3.5991 6.6216 6.6227 10.2788 10.2788 10.5709 10.5817 10.9260 10.9261 k = 0.3092 0.1785 0.5049 ( 6229 PWs) bands (ev): -40.8523 -40.8523 -2.6581 -2.6570 0.1818 0.1874 1.7740 1.7791 3.6565 3.6565 6.6647 6.6657 10.1551 10.1551 10.6725 10.6842 10.8229 10.8232 k = 0.3026 0.1747 0.4942 ( 6221 PWs) bands (ev): -40.8523 -40.8523 -2.7145 -2.7135 0.2348 0.2403 1.8119 1.8170 3.7153 3.7153 6.7086 6.7095 10.0337 10.0337 10.7113 10.7215 10.7271 10.7274 k = 0.2961 0.1709 0.4835 ( 6211 PWs) bands (ev): -40.8523 -40.8523 -2.7734 -2.7725 0.2923 0.2976 1.8544 1.8594 3.7752 3.7753 6.7534 6.7542 9.9147 9.9147 10.6269 10.6273 10.7074 10.7130 k = 0.2895 0.1671 0.4727 ( 6211 PWs) bands (ev): -40.8523 -40.8523 -2.8344 -2.8335 0.3543 0.3594 1.9012 1.9062 3.8363 3.8363 6.7988 6.7996 9.7980 9.7980 10.5350 10.5352 10.6622 10.6625 k = 0.2829 0.1633 0.4620 ( 6211 PWs) bands (ev): -40.8523 -40.8523 -2.8972 -2.8964 0.4206 0.4256 1.9522 1.9571 3.8984 3.8984 6.8449 6.8455 9.6838 9.6838 10.4469 10.4471 10.5866 10.5927 k = 0.2763 0.1595 0.4512 ( 6205 PWs) bands (ev): -40.8523 -40.8523 -2.9613 -2.9606 0.4912 0.4960 2.0070 2.0118 3.9613 3.9613 6.8914 6.8920 9.5719 9.5719 10.3629 10.3630 10.4977 10.5068 k = 0.2697 0.1557 0.4405 ( 6209 PWs) bands (ev): -40.8523 -40.8523 -3.0266 -3.0260 0.5660 0.5706 2.0654 2.0702 4.0249 4.0249 6.9383 6.9388 9.4626 9.4626 10.2830 10.2832 10.4037 10.4135 k = 0.2632 0.1519 0.4297 ( 6205 PWs) bands (ev): -40.8523 -40.8523 -3.0927 -3.0921 0.6448 0.6493 2.1273 2.1320 4.0891 4.0891 6.9854 6.9857 9.3557 9.3557 10.2076 10.2077 10.3081 10.3178 k = 0.2566 0.1481 0.4190 ( 6195 PWs) bands (ev): -40.8523 -40.8523 -3.1593 -3.1588 0.7275 0.7319 2.1924 2.1970 4.1537 4.1538 7.0325 7.0327 9.2513 9.2513 10.1367 10.1368 10.2126 10.2219 k = 0.2500 0.1443 0.4082 ( 6211 PWs) bands (ev): -40.8524 -40.8524 -3.2261 -3.2257 0.8141 0.8183 2.2606 2.2652 4.2186 4.2186 7.0793 7.0795 9.1494 9.1494 10.0706 10.0706 10.1177 10.1265 k = 0.2434 0.1405 0.3975 ( 6199 PWs) bands (ev): -40.8524 -40.8524 -3.2930 -3.2926 0.9044 0.9085 2.3317 2.3362 4.2836 4.2836 7.1258 7.1258 9.0500 9.0500 10.0092 10.0093 10.0240 10.0320 k = 0.2368 0.1367 0.3868 ( 6209 PWs) bands (ev): -40.8524 -40.8524 -3.3596 -3.3593 0.9984 1.0023 2.4056 2.4100 4.3485 4.3485 7.1714 7.1715 8.9532 8.9532 9.9307 9.9384 9.9534 9.9535 k = 0.2303 0.1329 0.3760 ( 6201 PWs) bands (ev): -40.8524 -40.8524 -3.4259 -3.4255 1.0959 1.0997 2.4822 2.4865 4.4131 4.4131 7.2160 7.2163 8.8589 8.8590 9.8390 9.8462 9.9025 9.9026 k = 0.2237 0.1291 0.3653 ( 6201 PWs) bands (ev): -40.8524 -40.8524 -3.4915 -3.4912 1.1968 1.2005 2.5612 2.5655 4.4771 4.4771 7.2594 7.2598 8.7672 8.7673 9.7483 9.7549 9.8572 9.8573 k = 0.2171 0.1253 0.3545 ( 6209 PWs) bands (ev): -40.8524 -40.8524 -3.5564 -3.5561 1.3010 1.3046 2.6426 2.6468 4.5405 4.5405 7.3011 7.3017 8.6781 8.6781 9.6585 9.6646 9.8176 9.8177 k = 0.2105 0.1215 0.3438 ( 6217 PWs) bands (ev): -40.8525 -40.8525 -3.6203 -3.6201 1.4085 1.4120 2.7263 2.7305 4.6029 4.6029 7.3409 7.3417 8.5916 8.5916 9.5697 9.5752 9.7840 9.7841 k = 0.2039 0.1177 0.3330 ( 6203 PWs) bands (ev): -40.8525 -40.8525 -3.6832 -3.6830 1.5192 1.5226 2.8121 2.8163 4.6642 4.6642 7.3784 7.3794 8.5076 8.5077 9.4817 9.4868 9.7565 9.7566 k = 0.1974 0.1140 0.3223 ( 6203 PWs) bands (ev): -40.8525 -40.8525 -3.7449 -3.7447 1.6330 1.6362 2.9000 2.9041 4.7241 4.7241 7.4133 7.4144 8.4263 8.4263 9.3946 9.3991 9.7354 9.7355 k = 0.1908 0.1102 0.3116 ( 6211 PWs) bands (ev): -40.8525 -40.8525 -3.8053 -3.8052 1.7497 1.7529 2.9899 2.9939 4.7823 4.7823 7.4452 7.4465 8.3476 8.3476 9.3081 9.3123 9.7209 9.7210 k = 0.1842 0.1064 0.3008 ( 6197 PWs) bands (ev): -40.8525 -40.8525 -3.8643 -3.8642 1.8694 1.8725 3.0815 3.0855 4.8388 4.8388 7.4738 7.4753 8.2715 8.2715 9.2223 9.2261 9.7132 9.7133 k = 0.1776 0.1026 0.2901 ( 6185 PWs) bands (ev): -40.8525 -40.8525 -3.9219 -3.9218 1.9920 1.9950 3.1749 3.1788 4.8933 4.8933 7.4989 7.5006 8.1980 8.1980 9.1371 9.1405 9.7125 9.7125 k = 0.1711 0.0988 0.2793 ( 6193 PWs) bands (ev): -40.8525 -40.8525 -3.9778 -3.9777 2.1173 2.1203 3.2699 3.2738 4.9455 4.9455 7.5203 7.5222 8.1271 8.1272 9.0524 9.0555 9.7189 9.7189 k = 0.1645 0.0950 0.2686 ( 6193 PWs) bands (ev): -40.8526 -40.8526 -4.0321 -4.0321 2.2454 2.2483 3.3663 3.3702 4.9954 4.9954 7.5378 7.5399 8.0589 8.0590 8.9681 8.9710 9.7326 9.7326 k = 0.1579 0.0912 0.2578 ( 6185 PWs) bands (ev): -40.8526 -40.8526 -4.0847 -4.0847 2.3760 2.3789 3.4642 3.4680 5.0427 5.0427 7.5516 7.5538 7.9934 7.9934 8.8842 8.8869 9.7536 9.7537 k = 0.1513 0.0874 0.2471 ( 6185 PWs) bands (ev): -40.8526 -40.8526 -4.1356 -4.1355 2.5092 2.5120 3.5632 3.5670 5.0874 5.0874 7.5615 7.5639 7.9305 7.9305 8.8007 8.8031 9.7696 9.7726 k = 0.1447 0.0836 0.2364 ( 6197 PWs) bands (ev): -40.8526 -40.8526 -4.1845 -4.1845 2.6449 2.6476 3.6634 3.6672 5.1293 5.1293 7.5678 7.5703 7.8702 7.8703 8.7173 8.7196 9.7666 9.7691 k = 0.1382 0.0798 0.2256 ( 6195 PWs) bands (ev): -40.8526 -40.8526 -4.2316 -4.2316 2.7829 2.7856 3.7646 3.7683 5.1685 5.1685 7.5706 7.5733 7.8126 7.8127 8.6342 8.6364 9.7620 9.7642 k = 0.1316 0.0760 0.2149 ( 6195 PWs) bands (ev): -40.8526 -40.8526 -4.2768 -4.2767 2.9231 2.9258 3.8666 3.8702 5.2048 5.2048 7.5702 7.5731 7.7576 7.7578 8.5513 8.5534 9.7528 9.7547 k = 0.1250 0.0722 0.2041 ( 6199 PWs) bands (ev): -40.8527 -40.8527 -4.3199 -4.3199 3.0655 3.0681 3.9692 3.9728 5.2383 5.2383 7.5670 7.5701 7.7054 7.7055 8.4684 8.4705 9.7355 9.7370 k = 0.1184 0.0684 0.1934 ( 6193 PWs) bands (ev): -40.8527 -40.8527 -4.3611 -4.3611 3.2098 3.2124 4.0722 4.0758 5.2690 5.2690 7.5611 7.5644 7.6558 7.6560 8.3857 8.3877 9.7058 9.7070 k = 0.1118 0.0646 0.1826 ( 6197 PWs) bands (ev): -40.8527 -40.8527 -4.4002 -4.4002 3.3560 3.3585 4.1755 4.1791 5.2969 5.2969 7.5530 7.5565 7.6089 7.6093 8.3031 8.3051 9.6596 9.6605 k = 0.1053 0.0608 0.1719 ( 6195 PWs) bands (ev): -40.8527 -40.8527 -4.4372 -4.4372 3.5039 3.5063 4.2788 4.2823 5.3222 5.3223 7.5422 7.5465 7.5649 7.5659 8.2206 8.2227 9.5936 9.5943 k = 0.0987 0.0570 0.1612 ( 6191 PWs) bands (ev): -40.8527 -40.8527 -4.4721 -4.4721 3.6531 3.6555 4.3818 4.3853 5.3450 5.3450 7.5201 7.5221 7.5349 7.5364 8.1383 8.1405 9.5065 9.5070 k = 0.0921 0.0532 0.1504 ( 6195 PWs) bands (ev): -40.8527 -40.8527 -4.5049 -4.5048 3.8035 3.8059 4.4843 4.4877 5.3654 5.3654 7.4829 7.4836 7.5202 7.5232 8.0564 8.0587 9.3992 9.3995 k = 0.0855 0.0494 0.1397 ( 6195 PWs) bands (ev): -40.8527 -40.8527 -4.5354 -4.5354 3.9548 3.9572 4.5858 4.5892 5.3835 5.3835 7.4470 7.4474 7.5058 7.5092 7.9748 7.9774 9.2747 9.2748 k = 0.0789 0.0456 0.1289 ( 6199 PWs) bands (ev): -40.8528 -40.8528 -4.5638 -4.5638 4.1066 4.1089 4.6860 4.6893 5.3995 5.3995 7.4135 7.4139 7.4903 7.4941 7.8940 7.8969 9.1370 9.1370 k = 0.0724 0.0418 0.1182 ( 6199 PWs) bands (ev): -40.8528 -40.8528 -4.5900 -4.5900 4.2583 4.2606 4.7844 4.7876 5.4135 5.4135 7.3827 7.3830 7.4738 7.4779 7.8142 7.8174 8.9903 8.9904 k = 0.0658 0.0380 0.1074 ( 6195 PWs) bands (ev): -40.8528 -40.8528 -4.6140 -4.6140 4.4093 4.4115 4.8803 4.8835 5.4257 5.4258 7.3545 7.3547 7.4560 7.4605 7.7357 7.7395 8.8389 8.8390 k = 0.0592 0.0342 0.0967 ( 6195 PWs) bands (ev): -40.8528 -40.8528 -4.6357 -4.6357 4.5588 4.5610 4.9732 4.9763 5.4363 5.4364 7.3290 7.3292 7.4366 7.4417 7.6592 7.6636 8.6866 8.6867 k = 0.0526 0.0304 0.0859 ( 6203 PWs) bands (ev): -40.8528 -40.8528 -4.6552 -4.6552 4.7057 4.7079 5.0621 5.0651 5.4454 5.4455 7.3061 7.3063 7.4152 7.4209 7.5854 7.5906 8.5371 8.5371 k = 0.0461 0.0266 0.0752 ( 6213 PWs) bands (ev): -40.8528 -40.8528 -4.6724 -4.6724 4.8485 4.8506 5.1461 5.1489 5.4531 5.4532 7.2859 7.2861 7.3911 7.3976 7.5151 7.5212 8.3941 8.3941 k = 0.0395 0.0228 0.0645 ( 6207 PWs) bands (ev): -40.8528 -40.8528 -4.6874 -4.6874 4.9853 4.9873 5.2240 5.2265 5.4597 5.4597 7.2683 7.2685 7.3637 7.3711 7.4493 7.4566 8.2615 8.2616 k = 0.0329 0.0190 0.0537 ( 6201 PWs) bands (ev): -40.8528 -40.8528 -4.7000 -4.7000 5.1134 5.1152 5.2943 5.2966 5.4652 5.4653 7.2533 7.2536 7.3328 7.3408 7.3894 7.3975 8.1435 8.1435 k = 0.0263 0.0152 0.0430 ( 6201 PWs) bands (ev): -40.8528 -40.8528 -4.7104 -4.7104 5.2290 5.2307 5.3555 5.3575 5.4699 5.4700 7.2409 7.2413 7.3000 7.3076 7.3366 7.3444 8.0439 8.0440 k = 0.0197 0.0114 0.0322 ( 6201 PWs) bands (ev): -40.8528 -40.8528 -4.7185 -4.7185 5.3273 5.3286 5.4060 5.4076 5.4742 5.4743 7.2308 7.2313 7.2687 7.2743 7.2917 7.2977 7.9659 7.9659 k = 0.0132 0.0076 0.0215 ( 6201 PWs) bands (ev): -40.8528 -40.8528 -4.7242 -4.7242 5.4008 5.4017 5.4453 5.4463 5.4788 5.4789 7.2222 7.2228 7.2438 7.2463 7.2565 7.2596 7.9107 7.9107 k = 0.0066 0.0038 0.0107 ( 6197 PWs) bands (ev): -40.8528 -40.8528 -4.7277 -4.7277 5.4402 5.4403 5.4750 5.4752 5.4846 5.4846 7.2134 7.2137 7.2301 7.2303 7.2341 7.2347 7.8782 7.8782 k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -40.8528 -40.8528 -4.7289 -4.7289 5.4498 5.4498 5.4878 5.4878 5.4878 5.4878 7.2085 7.2085 7.2265 7.2265 7.2265 7.2265 7.8675 7.8675 k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -40.8528 -40.8528 -4.7289 -4.7289 5.4498 5.4498 5.4878 5.4878 5.4878 5.4878 7.2085 7.2085 7.2265 7.2265 7.2265 7.2265 7.8675 7.8675 k = 0.0109 0.0063 0.0044 ( 6204 PWs) bands (ev): -40.8528 -40.8528 -4.7277 -4.7277 5.4394 5.4394 5.4752 5.4752 5.4848 5.4848 7.2140 7.2140 7.2306 7.2306 7.2338 7.2338 7.8785 7.8785 k = 0.0217 0.0126 0.0089 ( 6204 PWs) bands (ev): -40.8528 -40.8528 -4.7241 -4.7241 5.3922 5.3922 5.4558 5.4558 5.4760 5.4760 7.2282 7.2282 7.2429 7.2429 7.2552 7.2552 7.9123 7.9123 k = 0.0326 0.0188 0.0133 ( 6204 PWs) bands (ev): -40.8528 -40.8528 -4.7182 -4.7182 5.3054 5.3054 5.4385 5.4385 5.4615 5.4615 7.2491 7.2491 7.2630 7.2630 7.2843 7.2843 7.9706 7.9706 k = 0.0435 0.0251 0.0177 ( 6207 PWs) bands (ev): -40.8528 -40.8528 -4.7100 -4.7100 5.1917 5.1917 5.4181 5.4181 5.4420 5.4420 7.2766 7.2766 7.2903 7.2903 7.3131 7.3131 8.0544 8.0544 k = 0.0543 0.0314 0.0222 ( 6210 PWs) bands (ev): -40.8528 -40.8528 -4.6994 -4.6994 5.0587 5.0587 5.3937 5.3937 5.4179 5.4179 7.3099 7.3099 7.3242 7.3242 7.3365 7.3365 8.1623 8.1623 k = 0.0652 0.0377 0.0266 ( 6210 PWs) bands (ev): -40.8528 -40.8528 -4.6864 -4.6864 4.9121 4.9121 5.3657 5.3657 5.3899 5.3899 7.3444 7.3444 7.3568 7.3568 7.3638 7.3638 8.2905 8.2905 k = 0.0761 0.0439 0.0311 ( 6207 PWs) bands (ev): -40.8528 -40.8528 -4.6711 -4.6711 4.7558 4.7558 5.3344 5.3344 5.3586 5.3586 7.3575 7.3575 7.3961 7.3961 7.4081 7.4081 8.4346 8.4346 k = 0.0870 0.0502 0.0355 ( 6204 PWs) bands (ev): -40.8528 -40.8528 -4.6535 -4.6535 4.5927 4.5927 5.3005 5.3005 5.3246 5.3246 7.3603 7.3603 7.4436 7.4436 7.4563 7.4563 8.5906 8.5906 k = 0.0978 0.0565 0.0399 ( 6198 PWs) bands (ev): -40.8528 -40.8528 -4.6336 -4.6336 4.4249 4.4249 5.2645 5.2645 5.2885 5.2885 7.3580 7.3580 7.4944 7.4944 7.5074 7.5074 8.7549 8.7549 k = 0.1087 0.0628 0.0444 ( 6195 PWs) bands (ev): -40.8528 -40.8528 -4.6114 -4.6114 4.2538 4.2538 5.2269 5.2269 5.2508 5.2508 7.3519 7.3519 7.5472 7.5472 7.5605 7.5605 8.9250 8.9250 k = 0.1196 0.0690 0.0488 ( 6195 PWs) bands (ev): -40.8528 -40.8528 -4.5869 -4.5869 4.0808 4.0808 5.1882 5.1882 5.2120 5.2120 7.3426 7.3426 7.6010 7.6010 7.6145 7.6145 9.0985 9.0985 k = 0.1304 0.0753 0.0532 ( 6207 PWs) bands (ev): -40.8528 -40.8528 -4.5602 -4.5602 3.9066 3.9066 5.1488 5.1488 5.1725 5.1725 7.3309 7.3309 7.6548 7.6548 7.6684 7.6684 9.2740 9.2740 k = 0.1413 0.0816 0.0577 ( 6201 PWs) bands (ev): -40.8527 -40.8527 -4.5312 -4.5312 3.7320 3.7320 5.1091 5.1091 5.1326 5.1326 7.3171 7.3171 7.7076 7.7076 7.7213 7.7213 9.4499 9.4499 k = 0.1522 0.0879 0.0621 ( 6207 PWs) bands (ev): -40.8527 -40.8527 -4.5001 -4.5001 3.5574 3.5574 5.0692 5.0692 5.0927 5.0927 7.3016 7.3016 7.7584 7.7584 7.7721 7.7721 9.6251 9.6251 k = 0.1630 0.0941 0.0666 ( 6198 PWs) bands (ev): -40.8527 -40.8527 -4.4667 -4.4667 3.3834 3.3834 5.0296 5.0296 5.0530 5.0530 7.2847 7.2847 7.8062 7.8062 7.8199 7.8199 9.7983 9.7983 k = 0.1739 0.1004 0.0710 ( 6198 PWs) bands (ev): -40.8527 -40.8527 -4.4312 -4.4312 3.2102 3.2102 4.9904 4.9904 5.0137 5.0137 7.2666 7.2666 7.8499 7.8499 7.8636 7.8636 9.9684 9.9684 k = 0.1848 0.1067 0.0754 ( 6195 PWs) bands (ev): -40.8527 -40.8527 -4.3936 -4.3936 3.0382 3.0382 4.9517 4.9517 4.9749 4.9750 7.2476 7.2476 7.8888 7.8888 7.9024 7.9024 10.1343 10.1343 k = 0.1957 0.1130 0.0799 ( 6195 PWs) bands (ev): -40.8527 -40.8527 -4.3540 -4.3540 2.8676 2.8676 4.9138 4.9138 4.9370 4.9370 7.2277 7.2277 7.9221 7.9221 7.9355 7.9355 10.2948 10.2948 k = 0.2065 0.1192 0.0843 ( 6195 PWs) bands (ev): -40.8527 -40.8527 -4.3123 -4.3123 2.6987 2.6987 4.8768 4.8768 4.8999 4.8999 7.2072 7.2072 7.9491 7.9491 7.9623 7.9623 10.4488 10.4488 k = 0.2174 0.1255 0.0887 ( 6201 PWs) bands (ev): -40.8526 -40.8526 -4.2687 -4.2687 2.5317 2.5317 4.8408 4.8408 4.8639 4.8639 7.1862 7.1862 7.9696 7.9696 7.9825 7.9825 10.5949 10.5949 k = 0.2283 0.1318 0.0932 ( 6207 PWs) bands (ev): -40.8526 -40.8526 -4.2232 -4.2232 2.3668 2.3668 4.8058 4.8058 4.8289 4.8289 7.1648 7.1648 7.9832 7.9832 7.9958 7.9958 10.7320 10.7320 k = 0.2391 0.1381 0.0976 ( 6210 PWs) bands (ev): -40.8526 -40.8526 -4.1759 -4.1759 2.2042 2.2042 4.7720 4.7720 4.7951 4.7951 7.1433 7.1433 7.9902 7.9902 8.0024 8.0024 10.8020 10.8049 k = 0.2500 0.1443 0.1021 ( 6222 PWs) bands (ev): -40.8526 -40.8526 -4.1268 -4.1268 2.0440 2.0440 4.7394 4.7394 4.7625 4.7625 7.1217 7.1217 7.9908 7.9908 8.0027 8.0027 10.8557 10.8564 k = 0.2609 0.1506 0.1065 ( 6213 PWs) bands (ev): -40.8526 -40.8526 -4.0761 -4.0761 1.8865 1.8865 4.7081 4.7081 4.7311 4.7312 7.1001 7.1001 7.9857 7.9857 7.9972 7.9972 10.9213 10.9214 k = 0.2717 0.1569 0.1109 ( 6207 PWs) bands (ev): -40.8526 -40.8526 -4.0238 -4.0238 1.7318 1.7318 4.6781 4.6781 4.7012 4.7012 7.0786 7.0786 7.9753 7.9753 7.9864 7.9864 10.9986 10.9987 k = 0.2826 0.1632 0.1154 ( 6201 PWs) bands (ev): -40.8525 -40.8525 -3.9702 -3.9702 1.5801 1.5801 4.6495 4.6495 4.6725 4.6725 7.0575 7.0575 7.9605 7.9605 7.9713 7.9713 11.0868 11.0918 k = 0.2935 0.1694 0.1198 ( 6195 PWs) bands (ev): -40.8525 -40.8525 -3.9152 -3.9152 1.4316 1.4316 4.6222 4.6222 4.6452 4.6452 7.0367 7.0367 7.9421 7.9421 7.9525 7.9525 11.1849 11.1849 k = 0.3043 0.1757 0.1242 ( 6189 PWs) bands (ev): -40.8525 -40.8525 -3.8592 -3.8592 1.2865 1.2865 4.5963 4.5963 4.6194 4.6194 7.0164 7.0164 7.9207 7.9207 7.9308 7.9308 11.2925 11.2982 k = 0.3152 0.1820 0.1287 ( 6189 PWs) bands (ev): -40.8525 -40.8525 -3.8022 -3.8022 1.1451 1.1451 4.5718 4.5718 4.5949 4.5949 6.9967 6.9967 7.8972 7.8972 7.9069 7.9069 11.4078 11.4078 k = 0.3261 0.1883 0.1331 ( 6183 PWs) bands (ev): -40.8525 -40.8525 -3.7444 -3.7444 1.0076 1.0076 4.5488 4.5488 4.5719 4.5719 6.9776 6.9776 7.8721 7.8721 7.8816 7.8816 11.4809 11.4809 k = 0.3370 0.1945 0.1376 ( 6177 PWs) bands (ev): -40.8525 -40.8525 -3.6863 -3.6863 0.8743 0.8743 4.5271 4.5271 4.5502 4.5502 6.9592 6.9592 7.8462 7.8462 7.8554 7.8554 11.5202 11.5202 k = 0.3478 0.2008 0.1420 ( 6204 PWs) bands (ev): -40.8525 -40.8525 -3.6279 -3.6279 0.7455 0.7455 4.5069 4.5069 4.5300 4.5301 6.9417 6.9417 7.8199 7.8199 7.8288 7.8288 11.5542 11.5542 k = 0.3587 0.2071 0.1464 ( 6204 PWs) bands (ev): -40.8524 -40.8524 -3.5696 -3.5696 0.6216 0.6216 4.4882 4.4882 4.5113 4.5113 6.9251 6.9251 7.7938 7.7938 7.8025 7.8025 11.5837 11.5837 k = 0.3696 0.2134 0.1509 ( 6225 PWs) bands (ev): -40.8524 -40.8524 -3.5119 -3.5119 0.5030 0.5030 4.4708 4.4708 4.4939 4.4939 6.9094 6.9094 7.7682 7.7682 7.7767 7.7767 11.6096 11.6096 k = 0.3804 0.2196 0.1553 ( 6219 PWs) bands (ev): -40.8524 -40.8524 -3.4550 -3.4550 0.3901 0.3901 4.4549 4.4549 4.4780 4.4780 6.8948 6.8948 7.7436 7.7436 7.7518 7.7519 11.6322 11.6322 k = 0.3913 0.2259 0.1597 ( 6216 PWs) bands (ev): -40.8524 -40.8524 -3.3997 -3.3997 0.2834 0.2834 4.4403 4.4403 4.4635 4.4635 6.8812 6.8812 7.7201 7.7201 7.7283 7.7283 11.6520 11.6520 k = 0.4022 0.2322 0.1642 ( 6222 PWs) bands (ev): -40.8524 -40.8524 -3.3463 -3.3463 0.1835 0.1835 4.4272 4.4272 4.4504 4.4504 6.8688 6.8688 7.6983 7.6983 7.7062 7.7062 11.6693 11.6693 k = 0.4130 0.2385 0.1686 ( 6216 PWs) bands (ev): -40.8524 -40.8524 -3.2955 -3.2955 0.0911 0.0911 4.4155 4.4155 4.4387 4.4387 6.8576 6.8576 7.6781 7.6781 7.6860 7.6860 11.6844 11.6844 k = 0.4239 0.2447 0.1731 ( 6219 PWs) bands (ev): -40.8524 -40.8524 -3.2480 -3.2480 0.0069 0.0069 4.4052 4.4052 4.4284 4.4284 6.8476 6.8476 7.6599 7.6599 7.6677 7.6677 11.6974 11.6974 k = 0.4348 0.2510 0.1775 ( 6222 PWs) bands (ev): -40.8524 -40.8524 -3.2046 -3.2046 -0.0684 -0.0684 4.3963 4.3963 4.4195 4.4195 6.8388 6.8388 7.6439 7.6439 7.6515 7.6515 11.7084 11.7084 k = 0.4457 0.2573 0.1819 ( 6207 PWs) bands (ev): -40.8524 -40.8524 -3.1660 -3.1660 -0.1340 -0.1340 4.3887 4.3887 4.4120 4.4120 6.8314 6.8314 7.6300 7.6300 7.6376 7.6376 11.7176 11.7176 k = 0.4565 0.2636 0.1864 ( 6212 PWs) bands (ev): -40.8524 -40.8524 -3.1330 -3.1330 -0.1891 -0.1891 4.3826 4.3826 4.4059 4.4059 6.8252 6.8252 7.6186 7.6186 7.6261 7.6261 11.7250 11.7250 k = 0.4674 0.2698 0.1908 ( 6212 PWs) bands (ev): -40.8524 -40.8524 -3.1064 -3.1064 -0.2329 -0.2329 4.3778 4.3778 4.4011 4.4011 6.8204 6.8204 7.6096 7.6096 7.6170 7.6170 11.7308 11.7308 k = 0.4783 0.2761 0.1952 ( 6218 PWs) bands (ev): -40.8524 -40.8524 -3.0869 -3.0869 -0.2647 -0.2647 4.3744 4.3744 4.3977 4.3977 6.8170 6.8170 7.6031 7.6031 7.6105 7.6105 11.7348 11.7348 k = 0.4891 0.2824 0.1997 ( 6230 PWs) bands (ev): -40.8524 -40.8524 -3.0749 -3.0749 -0.2840 -0.2840 4.3723 4.3723 4.3956 4.3956 6.8149 6.8149 7.5992 7.5992 7.6066 7.6066 11.7373 11.7373 k = 0.5000 0.2887 0.2041 ( 6230 PWs) bands (ev): -40.8524 -40.8524 -3.0709 -3.0709 -0.2905 -0.2905 4.3717 4.3717 4.3950 4.3950 6.8142 6.8142 7.5979 7.5979 7.6053 7.6053 11.7381 11.7381 k = 0.5000 0.2887 0.2041 ( 6230 PWs) bands (ev): -40.8524 -40.8524 -3.0709 -3.0709 -0.2905 -0.2905 4.3717 4.3717 4.3950 4.3950 6.8142 6.8142 7.5979 7.5979 7.6053 7.6053 11.7381 11.7381 k = 0.5038 0.2777 0.2103 ( 6230 PWs) bands (ev): -40.8524 -40.8524 -3.0699 -3.0698 -0.2898 -0.2897 4.3634 4.3637 4.3882 4.3883 6.8212 6.8218 7.6022 7.6026 7.6101 7.6101 11.7410 11.7412 k = 0.5076 0.2668 0.2165 ( 6231 PWs) bands (ev): -40.8524 -40.8524 -3.0667 -3.0666 -0.2877 -0.2875 4.3335 4.3342 4.3742 4.3743 6.8415 6.8426 7.6142 7.6150 7.6261 7.6262 11.7499 11.7501 k = 0.5114 0.2559 0.2227 ( 6227 PWs) bands (ev): -40.8524 -40.8524 -3.0614 -3.0613 -0.2842 -0.2838 4.2803 4.2812 4.3568 4.3569 6.8716 6.8731 7.6346 7.6358 7.6543 7.6544 11.7638 11.7642 k = 0.5152 0.2449 0.2289 ( 6219 PWs) bands (ev): -40.8524 -40.8524 -3.0540 -3.0538 -0.2792 -0.2787 4.2080 4.2091 4.3348 4.3349 6.9063 6.9081 7.6668 7.6682 7.6939 7.6941 11.7818 11.7823 k = 0.5189 0.2340 0.2351 ( 6222 PWs) bands (ev): -40.8524 -40.8524 -3.0445 -3.0443 -0.2729 -0.2723 4.1202 4.1216 4.3080 4.3081 6.9395 6.9415 7.7140 7.7155 7.7442 7.7444 11.8018 11.8025 k = 0.5227 0.2231 0.2412 ( 6212 PWs) bands (ev): -40.8524 -40.8524 -3.0330 -3.0327 -0.2652 -0.2645 4.0203 4.0217 4.2765 4.2766 6.9664 6.9684 7.7788 7.7803 7.8047 7.8049 11.8213 11.8222 k = 0.5265 0.2121 0.2474 ( 6219 PWs) bands (ev): -40.8524 -40.8524 -3.0194 -3.0191 -0.2563 -0.2553 3.9108 3.9124 4.2410 4.2411 6.9835 6.9854 7.8620 7.8635 7.8748 7.8753 11.8364 11.8375 k = 0.5303 0.2012 0.2536 ( 6228 PWs) bands (ev): -40.8524 -40.8524 -3.0037 -3.0034 -0.2461 -0.2450 3.7941 3.7958 4.2019 4.2019 6.9900 6.9917 7.9527 7.9532 7.9646 7.9649 11.8423 11.8436 k = 0.5341 0.1903 0.2598 ( 6226 PWs) bands (ev): -40.8524 -40.8524 -2.9861 -2.9857 -0.2347 -0.2335 3.6722 3.6740 4.1598 4.1598 6.9867 6.9881 8.0404 8.0406 8.0805 8.0808 11.8331 11.8347 k = 0.5379 0.1793 0.2660 ( 6226 PWs) bands (ev): -40.8523 -40.8523 -2.9666 -2.9661 -0.2223 -0.2210 3.5466 3.5486 4.1152 4.1152 6.9751 6.9762 8.1355 8.1356 8.2094 8.2095 11.8031 11.8049 k = 0.5417 0.1684 0.2722 ( 6222 PWs) bands (ev): -40.8523 -40.8523 -2.9451 -2.9446 -0.2090 -0.2074 3.4189 3.4209 4.0687 4.0687 6.9567 6.9576 8.2378 8.2378 8.3483 8.3485 11.7488 11.7506 k = 0.5455 0.1575 0.2784 ( 6222 PWs) bands (ev): -40.8523 -40.8523 -2.9218 -2.9212 -0.1948 -0.1931 3.2900 3.2921 4.0207 4.0207 6.9332 6.9338 8.3468 8.3468 8.4949 8.4954 11.6701 11.6720 k = 0.5492 0.1465 0.2845 ( 6222 PWs) bands (ev): -40.8523 -40.8523 -2.8967 -2.8961 -0.1799 -0.1780 3.1610 3.1632 3.9716 3.9716 6.9057 6.9060 8.4621 8.4621 8.6477 8.6484 11.5707 11.5724 k = 0.5530 0.1356 0.2907 ( 6219 PWs) bands (ev): -40.8523 -40.8523 -2.8698 -2.8692 -0.1645 -0.1624 3.0328 3.0352 3.9219 3.9219 6.8751 6.8752 8.5833 8.5833 8.8051 8.8061 11.4554 11.4569 k = 0.5568 0.1247 0.2969 ( 6216 PWs) bands (ev): -40.8523 -40.8523 -2.8414 -2.8407 -0.1489 -0.1465 2.9062 2.9087 3.8719 3.8719 6.8422 6.8423 8.7100 8.7100 8.9658 8.9672 11.3291 11.3305 k = 0.5606 0.1137 0.3031 ( 6219 PWs) bands (ev): -40.8523 -40.8523 -2.8114 -2.8107 -0.1331 -0.1306 2.7820 2.7846 3.8220 3.8220 6.8077 6.8079 8.8419 8.8419 9.1288 9.1305 11.1962 11.1972 k = 0.5644 0.1028 0.3093 ( 6221 PWs) bands (ev): -40.8523 -40.8523 -2.7800 -2.7792 -0.1176 -0.1148 2.6609 2.6637 3.7723 3.7723 6.7720 6.7724 8.9787 8.9787 9.2926 9.2948 11.0601 11.0607 k = 0.5682 0.0919 0.3155 ( 6225 PWs) bands (ev): -40.8523 -40.8523 -2.7474 -2.7465 -0.1025 -0.0995 2.5436 2.5465 3.7231 3.7232 6.7358 6.7363 9.1200 9.1201 9.4556 9.4584 10.9240 10.9241 k = 0.5720 0.0809 0.3217 ( 6223 PWs) bands (ev): -40.8523 -40.8523 -2.7135 -2.7126 -0.0884 -0.0851 2.4309 2.4340 3.6748 3.6748 6.6992 6.6999 9.2658 9.2658 9.6148 9.6183 10.7914 10.7920 k = 0.5758 0.0700 0.3278 ( 6223 PWs) bands (ev): -40.8523 -40.8523 -2.6787 -2.6777 -0.0754 -0.0718 2.3235 2.3268 3.6274 3.6274 6.6628 6.6635 9.4157 9.4157 9.7639 9.7687 10.6693 10.6711 k = 0.5795 0.0590 0.3340 ( 6227 PWs) bands (ev): -40.8523 -40.8523 -2.6432 -2.6421 -0.0641 -0.0603 2.2223 2.2258 3.5811 3.5811 6.6266 6.6275 9.5694 9.5695 9.8887 9.8951 10.5727 10.5761 k = 0.5833 0.0481 0.3402 ( 6234 PWs) bands (ev): -40.8523 -40.8523 -2.6071 -2.6060 -0.0549 -0.0508 2.1281 2.1318 3.5361 3.5361 6.5910 6.5920 9.7268 9.7269 9.9575 9.9655 10.5340 10.5390 k = 0.5871 0.0372 0.3464 ( 6228 PWs) bands (ev): -40.8523 -40.8523 -2.5708 -2.5695 -0.0483 -0.0438 2.0416 2.0455 3.4924 3.4925 6.5561 6.5572 9.8874 9.8877 9.9411 9.9487 10.5847 10.5896 k = 0.5909 0.0262 0.3526 ( 6222 PWs) bands (ev): -40.8523 -40.8523 -2.5345 -2.5332 -0.0445 -0.0397 1.9637 1.9678 3.4504 3.4504 6.5221 6.5233 9.8586 9.8656 10.0519 10.0519 10.7042 10.7079 k = 0.5947 0.0153 0.3588 ( 6214 PWs) bands (ev): -40.8523 -40.8522 -2.4986 -2.4972 -0.0439 -0.0388 1.8951 1.8994 3.4099 3.4099 6.4892 6.4905 9.7466 9.7526 10.2188 10.2188 10.8561 10.8589 k = 0.5985 0.0044 0.3649 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.4635 -2.4621 -0.0466 -0.0413 1.8365 1.8410 3.3711 3.3712 6.4575 6.4588 9.6223 9.6276 10.3883 10.3883 11.0228 11.0248 k = 0.6023-0.0066 0.3711 ( 6224 PWs) bands (ev): -40.8522 -40.8522 -2.4298 -2.4283 -0.0526 -0.0471 1.7883 1.7930 3.3342 3.3342 6.4272 6.4286 9.4932 9.4980 10.5597 10.5597 11.1969 11.1985 k = 0.6061-0.0175 0.3773 ( 6227 PWs) bands (ev): -40.8522 -40.8522 -2.3979 -2.3963 -0.0616 -0.0559 1.7509 1.7556 3.2991 3.2991 6.3982 6.3997 9.3624 9.3669 10.7324 10.7324 11.3753 11.3765 k = 0.6098-0.0284 0.3835 ( 6223 PWs) bands (ev): -40.8522 -40.8522 -2.3684 -2.3667 -0.0729 -0.0671 1.7242 1.7290 3.2660 3.2660 6.3709 6.3724 9.2317 9.2359 10.9048 10.9048 11.5563 11.5573 k = 0.6136-0.0394 0.3897 ( 6224 PWs) bands (ev): -40.8522 -40.8522 -2.3420 -2.3403 -0.0857 -0.0798 1.7080 1.7128 3.2348 3.2348 6.3451 6.3467 9.1019 9.1060 11.0746 11.0746 11.7388 11.7395 k = 0.6174-0.0503 0.3959 ( 6224 PWs) bands (ev): -40.8522 -40.8522 -2.3194 -2.3177 -0.0988 -0.0929 1.7020 1.7068 3.2057 3.2057 6.3211 6.3227 8.9738 8.9776 11.2366 11.2366 11.9209 11.9212 k = 0.6212-0.0612 0.4021 ( 6233 PWs) bands (ev): -40.8522 -40.8522 -2.3013 -2.2996 -0.1110 -0.1051 1.7054 1.7102 3.1787 3.1787 6.2988 6.3005 8.8476 8.8513 11.3802 11.3802 11.9448 11.9448 k = 0.6250-0.0722 0.4082 ( 6225 PWs) bands (ev): -40.8522 -40.8522 -2.2885 -2.2867 -0.1208 -0.1149 1.7177 1.7224 3.1538 3.1538 6.2784 6.2801 8.7236 8.7273 11.4869 11.4869 11.9930 11.9930 k = 0.6250-0.0722 0.4082 ( 6225 PWs) bands (ev): -40.8522 -40.8522 -2.2885 -2.2867 -0.1208 -0.1149 1.7177 1.7224 3.1538 3.1538 6.2784 6.2801 8.7236 8.7273 11.4869 11.4869 11.9930 11.9930 k = 0.6184-0.0684 0.4190 ( 6227 PWs) bands (ev): -40.8522 -40.8522 -2.2878 -2.2861 -0.1206 -0.1147 1.7185 1.7232 3.1460 3.1465 6.2901 6.2919 8.7241 8.7277 11.4633 11.4635 11.9241 11.9256 k = 0.6118-0.0646 0.4297 ( 6215 PWs) bands (ev): -40.8522 -40.8522 -2.2859 -2.2842 -0.1201 -0.1142 1.7210 1.7257 3.1234 3.1244 6.3248 6.3266 8.7253 8.7290 11.3998 11.4002 11.7860 11.7886 k = 0.6053-0.0608 0.4405 ( 6215 PWs) bands (ev): -40.8522 -40.8522 -2.2828 -2.2810 -0.1192 -0.1133 1.7252 1.7298 3.0872 3.0887 6.3815 6.3834 8.7274 8.7311 11.3101 11.3107 11.6300 11.6332 k = 0.5987-0.0570 0.4512 ( 6217 PWs) bands (ev): -40.8522 -40.8522 -2.2785 -2.2767 -0.1181 -0.1122 1.7310 1.7356 3.0391 3.0411 6.4584 6.4604 8.7301 8.7340 11.2052 11.2059 11.4693 11.4727 k = 0.5921-0.0532 0.4620 ( 6213 PWs) bands (ev): -40.8522 -40.8522 -2.2730 -2.2712 -0.1167 -0.1108 1.7384 1.7430 2.9811 2.9837 6.5537 6.5558 8.7336 8.7375 11.0915 11.0923 11.3080 11.3115 k = 0.5855-0.0494 0.4727 ( 6213 PWs) bands (ev): -40.8522 -40.8522 -2.2665 -2.2646 -0.1152 -0.1092 1.7474 1.7519 2.9154 2.9185 6.6652 6.6674 8.7375 8.7415 10.9725 10.9732 11.1483 11.1517 k = 0.5789-0.0456 0.4835 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.2590 -2.2571 -0.1136 -0.1076 1.7580 1.7624 2.8442 2.8478 6.7909 6.7933 8.7417 8.7460 10.8498 10.8503 10.9921 10.9952 k = 0.5724-0.0418 0.4942 ( 6206 PWs) bands (ev): -40.8522 -40.8522 -2.2506 -2.2487 -0.1121 -0.1060 1.7699 1.7743 2.7695 2.7736 6.9289 6.9314 8.7460 8.7505 10.7231 10.7239 10.8415 10.8441 k = 0.5658-0.0380 0.5049 ( 6206 PWs) bands (ev): -40.8522 -40.8522 -2.2416 -2.2396 -0.1107 -0.1046 1.7833 1.7876 2.6932 2.6978 7.0774 7.0801 8.7501 8.7548 10.5913 10.5931 10.6992 10.7011 k = 0.5592-0.0342 0.5157 ( 6206 PWs) bands (ev): -40.8522 -40.8522 -2.2321 -2.2301 -0.1095 -0.1034 1.7979 1.8021 2.6169 2.6221 7.2347 7.2376 8.7536 8.7586 10.4541 10.4571 10.5673 10.5685 k = 0.5526-0.0304 0.5264 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.2222 -2.2202 -0.1087 -0.1025 1.8135 1.8177 2.5423 2.5481 7.3994 7.4025 8.7560 8.7613 10.3135 10.3173 10.4451 10.4463 k = 0.5461-0.0266 0.5372 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.2123 -2.2102 -0.1083 -0.1020 1.8300 1.8341 2.4709 2.4773 7.5698 7.5732 8.7567 8.7623 10.1726 10.1771 10.3316 10.3329 k = 0.5395-0.0228 0.5479 ( 6212 PWs) bands (ev): -40.8522 -40.8522 -2.2025 -2.2004 -0.1084 -0.1020 1.8469 1.8509 2.4040 2.4111 7.7441 7.7478 8.7547 8.7608 10.0343 10.0392 10.2260 10.2275 k = 0.5329-0.0190 0.5587 ( 6209 PWs) bands (ev): -40.8522 -40.8522 -2.1932 -2.1910 -0.1089 -0.1025 1.8636 1.8678 2.3431 2.3511 7.9200 7.9243 8.7493 8.7558 9.9011 9.9063 10.1287 10.1304 k = 0.5263-0.0152 0.5694 ( 6207 PWs) bands (ev): -40.8522 -40.8522 -2.1847 -2.1825 -0.1098 -0.1033 1.8794 1.8839 2.2898 2.2988 8.0946 8.0994 8.7390 8.7460 9.7757 9.7813 10.0409 10.0427 k = 0.5197-0.0114 0.5801 ( 6216 PWs) bands (ev): -40.8522 -40.8522 -2.1774 -2.1751 -0.1110 -0.1045 1.8932 1.8981 2.2458 2.2558 8.2627 8.2684 8.7227 8.7301 9.6623 9.6685 9.9646 9.9664 k = 0.5132-0.0076 0.5909 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.1716 -2.1693 -0.1123 -0.1058 1.9038 1.9092 2.2131 2.2241 8.4158 8.4227 8.6988 8.7065 9.5678 9.5746 9.9026 9.9043 k = 0.5066-0.0038 0.6016 ( 6220 PWs) bands (ev): -40.8522 -40.8522 -2.1678 -2.1655 -0.1134 -0.1068 1.9100 1.9159 2.1932 2.2049 8.5395 8.5477 8.6666 8.6742 9.5032 9.5105 9.8594 9.8605 k = 0.5000 0.0000 0.6124 ( 6228 PWs) bands (ev): -40.8522 -40.8522 -2.1664 -2.1641 -0.1139 -0.1073 1.9119 1.9179 2.1868 2.1987 8.6030 8.6125 8.6400 8.6414 9.4805 9.4881 9.8426 9.8430 k = 0.5000 0.0000 0.6124 ( 6228 PWs) bands (ev): -40.8522 -40.8522 -2.1664 -2.1641 -0.1139 -0.1073 1.9119 1.9179 2.1868 2.1987 8.6030 8.6125 8.6400 8.6414 9.4805 9.4881 9.8426 9.8430 k = 0.5000 0.0076 0.6016 ( 6222 PWs) bands (ev): -40.8522 -40.8522 -2.1690 -2.1667 -0.1123 -0.1057 1.9068 1.9126 2.1971 2.2087 8.5430 8.5517 8.6917 8.6993 9.4762 9.4838 9.8564 9.8584 k = 0.5000 0.0152 0.5909 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.1765 -2.1742 -0.1078 -0.1012 1.8937 1.8990 2.2258 2.2363 8.4661 8.4745 8.7507 8.7584 9.4683 9.4756 9.8957 9.8991 k = 0.5000 0.0228 0.5801 ( 6212 PWs) bands (ev): -40.8522 -40.8522 -2.1888 -2.1866 -0.1007 -0.0941 1.8774 1.8823 2.2676 2.2772 8.3874 8.3956 8.7958 8.8032 9.4673 9.4744 9.9533 9.9577 k = 0.5000 0.0304 0.5694 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.2057 -2.2035 -0.0914 -0.0849 1.8618 1.8666 2.3187 2.3275 8.3085 8.3166 8.8215 8.8283 9.4830 9.4898 10.0234 10.0284 k = 0.5000 0.0380 0.5587 ( 6206 PWs) bands (ev): -40.8522 -40.8522 -2.2266 -2.2245 -0.0806 -0.0742 1.8500 1.8548 2.3764 2.3845 8.2303 8.2382 8.8255 8.8318 9.5203 9.5269 10.1021 10.1076 k = 0.5000 0.0456 0.5479 ( 6208 PWs) bands (ev): -40.8522 -40.8522 -2.2513 -2.2493 -0.0691 -0.0628 1.8437 1.8486 2.4391 2.4466 8.1533 8.1612 8.8100 8.8160 9.5784 9.5851 10.1872 10.1930 k = 0.5000 0.0532 0.5372 ( 6208 PWs) bands (ev): -40.8522 -40.8522 -2.2792 -2.2773 -0.0577 -0.0515 1.8444 1.8494 2.5057 2.5127 8.0781 8.0858 8.7798 8.7856 9.6534 9.6603 10.2774 10.2834 k = 0.5000 0.0608 0.5264 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.3099 -2.3080 -0.0471 -0.0411 1.8529 1.8580 2.5756 2.5822 8.0047 8.0123 8.7399 8.7456 9.7409 9.7480 10.3718 10.3780 k = 0.5000 0.0684 0.5157 ( 6206 PWs) bands (ev): -40.8522 -40.8522 -2.3428 -2.3410 -0.0381 -0.0322 1.8701 1.8752 2.6481 2.6544 7.9335 7.9410 8.6940 8.6996 9.8374 9.8449 10.4699 10.4763 k = 0.5000 0.0760 0.5049 ( 6208 PWs) bands (ev): -40.8522 -40.8522 -2.3775 -2.3758 -0.0312 -0.0256 1.8962 1.9013 2.7229 2.7289 7.8647 7.8720 8.6445 8.6501 9.9406 9.9483 10.5713 10.5778 k = 0.5000 0.0836 0.4942 ( 6206 PWs) bands (ev): -40.8522 -40.8522 -2.4136 -2.4120 -0.0269 -0.0215 1.9315 1.9366 2.7995 2.8053 7.7983 7.8055 8.5931 8.5988 10.0487 10.0566 10.6756 10.6823 k = 0.5000 0.0912 0.4835 ( 6202 PWs) bands (ev): -40.8522 -40.8522 -2.4507 -2.4492 -0.0254 -0.0202 1.9760 1.9810 2.8777 2.8832 7.7344 7.7416 8.5408 8.5465 10.1605 10.1686 10.7825 10.7893 k = 0.5000 0.0988 0.4727 ( 6204 PWs) bands (ev): -40.8522 -40.8522 -2.4883 -2.4869 -0.0267 -0.0218 2.0295 2.0345 2.9571 2.9624 7.6733 7.6803 8.4885 8.4942 10.2749 10.2833 10.8911 10.8982 k = 0.5000 0.1064 0.4620 ( 6204 PWs) bands (ev): -40.8522 -40.8522 -2.5263 -2.5249 -0.0309 -0.0262 2.0918 2.0966 3.0374 3.0425 7.6148 7.6218 8.4364 8.4422 10.3907 10.3995 10.9982 11.0061 k = 0.5000 0.1140 0.4512 ( 6210 PWs) bands (ev): -40.8523 -40.8523 -2.5642 -2.5629 -0.0376 -0.0333 2.1623 2.1670 3.1183 3.1232 7.5592 7.5660 8.3850 8.3908 10.5057 10.5151 11.0604 11.0696 k = 0.5000 0.1215 0.4405 ( 6214 PWs) bands (ev): -40.8523 -40.8523 -2.6018 -2.6006 -0.0468 -0.0427 2.2406 2.2452 3.1995 3.2043 7.5064 7.5132 8.3345 8.3403 10.6096 10.6207 10.9047 10.9101 k = 0.5000 0.1291 0.4297 ( 6214 PWs) bands (ev): -40.8523 -40.8523 -2.6388 -2.6377 -0.0579 -0.0541 2.3260 2.3304 3.2807 3.2854 7.4566 7.4632 8.2849 8.2908 10.6030 10.6112 10.8164 10.8189 k = 0.5000 0.1367 0.4190 ( 6210 PWs) bands (ev): -40.8523 -40.8523 -2.6752 -2.6742 -0.0706 -0.0671 2.4180 2.4223 3.3617 3.3662 7.4096 7.4162 8.2365 8.2424 10.4162 10.4201 10.9048 10.9095 k = 0.5000 0.1443 0.4082 ( 6196 PWs) bands (ev): -40.8523 -40.8523 -2.7106 -2.7096 -0.0847 -0.0815 2.5160 2.5201 3.4421 3.4464 7.3657 7.3721 8.1893 8.1952 10.2035 10.2065 11.0190 11.0246 k = 0.5000 0.1519 0.3975 ( 6220 PWs) bands (ev): -40.8523 -40.8523 -2.7449 -2.7440 -0.0998 -0.0968 2.6193 2.6232 3.5215 3.5257 7.3246 7.3309 8.1432 8.1492 9.9890 9.9916 11.1362 11.1421 k = 0.5000 0.1595 0.3868 ( 6218 PWs) bands (ev): -40.8523 -40.8523 -2.7780 -2.7772 -0.1155 -0.1127 2.7273 2.7311 3.5997 3.6037 7.2865 7.2927 8.0984 8.1045 9.7763 9.7787 11.2522 11.2580 k = 0.5000 0.1671 0.3760 ( 6224 PWs) bands (ev): -40.8523 -40.8523 -2.8097 -2.8089 -0.1315 -0.1289 2.8394 2.8430 3.6762 3.6801 7.2512 7.2572 8.0549 8.0610 9.5667 9.5691 11.3647 11.3704 k = 0.5000 0.1747 0.3653 ( 6226 PWs) bands (ev): -40.8523 -40.8523 -2.8400 -2.8392 -0.1476 -0.1453 2.9551 2.9585 3.7508 3.7545 7.2187 7.2245 8.0127 8.0188 9.3612 9.3635 11.4716 11.4770 k = 0.5000 0.1823 0.3545 ( 6230 PWs) bands (ev): -40.8523 -40.8523 -2.8686 -2.8680 -0.1635 -0.1614 3.0736 3.0769 3.8230 3.8265 7.1887 7.1944 7.9717 7.9779 9.1606 9.1629 11.5704 11.5754 k = 0.5000 0.1899 0.3438 ( 6226 PWs) bands (ev): -40.8523 -40.8523 -2.8956 -2.8950 -0.1791 -0.1772 3.1942 3.1974 3.8925 3.8958 7.1610 7.1665 7.9320 7.9382 8.9656 8.9680 11.6580 11.6626 k = 0.5000 0.1975 0.3330 ( 6226 PWs) bands (ev): -40.8523 -40.8523 -2.9209 -2.9204 -0.1942 -0.1924 3.3164 3.3194 3.9588 3.9620 7.1353 7.1405 7.8936 7.8999 8.7772 8.7798 11.7314 11.7355 k = 0.5000 0.2051 0.3223 ( 6224 PWs) bands (ev): -40.8523 -40.8523 -2.9444 -2.9439 -0.2085 -0.2069 3.4392 3.4421 4.0216 4.0246 7.1109 7.1158 7.8566 7.8629 8.5967 8.5994 11.7877 11.7912 k = 0.5000 0.2127 0.3116 ( 6224 PWs) bands (ev): -40.8523 -40.8523 -2.9660 -2.9655 -0.2219 -0.2205 3.5616 3.5644 4.0806 4.0833 7.0873 7.0919 7.8209 7.8273 8.4255 8.4284 11.8252 11.8281 k = 0.5000 0.2203 0.3008 ( 6224 PWs) bands (ev): -40.8523 -40.8523 -2.9857 -2.9853 -0.2344 -0.2332 3.6826 3.6852 4.1352 4.1377 7.0634 7.0677 7.7868 7.7932 8.2653 8.2686 11.8443 11.8466 k = 0.5000 0.2279 0.2901 ( 6222 PWs) bands (ev): -40.8524 -40.8524 -3.0034 -3.0030 -0.2458 -0.2448 3.8008 3.8033 4.1852 4.1875 7.0383 7.0421 7.7543 7.7607 8.1184 8.1220 11.8475 11.8492 k = 0.5000 0.2355 0.2793 ( 6226 PWs) bands (ev): -40.8524 -40.8524 -3.0191 -3.0188 -0.2561 -0.2552 3.9146 3.9169 4.2303 4.2323 7.0107 7.0140 7.7237 7.7300 7.9871 7.9912 11.8387 11.8400 k = 0.5000 0.2431 0.2686 ( 6218 PWs) bands (ev): -40.8524 -40.8524 -3.0328 -3.0325 -0.2651 -0.2643 4.0221 4.0242 4.2700 4.2718 6.9796 6.9825 7.6952 7.7014 7.8741 7.8786 11.8223 11.8233 k = 0.5000 0.2507 0.2578 ( 6220 PWs) bands (ev): -40.8524 -40.8524 -3.0444 -3.0442 -0.2728 -0.2722 4.1207 4.1226 4.3043 4.3058 6.9449 6.9474 7.6692 7.6752 7.7813 7.7861 11.8023 11.8031 k = 0.5000 0.2583 0.2471 ( 6220 PWs) bands (ev): -40.8524 -40.8524 -3.0539 -3.0538 -0.2792 -0.2787 4.2078 4.2094 4.3329 4.3341 6.9081 6.9101 7.6462 7.6519 7.7095 7.7145 11.7820 11.7826 k = 0.5000 0.2659 0.2364 ( 6230 PWs) bands (ev): -40.8524 -40.8524 -3.0614 -3.0612 -0.2842 -0.2838 4.2799 4.2812 4.3559 4.3568 6.8722 6.8737 7.6269 7.6319 7.6581 7.6627 11.7640 11.7644 k = 0.5000 0.2735 0.2256 ( 6228 PWs) bands (ev): -40.8524 -40.8524 -3.0667 -3.0666 -0.2877 -0.2875 4.3332 4.3341 4.3738 4.3744 6.8417 6.8428 7.6120 7.6155 7.6255 7.6288 11.7499 11.7502 k = 0.5000 0.2811 0.2149 ( 6230 PWs) bands (ev): -40.8524 -40.8524 -3.0698 -3.0698 -0.2898 -0.2897 4.3633 4.3637 4.3882 4.3883 6.8213 6.8218 7.6019 7.6028 7.6098 7.6105 11.7411 11.7412 k = 0.5000 0.2887 0.2041 ( 6230 PWs) bands (ev): -40.8524 -40.8524 -3.0709 -3.0709 -0.2905 -0.2905 4.3717 4.3717 4.3950 4.3950 6.8142 6.8142 7.5979 7.5979 7.6053 7.6053 11.7381 11.7381 k = 0.5000 0.2887 0.2041 ( 6230 PWs) bands (ev): -40.8524 -40.8524 -3.0709 -3.0709 -0.2905 -0.2905 4.3717 4.3717 4.3950 4.3950 6.8142 6.8142 7.5979 7.5979 7.6053 7.6053 11.7381 11.7381 k = 0.4962 0.2865 0.2165 ( 6230 PWs) bands (ev): -40.8524 -40.8524 -3.0699 -3.0698 -0.2898 -0.2897 4.3634 4.3637 4.3882 4.3883 6.8212 6.8218 7.6022 7.6026 7.6101 7.6101 11.7410 11.7412 k = 0.4924 0.2843 0.2289 ( 6231 PWs) bands (ev): -40.8524 -40.8524 -3.0667 -3.0666 -0.2877 -0.2875 4.3335 4.3342 4.3742 4.3743 6.8415 6.8426 7.6142 7.6150 7.6261 7.6262 11.7499 11.7501 k = 0.4886 0.2821 0.2412 ( 6227 PWs) bands (ev): -40.8524 -40.8524 -3.0614 -3.0613 -0.2842 -0.2838 4.2803 4.2812 4.3568 4.3569 6.8716 6.8731 7.6346 7.6358 7.6543 7.6544 11.7638 11.7642 k = 0.4848 0.2799 0.2536 ( 6219 PWs) bands (ev): -40.8524 -40.8524 -3.0540 -3.0538 -0.2792 -0.2787 4.2080 4.2091 4.3348 4.3349 6.9063 6.9081 7.6668 7.6682 7.6939 7.6941 11.7818 11.7823 k = 0.4811 0.2777 0.2660 ( 6222 PWs) bands (ev): -40.8524 -40.8524 -3.0445 -3.0443 -0.2729 -0.2723 4.1202 4.1216 4.3080 4.3081 6.9395 6.9415 7.7140 7.7155 7.7442 7.7444 11.8018 11.8025 k = 0.4773 0.2756 0.2784 ( 6212 PWs) bands (ev): -40.8524 -40.8524 -3.0330 -3.0327 -0.2652 -0.2645 4.0203 4.0217 4.2765 4.2766 6.9664 6.9684 7.7788 7.7803 7.8047 7.8049 11.8213 11.8222 k = 0.4735 0.2734 0.2907 ( 6219 PWs) bands (ev): -40.8524 -40.8524 -3.0194 -3.0191 -0.2563 -0.2553 3.9108 3.9124 4.2410 4.2411 6.9835 6.9854 7.8620 7.8635 7.8748 7.8753 11.8364 11.8375 k = 0.4697 0.2712 0.3031 ( 6228 PWs) bands (ev): -40.8524 -40.8524 -3.0037 -3.0034 -0.2461 -0.2450 3.7941 3.7958 4.2019 4.2019 6.9900 6.9917 7.9527 7.9532 7.9646 7.9649 11.8423 11.8436 k = 0.4659 0.2690 0.3155 ( 6226 PWs) bands (ev): -40.8524 -40.8524 -2.9861 -2.9857 -0.2347 -0.2335 3.6722 3.6740 4.1598 4.1598 6.9867 6.9881 8.0404 8.0406 8.0805 8.0808 11.8331 11.8347 k = 0.4621 0.2668 0.3278 ( 6226 PWs) bands (ev): -40.8523 -40.8523 -2.9666 -2.9661 -0.2223 -0.2210 3.5466 3.5486 4.1152 4.1152 6.9751 6.9762 8.1355 8.1356 8.2094 8.2095 11.8031 11.8049 k = 0.4583 0.2646 0.3402 ( 6222 PWs) bands (ev): -40.8523 -40.8523 -2.9451 -2.9446 -0.2090 -0.2074 3.4189 3.4209 4.0687 4.0687 6.9567 6.9576 8.2378 8.2378 8.3483 8.3485 11.7488 11.7506 k = 0.4545 0.2624 0.3526 ( 6222 PWs) bands (ev): -40.8523 -40.8523 -2.9218 -2.9212 -0.1948 -0.1931 3.2900 3.2921 4.0207 4.0207 6.9332 6.9338 8.3468 8.3468 8.4949 8.4954 11.6701 11.6720 k = 0.4508 0.2602 0.3649 ( 6222 PWs) bands (ev): -40.8523 -40.8523 -2.8967 -2.8961 -0.1799 -0.1780 3.1610 3.1632 3.9716 3.9716 6.9057 6.9060 8.4621 8.4621 8.6477 8.6484 11.5707 11.5724 k = 0.4470 0.2581 0.3773 ( 6219 PWs) bands (ev): -40.8523 -40.8523 -2.8698 -2.8692 -0.1645 -0.1624 3.0328 3.0352 3.9219 3.9219 6.8751 6.8752 8.5833 8.5833 8.8051 8.8061 11.4554 11.4569 k = 0.4432 0.2559 0.3897 ( 6216 PWs) bands (ev): -40.8523 -40.8523 -2.8414 -2.8407 -0.1489 -0.1465 2.9062 2.9087 3.8719 3.8719 6.8422 6.8423 8.7100 8.7100 8.9658 8.9672 11.3291 11.3305 k = 0.4394 0.2537 0.4021 ( 6219 PWs) bands (ev): -40.8523 -40.8523 -2.8114 -2.8107 -0.1331 -0.1306 2.7820 2.7846 3.8220 3.8220 6.8077 6.8079 8.8419 8.8419 9.1288 9.1305 11.1962 11.1972 k = 0.4356 0.2515 0.4144 ( 6221 PWs) bands (ev): -40.8523 -40.8523 -2.7800 -2.7792 -0.1176 -0.1148 2.6609 2.6637 3.7723 3.7723 6.7720 6.7724 8.9787 8.9787 9.2926 9.2948 11.0601 11.0607 k = 0.4318 0.2493 0.4268 ( 6225 PWs) bands (ev): -40.8523 -40.8523 -2.7474 -2.7465 -0.1025 -0.0995 2.5436 2.5465 3.7231 3.7232 6.7358 6.7363 9.1200 9.1201 9.4556 9.4584 10.9240 10.9241 k = 0.4280 0.2471 0.4392 ( 6223 PWs) bands (ev): -40.8523 -40.8523 -2.7135 -2.7126 -0.0884 -0.0851 2.4309 2.4340 3.6748 3.6748 6.6992 6.6999 9.2658 9.2658 9.6148 9.6183 10.7914 10.7920 k = 0.4242 0.2449 0.4515 ( 6223 PWs) bands (ev): -40.8523 -40.8523 -2.6787 -2.6777 -0.0754 -0.0718 2.3235 2.3268 3.6274 3.6274 6.6628 6.6635 9.4157 9.4157 9.7639 9.7687 10.6693 10.6711 k = 0.4205 0.2427 0.4639 ( 6227 PWs) bands (ev): -40.8523 -40.8523 -2.6432 -2.6421 -0.0641 -0.0603 2.2223 2.2258 3.5811 3.5811 6.6266 6.6275 9.5694 9.5695 9.8887 9.8951 10.5727 10.5761 k = 0.4167 0.2406 0.4763 ( 6234 PWs) bands (ev): -40.8523 -40.8523 -2.6071 -2.6060 -0.0549 -0.0508 2.1281 2.1318 3.5361 3.5361 6.5910 6.5920 9.7268 9.7269 9.9575 9.9655 10.5340 10.5390 k = 0.4129 0.2384 0.4887 ( 6228 PWs) bands (ev): -40.8523 -40.8523 -2.5708 -2.5695 -0.0483 -0.0438 2.0416 2.0455 3.4924 3.4925 6.5561 6.5572 9.8874 9.8877 9.9411 9.9487 10.5847 10.5896 k = 0.4091 0.2362 0.5010 ( 6222 PWs) bands (ev): -40.8523 -40.8523 -2.5345 -2.5332 -0.0445 -0.0397 1.9637 1.9678 3.4504 3.4504 6.5221 6.5233 9.8586 9.8656 10.0519 10.0519 10.7042 10.7079 k = 0.4053 0.2340 0.5134 ( 6214 PWs) bands (ev): -40.8523 -40.8522 -2.4986 -2.4972 -0.0439 -0.0388 1.8951 1.8994 3.4099 3.4099 6.4892 6.4905 9.7466 9.7526 10.2188 10.2188 10.8561 10.8589 k = 0.4015 0.2318 0.5258 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.4635 -2.4621 -0.0466 -0.0413 1.8365 1.8410 3.3711 3.3712 6.4575 6.4588 9.6223 9.6276 10.3883 10.3883 11.0228 11.0248 k = 0.3977 0.2296 0.5381 ( 6224 PWs) bands (ev): -40.8522 -40.8522 -2.4298 -2.4283 -0.0526 -0.0471 1.7883 1.7930 3.3342 3.3342 6.4272 6.4286 9.4932 9.4980 10.5597 10.5597 11.1969 11.1985 k = 0.3939 0.2274 0.5505 ( 6227 PWs) bands (ev): -40.8522 -40.8522 -2.3979 -2.3963 -0.0616 -0.0559 1.7509 1.7556 3.2991 3.2991 6.3982 6.3997 9.3624 9.3669 10.7324 10.7324 11.3753 11.3765 k = 0.3902 0.2253 0.5629 ( 6223 PWs) bands (ev): -40.8522 -40.8522 -2.3684 -2.3667 -0.0729 -0.0671 1.7242 1.7290 3.2660 3.2660 6.3709 6.3724 9.2317 9.2359 10.9048 10.9048 11.5563 11.5573 k = 0.3864 0.2231 0.5753 ( 6224 PWs) bands (ev): -40.8522 -40.8522 -2.3420 -2.3403 -0.0857 -0.0798 1.7080 1.7128 3.2348 3.2348 6.3451 6.3467 9.1019 9.1060 11.0746 11.0746 11.7388 11.7395 k = 0.3826 0.2209 0.5876 ( 6224 PWs) bands (ev): -40.8522 -40.8522 -2.3194 -2.3177 -0.0988 -0.0929 1.7020 1.7068 3.2057 3.2057 6.3211 6.3227 8.9738 8.9776 11.2366 11.2366 11.9209 11.9212 k = 0.3788 0.2187 0.6000 ( 6233 PWs) bands (ev): -40.8522 -40.8522 -2.3013 -2.2996 -0.1110 -0.1051 1.7054 1.7102 3.1787 3.1787 6.2988 6.3005 8.8476 8.8513 11.3802 11.3802 11.9448 11.9448 k = 0.3750 0.2165 0.6124 ( 6225 PWs) bands (ev): -40.8522 -40.8522 -2.2885 -2.2867 -0.1208 -0.1149 1.7177 1.7224 3.1538 3.1538 6.2784 6.2801 8.7236 8.7273 11.4869 11.4869 11.9930 11.9930 k = 0.6250-0.0722 0.4082 ( 6225 PWs) bands (ev): -40.8522 -40.8522 -2.2885 -2.2867 -0.1208 -0.1149 1.7177 1.7224 3.1538 3.1538 6.2784 6.2801 8.7236 8.7273 11.4869 11.4869 11.9930 11.9930 k = 0.6184-0.0836 0.4082 ( 6233 PWs) bands (ev): -40.8522 -40.8522 -2.2729 -2.2712 -0.1339 -0.1282 1.7498 1.7543 3.1134 3.1135 6.2449 6.2468 8.5124 8.5159 11.6302 11.6302 12.1247 12.1247 k = 0.6118-0.0950 0.4082 ( 6221 PWs) bands (ev): -40.8522 -40.8522 -2.2607 -2.2590 -0.1453 -0.1399 1.7890 1.7933 3.0750 3.0751 6.2121 6.2140 8.3055 8.3089 11.7748 11.7748 12.2585 12.2585 k = 0.6053-0.1064 0.4082 ( 6227 PWs) bands (ev): -40.8522 -40.8522 -2.2515 -2.2498 -0.1555 -0.1502 1.8351 1.8391 3.0387 3.0387 6.1797 6.1818 8.1038 8.1071 11.9206 11.9206 12.3941 12.3941 k = 0.5987-0.1177 0.4082 ( 6230 PWs) bands (ev): -40.8522 -40.8522 -2.2449 -2.2433 -0.1645 -0.1596 1.8875 1.8913 3.0044 3.0044 6.1476 6.1497 7.9079 7.9112 12.0672 12.0672 12.5315 12.5315 k = 0.5921-0.1291 0.4082 ( 6228 PWs) bands (ev): -40.8522 -40.8522 -2.2406 -2.2391 -0.1728 -0.1682 1.9459 1.9495 2.9722 2.9722 6.1154 6.1176 7.7187 7.7220 12.2144 12.2145 12.6703 12.6703 k = 0.5855-0.1405 0.4082 ( 6228 PWs) bands (ev): -40.8522 -40.8522 -2.2383 -2.2368 -0.1804 -0.1761 2.0095 2.0129 2.9421 2.9421 6.0827 6.0851 7.5372 7.5405 12.3619 12.3619 12.8103 12.8103 k = 0.5789-0.1519 0.4082 ( 6222 PWs) bands (ev): -40.8522 -40.8522 -2.2376 -2.2362 -0.1875 -0.1835 2.0777 2.0807 2.9141 2.9142 6.0490 6.0515 7.3646 7.3679 12.5091 12.5091 12.9510 12.9510 k = 0.5724-0.1633 0.4082 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.2381 -2.2368 -0.1941 -0.1904 2.1493 2.1521 2.8883 2.8884 6.0137 6.0163 7.2023 7.2056 12.6555 12.6556 13.0910 13.0912 k = 0.5658-0.1747 0.4082 ( 6222 PWs) bands (ev): -40.8522 -40.8522 -2.2395 -2.2384 -0.2003 -0.1970 2.2234 2.2260 2.8647 2.8648 5.9761 5.9787 7.0518 7.0551 12.8005 12.8005 13.1958 13.2021 k = 0.5592-0.1861 0.4082 ( 6226 PWs) bands (ev): -40.8522 -40.8522 -2.2417 -2.2406 -0.2060 -0.2030 2.2988 2.3011 2.8433 2.8433 5.9354 5.9380 6.9149 6.9181 12.9430 12.9430 13.2899 13.2961 k = 0.5526-0.1975 0.4082 ( 6230 PWs) bands (ev): -40.8522 -40.8522 -2.2442 -2.2433 -0.2113 -0.2087 2.3740 2.3761 2.8241 2.8242 5.8911 5.8936 6.7932 6.7964 13.0819 13.0819 13.3789 13.3848 k = 0.5461-0.2089 0.4082 ( 6226 PWs) bands (ev): -40.8522 -40.8522 -2.2470 -2.2461 -0.2161 -0.2138 2.4475 2.4493 2.8071 2.8072 5.8431 5.8455 6.6884 6.6913 13.2157 13.2157 13.4621 13.4676 k = 0.5395-0.2203 0.4082 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.2497 -2.2490 -0.2203 -0.2184 2.5175 2.5191 2.7924 2.7925 5.7923 5.7945 6.6010 6.6036 13.3423 13.3424 13.5382 13.5432 k = 0.5329-0.2317 0.4082 ( 6214 PWs) bands (ev): -40.8522 -40.8522 -2.2523 -2.2517 -0.2240 -0.2224 2.5819 2.5833 2.7799 2.7800 5.7407 5.7426 6.5308 6.5331 13.4594 13.4594 13.6061 13.6105 k = 0.5263-0.2431 0.4082 ( 6234 PWs) bands (ev): -40.8522 -40.8522 -2.2546 -2.2541 -0.2271 -0.2258 2.6388 2.6400 2.7697 2.7698 5.6914 5.6929 6.4768 6.4786 13.5637 13.5637 13.6644 13.6680 k = 0.5197-0.2545 0.4082 ( 6226 PWs) bands (ev): -40.8522 -40.8522 -2.2565 -2.2561 -0.2294 -0.2285 2.6860 2.6869 2.7618 2.7620 5.6478 5.6490 6.4372 6.4386 13.6514 13.6514 13.7118 13.7146 k = 0.5132-0.2659 0.4082 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.2579 -2.2576 -0.2311 -0.2305 2.7213 2.7221 2.7562 2.7565 5.6137 5.6145 6.4105 6.4114 13.7180 13.7180 13.7473 13.7492 k = 0.5066-0.2773 0.4082 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.2587 -2.2586 -0.2321 -0.2317 2.7426 2.7432 2.7536 2.7539 5.5920 5.5924 6.3951 6.3955 13.7585 13.7587 13.7708 13.7716 k = 0.5000-0.2887 0.4082 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -2.2590 -2.2590 -0.2323 -0.2323 2.7482 2.7482 2.7548 2.7548 5.5846 5.5846 6.3902 6.3902 13.7705 13.7705 13.7809 13.7809 Writing output data file LiAlSi.save init_run : 0.90s CPU 0.53s WALL ( 1 calls) electrons : 181.18s CPU 98.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.09s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 181.14s CPU 98.03s 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 0.00s WALL ( 1 calls) newd : 0.24s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 354 calls) cegterg : 156.08s CPU 82.99s WALL ( 403 calls) Called by sum_band: Called by *egterg: h_psi : 121.18s CPU 64.32s WALL ( 6126 calls) s_psi : 3.78s CPU 2.02s WALL ( 6126 calls) g_psi : 0.28s CPU 0.13s WALL ( 5369 calls) cdiaghg : 35.94s CPU 19.23s WALL ( 5723 calls) cegterg:over : 3.75s CPU 2.08s WALL ( 5369 calls) cegterg:upda : 4.52s CPU 2.38s WALL ( 5369 calls) cegterg:last : 2.07s CPU 1.14s WALL ( 1206 calls) cdiaghg:chol : 2.18s CPU 1.20s WALL ( 5723 calls) cdiaghg:inve : 0.48s CPU 0.24s WALL ( 5723 calls) cdiaghg:para : 2.58s CPU 1.31s WALL ( 11446 calls) Called by h_psi: h_psi:vloc : 112.81s CPU 59.82s WALL ( 6126 calls) h_psi:vnl : 8.18s CPU 4.41s WALL ( 6126 calls) add_vuspsi : 4.63s CPU 2.44s WALL ( 6126 calls) General routines calbec : 3.48s CPU 1.95s WALL ( 6126 calls) fft : 0.05s CPU 0.03s WALL ( 15 calls) fftw : 107.24s CPU 56.85s WALL ( 283584 calls) davcio : 0.60s CPU 0.56s WALL ( 708 calls) Parallel routines fft_scatter : 40.16s CPU 21.53s WALL ( 283599 calls) PWSCF : 3m11.87s CPU 1m58.23s WALL This run was terminated on: 5:59:46 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=