Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:14:37 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: ./LiZnAs.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 1381 1381 203 Max 50 50 14 1386 1386 207 Sum 1789 1789 499 49805 49805 7391 bravais-lattice index = 14 lattice parameter (alat) = 7.9359 a.u. unit-cell volume = 353.4081 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 7.935918 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 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 0.0377359), 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 0.1132076), 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 0.1886793), 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 0.3867925), 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 0.1481482 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 0.3684210 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 0.3684211), 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 0.0065789 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 0.1086957), 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 0.3484848 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 0.7434211), 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 0.7434211), 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 0.3684210 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 0.4934210 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 0.4734848 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 0.4545454 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 0.7045455), 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 0.6184211), 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 0.1315789 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: 49805 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 348, 28) NL pseudopotentials 0.16 Mb ( 174, 62) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1385) G-vector shells 0.00 Mb ( 395) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 348, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) The potential is recalculated from file : ./LiZnAs.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 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 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 4.9 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.5 secs Computing kpt #: 12 total cpu time spent up to now is 5.8 secs Computing kpt #: 13 total cpu time spent up to now is 6.1 secs Computing kpt #: 14 total cpu time spent up to now is 6.4 secs Computing kpt #: 15 total cpu time spent up to now is 6.8 secs Computing kpt #: 16 total cpu time spent up to now is 7.1 secs Computing kpt #: 17 total cpu time spent up to now is 7.4 secs Computing kpt #: 18 total cpu time spent up to now is 7.7 secs Computing kpt #: 19 total cpu time spent up to now is 8.0 secs Computing kpt #: 20 total cpu time spent up to now is 8.3 secs Computing kpt #: 21 total cpu time spent up to now is 8.6 secs Computing kpt #: 22 total cpu time spent up to now is 8.9 secs Computing kpt #: 23 total cpu time spent up to now is 9.2 secs Computing kpt #: 24 total cpu time spent up to now is 9.5 secs Computing kpt #: 25 total cpu time spent up to now is 9.8 secs Computing kpt #: 26 total cpu time spent up to now is 10.1 secs Computing kpt #: 27 total cpu time spent up to now is 10.4 secs Computing kpt #: 28 total cpu time spent up to now is 10.8 secs Computing kpt #: 29 total cpu time spent up to now is 11.1 secs Computing kpt #: 30 total cpu time spent up to now is 11.5 secs Computing kpt #: 31 total cpu time spent up to now is 11.8 secs Computing kpt #: 32 total cpu time spent up to now is 12.1 secs Computing kpt #: 33 total cpu time spent up to now is 12.5 secs Computing kpt #: 34 total cpu time spent up to now is 12.8 secs Computing kpt #: 35 total cpu time spent up to now is 13.2 secs Computing kpt #: 36 total cpu time spent up to now is 13.5 secs Computing kpt #: 37 total cpu time spent up to now is 13.8 secs Computing kpt #: 38 total cpu time spent up to now is 14.1 secs Computing kpt 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Computing kpt #: 86 total cpu time spent up to now is 31.5 secs Computing kpt #: 87 total cpu time spent up to now is 31.8 secs Computing kpt #: 88 total cpu time spent up to now is 32.2 secs Computing kpt #: 89 total cpu time spent up to now is 32.6 secs Computing kpt #: 90 total cpu time spent up to now is 32.9 secs Computing kpt #: 91 total cpu time spent up to now is 33.3 secs Computing kpt #: 92 total cpu time spent up to now is 33.6 secs Computing kpt #: 93 total cpu time spent up to now is 33.9 secs Computing kpt #: 94 total cpu time spent up to now is 34.2 secs Computing kpt #: 95 total cpu time spent up to now is 34.6 secs Computing kpt #: 96 total cpu time spent up to now is 35.0 secs Computing kpt #: 97 total cpu time spent up to now is 35.4 secs Computing kpt #: 98 total cpu time spent up to now is 35.7 secs Computing kpt #: 99 total cpu time spent up to now is 36.1 secs Computing kpt #: 100 total cpu time spent up to now is 36.4 secs Computing kpt #: 101 total cpu time spent up to now is 36.8 secs Computing kpt #: 102 total cpu time spent up to now is 37.2 secs Computing kpt #: 103 total cpu time spent up to now is 37.5 secs Computing kpt #: 104 total cpu time spent up to now is 37.9 secs Computing kpt #: 105 total cpu time spent up to now is 38.2 secs Computing kpt #: 106 total cpu time spent up to now is 38.5 secs Computing kpt #: 107 total cpu time spent up to now is 38.9 secs Computing kpt #: 108 total cpu time spent up to now is 39.3 secs Computing kpt #: 109 total cpu time spent up to now is 39.6 secs Computing kpt #: 110 total cpu time spent up to now is 40.0 secs Computing kpt #: 111 total cpu time spent up to now is 40.4 secs Computing kpt #: 112 total cpu time spent up to now is 40.7 secs Computing kpt #: 113 total cpu time spent up to now is 41.1 secs Computing kpt #: 114 total cpu time spent up to now is 41.4 secs Computing kpt #: 115 total cpu time spent up to now is 41.8 secs Computing kpt #: 116 total cpu time spent up to now is 42.1 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total cpu time spent up to now is 47.7 secs Computing kpt #: 133 total cpu time spent up to now is 48.0 secs Computing kpt #: 134 total cpu time spent up to now is 48.3 secs Computing kpt #: 135 total cpu time spent up to now is 48.7 secs Computing kpt #: 136 total cpu time spent up to now is 49.0 secs Computing kpt #: 137 total cpu time spent up to now is 49.3 secs Computing kpt #: 138 total cpu time spent up to now is 49.6 secs Computing kpt #: 139 total cpu time spent up to now is 49.9 secs Computing kpt #: 140 total cpu time spent up to now is 50.2 secs Computing kpt #: 141 total cpu time spent up to now is 50.6 secs Computing kpt #: 142 total cpu time spent up to now is 50.9 secs Computing kpt #: 143 total cpu time spent up to now is 51.2 secs Computing kpt #: 144 total cpu time spent up to now is 51.6 secs Computing kpt #: 145 total cpu time spent up to now is 51.9 secs Computing kpt #: 146 total cpu time spent up to now is 52.3 secs Computing kpt #: 147 total cpu time spent up to now is 52.6 secs Computing kpt #: 148 total cpu time spent up to now is 52.9 secs Computing kpt #: 149 total cpu time spent up to now is 53.2 secs Computing kpt #: 150 total cpu time spent up to now is 53.6 secs Computing kpt #: 151 total cpu time spent up to now is 53.9 secs Computing kpt #: 152 total cpu time spent up to now is 54.2 secs Computing kpt #: 153 total cpu time spent up to now is 54.5 secs Computing kpt #: 154 total cpu time spent up to now is 54.8 secs Computing kpt #: 155 total cpu time spent up to now is 55.1 secs Computing kpt #: 156 total cpu time spent up to now is 55.4 secs Computing kpt #: 157 total cpu time spent up to now is 55.7 secs Computing kpt #: 158 total cpu time spent up to now is 56.0 secs Computing kpt #: 159 total cpu time spent up to now is 56.3 secs Computing kpt #: 160 total cpu time spent up to now is 56.6 secs Computing kpt #: 161 total cpu time spent up to now is 57.0 secs Computing kpt #: 162 total cpu time spent up to now is 57.4 secs Computing kpt #: 163 total cpu time spent up to now is 57.7 secs Computing kpt #: 164 total cpu time spent up to now is 57.9 secs Computing kpt #: 165 total cpu time spent up to now is 58.2 secs Computing kpt #: 166 total cpu time spent up to now is 58.5 secs Computing kpt #: 167 total cpu time spent up to now is 58.8 secs Computing kpt #: 168 total cpu time spent up to now is 59.1 secs Computing kpt #: 169 total cpu time spent up to now is 59.4 secs Computing kpt #: 170 total cpu time spent up to now is 59.7 secs Computing kpt #: 171 total cpu time spent up to now is 60.0 secs Computing kpt #: 172 total cpu time spent up to now is 60.3 secs Computing kpt #: 173 total cpu time spent up to now is 60.6 secs Computing kpt #: 174 total cpu time spent up to now is 61.0 secs Computing kpt #: 175 total cpu time spent up to now is 61.4 secs Computing kpt #: 176 total cpu time spent up to now is 61.8 secs Computing kpt #: 177 total cpu time spent up to now is 62.1 secs Computing kpt #: 178 total cpu time spent up to now is 62.4 secs Computing kpt #: 179 total cpu time spent up to now is 62.7 secs Computing kpt #: 180 total cpu time spent up to now is 63.1 secs Computing kpt #: 181 total cpu time spent up to now is 63.4 secs Computing kpt #: 182 total cpu time spent up to now is 63.7 secs Computing kpt #: 183 total cpu time spent up to now is 64.0 secs Computing kpt #: 184 total cpu time spent up to now is 64.3 secs Computing kpt #: 185 total cpu time spent up to now is 64.6 secs Computing kpt #: 186 total cpu time spent up to now is 65.0 secs Computing kpt #: 187 total cpu time spent up to now is 65.4 secs Computing kpt #: 188 total cpu time spent up to now is 65.7 secs Computing kpt #: 189 total cpu time spent up to now is 66.1 secs Computing kpt #: 190 total cpu time spent up to now is 66.4 secs Computing kpt #: 191 total cpu time spent up to now is 66.8 secs Computing kpt #: 192 total cpu time spent up to now is 67.1 secs Computing kpt #: 193 total cpu time spent up to now is 67.5 secs Computing kpt #: 194 total cpu time spent up to now is 67.8 secs Computing kpt #: 195 total cpu time spent up to now is 68.2 secs Computing kpt #: 196 total cpu time spent up to now is 68.6 secs Computing kpt #: 197 total cpu time spent up to now is 68.9 secs Computing kpt #: 198 total cpu time spent up to now is 69.3 secs Computing kpt #: 199 total cpu time spent up to now is 69.6 secs Computing kpt #: 200 total cpu time spent up to now is 69.9 secs Computing kpt #: 201 total cpu time spent up to now is 70.2 secs Computing kpt #: 202 total cpu time spent up to now is 70.6 secs Computing kpt #: 203 total cpu time spent up to now is 70.9 secs Computing kpt #: 204 total cpu time spent up to now is 71.2 secs Computing kpt #: 205 total cpu time spent up to now is 71.6 secs Computing kpt #: 206 total cpu time spent up to now is 71.9 secs Computing kpt #: 207 total cpu time spent up to now is 72.3 secs Computing kpt #: 208 total cpu time spent up to now is 72.6 secs Computing kpt #: 209 total cpu time spent up to now is 72.9 secs Computing kpt #: 210 total cpu time spent up to now is 73.2 secs Computing kpt #: 211 total cpu time spent up to now is 73.6 secs Computing kpt #: 212 total cpu time spent up to now is 74.0 secs Computing kpt #: 213 total cpu time spent up to now is 74.3 secs Computing kpt #: 214 total cpu time spent up to now is 74.6 secs Computing kpt #: 215 total cpu time spent up to now is 75.0 secs Computing kpt #: 216 total cpu time spent up to now is 75.3 secs Computing kpt #: 217 total cpu time spent up to now is 75.7 secs Computing kpt #: 218 total cpu time spent up to now is 76.0 secs Computing kpt #: 219 total cpu time spent up to now is 76.4 secs Computing kpt #: 220 total cpu time spent up to now is 76.7 secs Computing kpt #: 221 total cpu time spent up to now is 77.1 secs Computing kpt #: 222 total cpu time spent up to now is 77.4 secs Computing kpt #: 223 total cpu time spent up to now is 77.8 secs Computing kpt #: 224 total cpu time spent up to now is 78.1 secs Computing kpt #: 225 total cpu time spent up to now is 78.5 secs Computing kpt #: 226 total cpu time spent up to now is 78.8 secs Computing kpt #: 227 total cpu time spent up to now is 79.1 secs Computing kpt #: 228 total cpu time spent up to now is 79.5 secs Computing kpt #: 229 total cpu time spent up to now is 79.8 secs Computing kpt #: 230 total cpu time spent up to now is 80.2 secs Computing kpt #: 231 total cpu time spent up to now is 80.6 secs Computing kpt #: 232 total cpu time spent up to now is 80.9 secs Computing kpt #: 233 total cpu time spent up to now is 81.3 secs Computing kpt #: 234 total cpu time spent up to now is 81.6 secs Computing kpt #: 235 total cpu time spent up to now is 82.0 secs Computing kpt #: 236 total cpu time spent up to now is 82.4 secs Computing kpt #: 237 total cpu time spent up to now is 82.7 secs Computing kpt #: 238 total cpu time spent up to now is 83.0 secs Computing kpt #: 239 total cpu time spent up to now is 83.4 secs Computing kpt #: 240 total cpu time spent up to now is 83.8 secs Computing kpt #: 241 total cpu time spent up to now is 84.1 secs Computing kpt #: 242 total cpu time spent up to now is 84.4 secs Computing kpt #: 243 total cpu time spent up to now is 84.8 secs Computing kpt #: 244 total cpu time spent up to now is 85.1 secs Computing kpt #: 245 total cpu time spent up to now is 85.4 secs Computing kpt #: 246 total cpu time spent up to now is 85.8 secs Computing kpt #: 247 total cpu time spent up to now is 86.1 secs Computing kpt #: 248 total cpu time spent up to now is 86.4 secs Computing kpt #: 249 total cpu time spent up to now is 86.7 secs Computing kpt #: 250 total cpu time spent up to now is 87.0 secs Computing kpt #: 251 total cpu time spent up to now is 87.4 secs Computing kpt #: 252 total cpu time spent up to now is 87.7 secs Computing kpt #: 253 total cpu time spent up to now is 88.0 secs Computing kpt #: 254 total cpu time spent up to now is 88.3 secs Computing kpt #: 255 total cpu time spent up to now is 88.7 secs Computing kpt #: 256 total cpu time spent up to now is 88.9 secs Computing kpt #: 257 total cpu time spent up to now is 89.3 secs Computing kpt #: 258 total cpu time spent up to now is 89.6 secs Computing kpt #: 259 total cpu time spent up to now is 89.9 secs Computing kpt #: 260 total cpu time spent up to now is 90.3 secs Computing kpt #: 261 total cpu time spent up to now is 90.6 secs Computing kpt #: 262 total cpu time spent up to now is 90.9 secs Computing kpt #: 263 total cpu time spent up to now is 91.1 secs Computing kpt #: 264 total cpu time spent up to now is 91.4 secs Computing kpt #: 265 total cpu time spent up to now is 91.7 secs Computing kpt #: 266 total cpu time spent up to now is 92.0 secs Computing kpt #: 267 total cpu time spent up to now is 92.4 secs Computing kpt #: 268 total cpu time spent up to now is 92.7 secs Computing kpt #: 269 total cpu time spent up to now is 93.0 secs Computing kpt #: 270 total cpu time spent up to now is 93.4 secs Computing kpt #: 271 total cpu time spent up to now is 93.7 secs Computing kpt #: 272 total cpu time spent up to now is 94.0 secs Computing kpt #: 273 total cpu time spent up to now is 94.4 secs Computing kpt #: 274 total cpu time spent up to now is 94.8 secs Computing kpt #: 275 total cpu time spent up to now is 95.1 secs Computing kpt #: 276 total cpu time spent up to now is 95.5 secs Computing kpt #: 277 total cpu time spent up to now is 95.8 secs Computing kpt #: 278 total cpu time spent up to now is 96.2 secs Computing kpt #: 279 total cpu time spent up to now is 96.6 secs Computing kpt #: 280 total cpu time spent up to now is 97.0 secs Computing kpt #: 281 total cpu time spent up to now is 97.3 secs Computing kpt #: 282 total cpu time spent up to now is 97.6 secs Computing kpt #: 283 total cpu time spent up to now is 98.0 secs Computing kpt #: 284 total cpu time spent up to now is 98.4 secs Computing kpt #: 285 total cpu time spent up to now is 98.8 secs Computing kpt #: 286 total cpu time spent up to now is 99.1 secs Computing kpt #: 287 total cpu time spent up to now is 99.4 secs Computing kpt #: 288 total cpu time spent up to now is 99.8 secs Computing kpt #: 289 total cpu time spent up to now is 100.2 secs Computing kpt #: 290 total cpu time spent up to now is 100.5 secs Computing kpt #: 291 total cpu time spent up to now is 100.9 secs Computing kpt #: 292 total cpu time spent up to now is 101.2 secs Computing kpt #: 293 total cpu time spent up to now is 101.6 secs Computing kpt #: 294 total cpu time spent up to now is 101.9 secs Computing kpt #: 295 total cpu time spent up to now is 102.2 secs Computing kpt #: 296 total cpu time spent up to now is 102.5 secs Computing kpt #: 297 total cpu time spent up to now is 102.8 secs Computing kpt #: 298 total cpu time spent up to now is 103.2 secs Computing kpt #: 299 total cpu time spent up to now is 103.6 secs Computing kpt #: 300 total cpu time spent up to now is 103.9 secs Computing kpt #: 301 total cpu time spent up to now is 104.2 secs Computing kpt #: 302 total cpu time spent up to now is 104.6 secs Computing kpt #: 303 total cpu time spent up to now is 104.9 secs Computing kpt #: 304 total cpu time spent up to now is 105.2 secs Computing kpt #: 305 total cpu time spent up to now is 105.6 secs Computing kpt #: 306 total cpu time spent up to now is 105.9 secs Computing kpt #: 307 total cpu time spent up to now is 106.2 secs Computing kpt #: 308 total cpu time spent up to now is 106.5 secs Computing kpt #: 309 total cpu time spent up to now is 106.8 secs Computing kpt #: 310 total cpu time spent up to now is 107.2 secs Computing kpt #: 311 total cpu time spent up to now is 107.5 secs Computing kpt #: 312 total cpu time spent up to now is 107.8 secs Computing kpt #: 313 total cpu time spent up to now is 108.2 secs Computing kpt #: 314 total cpu time spent up to now is 108.5 secs Computing kpt #: 315 total cpu time spent up to now is 108.8 secs Computing kpt #: 316 total cpu time spent up to now is 109.1 secs Computing kpt #: 317 total cpu time spent up to now is 109.5 secs Computing kpt #: 318 total cpu time spent up to now is 109.9 secs Computing kpt #: 319 total cpu time spent up to now is 110.2 secs Computing kpt #: 320 total cpu time spent up to now is 110.6 secs Computing kpt #: 321 total cpu time spent up to now is 110.9 secs Computing kpt #: 322 total cpu time spent up to now is 111.3 secs Computing kpt #: 323 total cpu time spent up to now is 111.6 secs Computing kpt #: 324 total cpu time spent up to now is 112.0 secs Computing kpt #: 325 total cpu time spent up to now is 112.4 secs Computing kpt #: 326 total cpu time spent up to now is 112.7 secs Computing kpt #: 327 total cpu time spent up to now is 113.0 secs Computing kpt #: 328 total cpu time spent up to now is 113.4 secs Computing kpt #: 329 total cpu time spent up to now is 113.7 secs Computing kpt #: 330 total cpu time spent up to now is 114.0 secs Computing kpt #: 331 total cpu time spent up to now is 114.4 secs Computing kpt #: 332 total cpu time spent up to now is 114.7 secs Computing kpt #: 333 total cpu time spent up to now is 115.0 secs Computing kpt #: 334 total cpu time spent up to now is 115.4 secs Computing kpt #: 335 total cpu time spent up to now is 115.7 secs Computing kpt #: 336 total cpu time spent up to now is 116.1 secs Computing kpt #: 337 total cpu time spent up to now is 116.5 secs Computing kpt #: 338 total cpu time spent up to now is 116.8 secs Computing kpt #: 339 total cpu time spent up to now is 117.2 secs Computing kpt #: 340 total cpu time spent up to now is 117.5 secs Computing kpt #: 341 total cpu time spent up to now is 117.8 secs Computing kpt #: 342 total cpu time spent up to now is 118.2 secs Computing kpt #: 343 total cpu time spent up to now is 118.5 secs Computing kpt #: 344 total cpu time spent up to now is 118.9 secs Computing kpt #: 345 total cpu time spent up to now is 119.2 secs Computing kpt #: 346 total cpu time spent up to now is 119.6 secs Computing kpt #: 347 total cpu time spent up to now is 120.0 secs Computing kpt #: 348 total cpu time spent up to now is 120.4 secs Computing kpt #: 349 total cpu time spent up to now is 120.7 secs Computing kpt #: 350 total cpu time spent up to now is 121.1 secs Computing kpt #: 351 total cpu time spent up to now is 121.5 secs Computing kpt #: 352 total cpu time spent up to now is 121.9 secs Computing kpt #: 353 total cpu time spent up to now is 122.3 secs Computing kpt #: 354 total cpu time spent up to now is 122.7 secs ethr = 5.00E-08, avg # of iterations = 13.9 total cpu time spent up to now is 122.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.4124 -5.4124 -0.9814 -0.9814 -0.9814 -0.9814 -0.7084 -0.7084 -0.5576 -0.5576 -0.5576 -0.5576 6.1935 6.1935 6.4809 6.4809 6.4809 6.4809 6.9987 6.9987 9.4821 9.4821 9.5813 9.5813 9.5813 9.5813 k = 0.0094-0.0054 0.0077 ( 6227 PWs) bands (ev): -39.7999 -39.7999 -5.4115 -5.4115 -0.9819 -0.9819 -0.9807 -0.9807 -0.7083 -0.7083 -0.5584 -0.5584 -0.5569 -0.5569 6.1826 6.1826 6.4560 6.4560 6.4757 6.4757 7.0295 7.0295 9.4862 9.4862 9.5832 9.5832 9.5873 9.5873 k = 0.0189-0.0109 0.0154 ( 6223 PWs) bands (ev): -39.7999 -39.7999 -5.4090 -5.4090 -0.9824 -0.9824 -0.9799 -0.9799 -0.7081 -0.7081 -0.5591 -0.5591 -0.5562 -0.5562 6.1481 6.1481 6.3979 6.3979 6.4604 6.4604 7.1074 7.1074 9.4969 9.4969 9.5903 9.5903 9.6050 9.6050 k = 0.0283-0.0163 0.0231 ( 6215 PWs) bands (ev): -39.7999 -39.7999 -5.4047 -5.4047 -0.9828 -0.9828 -0.9790 -0.9790 -0.7078 -0.7078 -0.5599 -0.5599 -0.5554 -0.5554 6.0867 6.0867 6.3323 6.3323 6.4352 6.4352 7.2100 7.2100 9.5096 9.5096 9.6067 9.6067 9.6342 9.6342 k = 0.0377-0.0218 0.0308 ( 6215 PWs) bands (ev): -39.7999 -39.7999 -5.3987 -5.3987 -0.9831 -0.9831 -0.9780 -0.9780 -0.7073 -0.7073 -0.5607 -0.5607 -0.5547 -0.5547 5.9995 5.9995 6.2714 6.2714 6.4009 6.4009 7.3242 7.3242 9.5187 9.5187 9.6378 9.6378 9.6743 9.6743 k = 0.0472-0.0272 0.0385 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.3911 -5.3911 -0.9834 -0.9834 -0.9768 -0.9768 -0.7067 -0.7067 -0.5616 -0.5616 -0.5539 -0.5539 5.8939 5.8939 6.2147 6.2147 6.3583 6.3583 7.4437 7.4437 9.5224 9.5224 9.6844 9.6844 9.7248 9.7248 k = 0.0566-0.0327 0.0462 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.3817 -5.3817 -0.9835 -0.9835 -0.9756 -0.9756 -0.7060 -0.7060 -0.5625 -0.5625 -0.5532 -0.5532 5.7775 5.7775 6.1583 6.1583 6.3082 6.3082 7.5650 7.5650 9.5223 9.5223 9.7442 9.7442 9.7848 9.7848 k = 0.0660-0.0381 0.0539 ( 6238 PWs) bands (ev): -39.7999 -39.7999 -5.3708 -5.3708 -0.9836 -0.9836 -0.9742 -0.9742 -0.7052 -0.7052 -0.5634 -0.5634 -0.5524 -0.5524 5.6551 5.6551 6.0998 6.0998 6.2516 6.2516 7.6860 7.6860 9.5202 9.5202 9.8149 9.8149 9.8537 9.8537 k = 0.0755-0.0436 0.0616 ( 6242 PWs) bands (ev): -39.7999 -39.7999 -5.3581 -5.3581 -0.9836 -0.9836 -0.9726 -0.9726 -0.7042 -0.7042 -0.5644 -0.5644 -0.5515 -0.5515 5.5295 5.5295 6.0380 6.0380 6.1895 6.1895 7.8051 7.8051 9.5171 9.5171 9.8946 9.8946 9.9307 9.9307 k = 0.0849-0.0490 0.0693 ( 6230 PWs) bands (ev): -39.7999 -39.7999 -5.3438 -5.3438 -0.9835 -0.9835 -0.9710 -0.9710 -0.7030 -0.7030 -0.5654 -0.5654 -0.5506 -0.5506 5.4020 5.4020 5.9729 5.9729 6.1226 6.1226 7.9208 7.9208 9.5135 9.5135 9.9819 9.9819 10.0149 10.0149 k = 0.0943-0.0545 0.0770 ( 6234 PWs) bands (ev): -39.7999 -39.7999 -5.3280 -5.3280 -0.9834 -0.9834 -0.9691 -0.9691 -0.7018 -0.7018 -0.5664 -0.5664 -0.5497 -0.5497 5.2737 5.2737 5.9048 5.9048 6.0519 6.0519 8.0321 8.0321 9.5100 9.5100 10.0759 10.0759 10.1058 10.1058 k = 0.1038-0.0599 0.0847 ( 6226 PWs) bands (ev): -39.7998 -39.7998 -5.3105 -5.3105 -0.9832 -0.9832 -0.9672 -0.9672 -0.7004 -0.7004 -0.5674 -0.5674 -0.5487 -0.5487 5.1450 5.1450 5.8339 5.8339 5.9780 5.9780 8.1374 8.1374 9.5067 9.5067 10.1755 10.1755 10.2028 10.2028 k = 0.1132-0.0654 0.0924 ( 6226 PWs) bands (ev): -39.7998 -39.7998 -5.2915 -5.2915 -0.9829 -0.9829 -0.9651 -0.9651 -0.6988 -0.6988 -0.5684 -0.5684 -0.5476 -0.5476 5.0163 5.0163 5.7608 5.7608 5.9017 5.9017 8.2357 8.2357 9.5039 9.5039 10.2799 10.2799 10.3052 10.3052 k = 0.1226-0.0708 0.1001 ( 6242 PWs) bands (ev): -39.7998 -39.7998 -5.2711 -5.2711 -0.9826 -0.9826 -0.9628 -0.9628 -0.6972 -0.6972 -0.5694 -0.5694 -0.5464 -0.5464 4.8879 4.8879 5.6858 5.6858 5.8235 5.8235 8.3255 8.3255 9.5013 9.5013 10.3883 10.3883 10.4126 10.4126 k = 0.1321-0.0763 0.1078 ( 6234 PWs) bands (ev): -39.7998 -39.7998 -5.2491 -5.2491 -0.9822 -0.9822 -0.9604 -0.9604 -0.6953 -0.6953 -0.5704 -0.5704 -0.5452 -0.5452 4.7599 4.7599 5.6094 5.6094 5.7440 5.7440 8.4060 8.4060 9.4985 9.4985 10.5003 10.5003 10.5245 10.5245 k = 0.1415-0.0817 0.1155 ( 6230 PWs) bands (ev): -39.7998 -39.7998 -5.2257 -5.2257 -0.9818 -0.9818 -0.9578 -0.9578 -0.6934 -0.6934 -0.5713 -0.5713 -0.5439 -0.5439 4.6325 4.6325 5.5321 5.5321 5.6635 5.6635 8.4762 8.4762 9.4945 9.4945 10.6153 10.6153 10.6405 10.6405 k = 0.1509-0.0871 0.1232 ( 6222 PWs) bands (ev): -39.7998 -39.7998 -5.2009 -5.2009 -0.9813 -0.9813 -0.9551 -0.9551 -0.6913 -0.6913 -0.5722 -0.5722 -0.5425 -0.5425 4.5058 4.5058 5.4541 5.4541 5.5825 5.5825 8.5357 8.5357 9.4882 9.4882 10.7329 10.7329 10.7601 10.7601 k = 0.1604-0.0926 0.1309 ( 6234 PWs) bands (ev): -39.7998 -39.7998 -5.1748 -5.1748 -0.9807 -0.9807 -0.9522 -0.9522 -0.6891 -0.6891 -0.5730 -0.5730 -0.5411 -0.5411 4.3799 4.3799 5.3758 5.3758 5.5014 5.5014 8.5845 8.5845 9.4776 9.4776 10.8531 10.8531 10.8828 10.8828 k = 0.1698-0.0980 0.1387 ( 6234 PWs) bands (ev): -39.7997 -39.7997 -5.1474 -5.1474 -0.9801 -0.9801 -0.9491 -0.9491 -0.6868 -0.6868 -0.5737 -0.5737 -0.5395 -0.5395 4.2547 4.2547 5.2975 5.2975 5.4205 5.4205 8.6230 8.6230 9.4611 9.4611 10.9754 10.9754 11.0082 11.0082 k = 0.1792-0.1035 0.1464 ( 6234 PWs) bands (ev): -39.7997 -39.7997 -5.1187 -5.1187 -0.9794 -0.9794 -0.9459 -0.9459 -0.6844 -0.6844 -0.5743 -0.5743 -0.5378 -0.5378 4.1304 4.1304 5.2195 5.2195 5.3399 5.3399 8.6521 8.6521 9.4369 9.4369 11.0998 11.0998 11.1360 11.1360 k = 0.1887-0.1089 0.1541 ( 6230 PWs) bands (ev): -39.7997 -39.7997 -5.0890 -5.0890 -0.9787 -0.9787 -0.9424 -0.9424 -0.6818 -0.6818 -0.5748 -0.5748 -0.5360 -0.5360 4.0071 4.0071 5.1420 5.1420 5.2601 5.2601 8.6727 8.6727 9.4038 9.4038 11.2260 11.2260 11.2659 11.2659 k = 0.1981-0.1144 0.1618 ( 6214 PWs) bands (ev): -39.7997 -39.7997 -5.0581 -5.0581 -0.9779 -0.9779 -0.9388 -0.9388 -0.6792 -0.6792 -0.5750 -0.5750 -0.5341 -0.5341 3.8847 3.8847 5.0652 5.0652 5.1811 5.1811 8.6860 8.6860 9.3613 9.3613 11.3540 11.3540 11.3977 11.3977 k = 0.2075-0.1198 0.1695 ( 6234 PWs) bands (ev): -39.7997 -39.7997 -5.0261 -5.0261 -0.9770 -0.9770 -0.9350 -0.9350 -0.6765 -0.6765 -0.5751 -0.5751 -0.5321 -0.5321 3.7633 3.7633 4.9892 4.9892 5.1031 5.1031 8.6931 8.6931 9.3094 9.3094 11.4835 11.4835 11.5311 11.5311 k = 0.2170-0.1253 0.1772 ( 6242 PWs) bands (ev): -39.7997 -39.7997 -4.9933 -4.9933 -0.9760 -0.9760 -0.9310 -0.9310 -0.6738 -0.6738 -0.5750 -0.5750 -0.5300 -0.5300 3.6430 3.6430 4.9144 4.9144 5.0264 5.0264 8.6948 8.6948 9.2492 9.2492 11.6146 11.6146 11.6662 11.6662 k = 0.2264-0.1307 0.1849 ( 6234 PWs) bands (ev): -39.7996 -39.7996 -4.9595 -4.9595 -0.9751 -0.9751 -0.9268 -0.9268 -0.6710 -0.6710 -0.5746 -0.5746 -0.5277 -0.5277 3.5238 3.5238 4.8408 4.8408 4.9511 4.9511 8.6920 8.6920 9.1819 9.1819 11.7471 11.7471 11.8026 11.8026 k = 0.2358-0.1362 0.1926 ( 6234 PWs) bands (ev): -39.7996 -39.7996 -4.9250 -4.9250 -0.9740 -0.9740 -0.9223 -0.9223 -0.6682 -0.6682 -0.5739 -0.5739 -0.5253 -0.5253 3.4057 3.4057 4.7686 4.7686 4.8774 4.8774 8.6849 8.6849 9.1095 9.1095 11.8809 11.8809 11.9403 11.9403 k = 0.2453-0.1416 0.2003 ( 6254 PWs) bands (ev): -39.7996 -39.7996 -4.8899 -4.8899 -0.9729 -0.9729 -0.9176 -0.9176 -0.6653 -0.6653 -0.5729 -0.5729 -0.5227 -0.5227 3.2889 3.2889 4.6979 4.6979 4.8053 4.8053 8.6738 8.6738 9.0339 9.0339 12.0160 12.0160 12.0793 12.0793 k = 0.2547-0.1471 0.2080 ( 6254 PWs) bands (ev): -39.7996 -39.7996 -4.8541 -4.8541 -0.9718 -0.9718 -0.9127 -0.9127 -0.6626 -0.6626 -0.5716 -0.5716 -0.5199 -0.5199 3.1733 3.1733 4.6289 4.6289 4.7349 4.7349 8.6579 8.6579 8.9577 8.9577 12.1525 12.1525 12.2195 12.2195 k = 0.2642-0.1525 0.2157 ( 6242 PWs) bands (ev): -39.7995 -39.7995 -4.8179 -4.8179 -0.9707 -0.9707 -0.9075 -0.9075 -0.6598 -0.6598 -0.5699 -0.5699 -0.5169 -0.5169 3.0592 3.0592 4.5616 4.5616 4.6664 4.6664 8.6358 8.6358 8.8842 8.8842 12.2903 12.2903 12.3608 12.3608 k = 0.2736-0.1580 0.2234 ( 6234 PWs) bands (ev): -39.7995 -39.7995 -4.7813 -4.7813 -0.9695 -0.9695 -0.9021 -0.9021 -0.6571 -0.6571 -0.5678 -0.5678 -0.5138 -0.5138 2.9465 2.9465 4.4962 4.4962 4.5999 4.5999 8.6044 8.6044 8.8180 8.8180 12.4292 12.4292 12.5031 12.5031 k = 0.2830-0.1634 0.2311 ( 6250 PWs) bands (ev): -39.7995 -39.7995 -4.7445 -4.7445 -0.9683 -0.9683 -0.8965 -0.8965 -0.6545 -0.6545 -0.5654 -0.5654 -0.5103 -0.5103 2.8353 2.8353 4.4327 4.4327 4.5355 4.5355 8.5599 8.5599 8.7640 8.7640 12.5695 12.5695 12.6466 12.6466 k = 0.2925-0.1688 0.2388 ( 6242 PWs) bands (ev): -39.7995 -39.7995 -4.7076 -4.7076 -0.9671 -0.9671 -0.8906 -0.8906 -0.6520 -0.6520 -0.5627 -0.5627 -0.5066 -0.5066 2.7259 2.7259 4.3713 4.3713 4.4732 4.4732 8.5019 8.5019 8.7239 8.7239 12.7109 12.7109 12.7911 12.7911 k = 0.3019-0.1743 0.2465 ( 6234 PWs) bands (ev): -39.7995 -39.7995 -4.6707 -4.6707 -0.9659 -0.9659 -0.8844 -0.8844 -0.6496 -0.6496 -0.5595 -0.5595 -0.5025 -0.5025 2.6182 2.6182 4.3120 4.3120 4.4131 4.4131 8.4341 8.4341 8.6946 8.6946 12.8535 12.8535 12.9366 12.9366 k = 0.3113-0.1797 0.2542 ( 6234 PWs) bands (ev): -39.7994 -39.7994 -4.6340 -4.6340 -0.9647 -0.9647 -0.8780 -0.8780 -0.6473 -0.6473 -0.5561 -0.5561 -0.4981 -0.4981 2.5125 2.5125 4.2549 4.2549 4.3553 4.3553 8.3616 8.3616 8.6720 8.6720 12.9973 12.9973 13.0832 13.0832 k = 0.3208-0.1852 0.2619 ( 6230 PWs) bands (ev): -39.7994 -39.7994 -4.5976 -4.5976 -0.9635 -0.9635 -0.8715 -0.8715 -0.6451 -0.6451 -0.5524 -0.5524 -0.4931 -0.4931 2.4088 2.4088 4.2001 4.2001 4.2999 4.2999 8.2877 8.2877 8.6534 8.6534 13.1423 13.1423 13.2308 13.2308 k = 0.3302-0.1906 0.2696 ( 6242 PWs) bands (ev): -39.7994 -39.7994 -4.5617 -4.5617 -0.9624 -0.9624 -0.8647 -0.8647 -0.6431 -0.6431 -0.5486 -0.5486 -0.4877 -0.4877 2.3074 2.3074 4.1477 4.1477 4.2470 4.2470 8.2144 8.2144 8.6371 8.6371 13.2884 13.2884 13.3795 13.3795 k = 0.3396-0.1961 0.2773 ( 6242 PWs) bands (ev): -39.7994 -39.7994 -4.5264 -4.5264 -0.9613 -0.9613 -0.8578 -0.8578 -0.6411 -0.6411 -0.5446 -0.5446 -0.4816 -0.4816 2.2084 2.2084 4.0977 4.0977 4.1965 4.1965 8.1429 8.1429 8.6225 8.6225 13.4357 13.4357 13.5292 13.5292 k = 0.3491-0.2015 0.2850 ( 6242 PWs) bands (ev): -39.7994 -39.7994 -4.4919 -4.4919 -0.9602 -0.9602 -0.8508 -0.8508 -0.6392 -0.6392 -0.5405 -0.5405 -0.4749 -0.4749 2.1121 2.1121 4.0502 4.0502 4.1486 4.1486 8.0740 8.0740 8.6091 8.6091 13.5841 13.5841 13.6800 13.6800 k = 0.3585-0.2070 0.2927 ( 6234 PWs) bands (ev): -39.7994 -39.7994 -4.4583 -4.4583 -0.9592 -0.9592 -0.8437 -0.8437 -0.6374 -0.6374 -0.5365 -0.5365 -0.4674 -0.4674 2.0186 2.0186 4.0053 4.0053 4.1033 4.1033 8.0081 8.0081 8.5967 8.5967 13.7336 13.7336 13.8317 13.8317 k = 0.3679-0.2124 0.3004 ( 6234 PWs) bands (ev): -39.7993 -39.7993 -4.4259 -4.4259 -0.9583 -0.9583 -0.8367 -0.8367 -0.6356 -0.6356 -0.5326 -0.5326 -0.4592 -0.4592 1.9283 1.9283 3.9630 3.9630 4.0607 4.0607 7.9457 7.9457 8.5852 8.5852 13.8841 13.8841 13.9845 13.9845 k = 0.3774-0.2179 0.3081 ( 6234 PWs) bands (ev): -39.7993 -39.7993 -4.3948 -4.3948 -0.9574 -0.9574 -0.8298 -0.8298 -0.6340 -0.6340 -0.5289 -0.5289 -0.4501 -0.4501 1.8414 1.8414 3.9233 3.9233 4.0208 4.0208 7.8870 7.8870 8.5746 8.5746 14.0357 14.0357 14.1383 14.1383 k = 0.3868-0.2233 0.3158 ( 6234 PWs) bands (ev): -39.7993 -39.7993 -4.3651 -4.3651 -0.9566 -0.9566 -0.8230 -0.8230 -0.6324 -0.6324 -0.5254 -0.5254 -0.4403 -0.4403 1.7582 1.7582 3.8864 3.8864 3.9836 3.9836 7.8322 7.8322 8.5647 8.5647 14.1883 14.1883 14.2930 14.2930 k = 0.3962-0.2288 0.3235 ( 6246 PWs) bands (ev): -39.7993 -39.7993 -4.3370 -4.3370 -0.9558 -0.9558 -0.8165 -0.8165 -0.6310 -0.6310 -0.5221 -0.5221 -0.4298 -0.4298 1.6791 1.6791 3.8522 3.8522 3.9493 3.9493 7.7814 7.7814 8.5557 8.5557 14.3417 14.3417 14.4485 14.4485 k = 0.4057-0.2342 0.3312 ( 6246 PWs) bands (ev): -39.7993 -39.7993 -4.3108 -4.3108 -0.9552 -0.9552 -0.8103 -0.8103 -0.6296 -0.6296 -0.5191 -0.5191 -0.4187 -0.4187 1.6045 1.6045 3.8208 3.8208 3.9178 3.9178 7.7348 7.7348 8.5473 8.5473 14.4958 14.4958 14.6048 14.6048 k = 0.4151-0.2397 0.3389 ( 6238 PWs) bands (ev): -39.7993 -39.7993 -4.2865 -4.2865 -0.9546 -0.9546 -0.8045 -0.8045 -0.6283 -0.6283 -0.5164 -0.5164 -0.4073 -0.4073 1.5348 1.5348 3.7923 3.7923 3.8892 3.8892 7.6924 7.6924 8.5398 8.5398 14.6504 14.6504 14.7616 14.7616 k = 0.4245-0.2451 0.3466 ( 6230 PWs) bands (ev): -39.7993 -39.7993 -4.2643 -4.2643 -0.9540 -0.9540 -0.7991 -0.7991 -0.6271 -0.6271 -0.5139 -0.5139 -0.3957 -0.3957 1.4703 1.4703 3.7667 3.7667 3.8635 3.8635 7.6544 7.6544 8.5331 8.5331 14.8053 14.8053 14.9186 14.9186 k = 0.4340-0.2505 0.3543 ( 6222 PWs) bands (ev): -39.7993 -39.7993 -4.2443 -4.2443 -0.9535 -0.9535 -0.7942 -0.7942 -0.6260 -0.6260 -0.5117 -0.5117 -0.3842 -0.3842 1.4117 1.4117 3.7440 3.7440 3.8407 3.8407 7.6207 7.6207 8.5271 8.5271 14.9598 14.9598 15.0754 15.0754 k = 0.4434-0.2560 0.3620 ( 6242 PWs) bands (ev): -39.7993 -39.7993 -4.2267 -4.2267 -0.9531 -0.9531 -0.7899 -0.7899 -0.6250 -0.6250 -0.5099 -0.5099 -0.3731 -0.3731 1.3594 1.3594 3.7243 3.7243 3.8210 3.8210 7.5915 7.5915 8.5219 8.5219 15.1132 15.1132 15.2312 15.2312 k = 0.4528-0.2614 0.3697 ( 6246 PWs) bands (ev): -39.7993 -39.7993 -4.2116 -4.2116 -0.9528 -0.9528 -0.7862 -0.7862 -0.6242 -0.6242 -0.5083 -0.5083 -0.3628 -0.3628 1.3140 1.3140 3.7076 3.7076 3.8042 3.8042 7.5667 7.5667 8.5175 8.5175 15.2643 15.2643 15.3848 15.3848 k = 0.4623-0.2669 0.3774 ( 6262 PWs) bands (ev): -39.7993 -39.7993 -4.1991 -4.1991 -0.9525 -0.9525 -0.7832 -0.7832 -0.6235 -0.6235 -0.5069 -0.5069 -0.3537 -0.3537 1.2759 1.2759 3.6939 3.6939 3.7904 3.7904 7.5463 7.5463 8.5139 8.5139 15.4109 15.4109 15.5339 15.5339 k = 0.4717-0.2723 0.3851 ( 6258 PWs) bands (ev): -39.7993 -39.7993 -4.1893 -4.1893 -0.9523 -0.9523 -0.7807 -0.7807 -0.6229 -0.6229 -0.5059 -0.5059 -0.3461 -0.3461 1.2457 1.2457 3.6832 3.6832 3.7797 3.7797 7.5305 7.5305 8.5111 8.5111 15.5489 15.5489 15.6744 15.6744 k = 0.4811-0.2778 0.3928 ( 6250 PWs) bands (ev): -39.7992 -39.7992 -4.1823 -4.1823 -0.9521 -0.9521 -0.7790 -0.7790 -0.6225 -0.6225 -0.5052 -0.5052 -0.3405 -0.3405 1.2237 1.2237 3.6755 3.6755 3.7721 3.7721 7.5192 7.5192 8.5091 8.5091 15.6704 15.6704 15.7976 15.7976 k = 0.4906-0.2832 0.4005 ( 6250 PWs) bands (ev): -39.7992 -39.7992 -4.1780 -4.1780 -0.9520 -0.9520 -0.7780 -0.7780 -0.6223 -0.6223 -0.5048 -0.5048 -0.3369 -0.3369 1.2104 1.2104 3.6709 3.6709 3.7675 3.7675 7.5124 7.5124 8.5079 8.5079 15.7601 15.7601 15.8877 15.8877 k = 0.5000-0.2887 0.4082 ( 6218 PWs) bands (ev): -39.7992 -39.7992 -4.1766 -4.1766 -0.9520 -0.9520 -0.7776 -0.7776 -0.6222 -0.6222 -0.5046 -0.5046 -0.3357 -0.3357 1.2060 1.2060 3.6694 3.6694 3.7659 3.7659 7.5102 7.5102 8.5075 8.5075 15.7946 15.7946 15.9219 15.9219 k = 0.5000-0.2887 0.4082 ( 6218 PWs) bands (ev): -39.7992 -39.7992 -4.1766 -4.1766 -0.9520 -0.9520 -0.7776 -0.7776 -0.6222 -0.6222 -0.5046 -0.5046 -0.3357 -0.3357 1.2060 1.2060 3.6694 3.6694 3.7659 3.7659 7.5102 7.5102 8.5075 8.5075 15.7946 15.7946 15.9219 15.9219 k = 0.5000-0.2780 0.4158 ( 6234 PWs) bands (ev): -39.7992 -39.7992 -4.1766 -4.1765 -0.9535 -0.9502 -0.7827 -0.7727 -0.6241 -0.6201 -0.5073 -0.5021 -0.3378 -0.3330 1.2042 1.2078 3.6645 3.6705 3.7629 3.7650 7.5153 7.5173 8.5096 8.5135 15.7719 15.7914 15.9047 15.9133 k = 0.5000-0.2673 0.4234 ( 6250 PWs) bands (ev): -39.7992 -39.7992 -4.1766 -4.1764 -0.9548 -0.9482 -0.7880 -0.7680 -0.6257 -0.6177 -0.5102 -0.4999 -0.3394 -0.3297 1.2025 1.2097 3.6559 3.6676 3.7559 3.7603 7.5327 7.5368 8.5198 8.5276 15.7210 15.7505 15.8631 15.8919 k = 0.5000-0.2566 0.4309 ( 6258 PWs) bands (ev): -39.7992 -39.7992 -4.1765 -4.1762 -0.9557 -0.9459 -0.7935 -0.7636 -0.6271 -0.6151 -0.5133 -0.4979 -0.3403 -0.3258 1.2009 1.2117 3.6436 3.6607 3.7452 3.7521 7.5622 7.5682 8.5379 8.5496 15.6338 15.6629 15.8049 15.8666 k = 0.5000-0.2459 0.4385 ( 6258 PWs) bands (ev): -39.7992 -39.7992 -4.1763 -4.1760 -0.9564 -0.9434 -0.7990 -0.7596 -0.6281 -0.6123 -0.5164 -0.4962 -0.3407 -0.3214 1.1994 1.2137 3.6277 3.6495 3.7313 3.7411 7.6034 7.6114 8.5640 8.5795 15.5101 15.5367 15.7302 15.8225 k = 0.5000-0.2352 0.4460 ( 6250 PWs) bands (ev): -39.7992 -39.7992 -4.1761 -4.1757 -0.9569 -0.9406 -0.8046 -0.7558 -0.6289 -0.6094 -0.5197 -0.4948 -0.3405 -0.3164 1.1979 1.2158 3.6081 3.6340 3.7146 3.7278 7.6560 7.6658 8.5977 8.6169 15.3575 15.3827 15.6335 15.7373 k = 0.5000-0.2245 0.4536 ( 6260 PWs) bands (ev): -39.7992 -39.7992 -4.1758 -4.1754 -0.9570 -0.9377 -0.8102 -0.7525 -0.6295 -0.6063 -0.5229 -0.4937 -0.3398 -0.3110 1.1965 1.2179 3.5852 3.6142 3.6957 3.7130 7.7196 7.7310 8.6389 8.6617 15.1838 15.2086 15.5139 15.6108 k = 0.5000-0.2138 0.4612 ( 6254 PWs) bands (ev): -39.7992 -39.7992 -4.1755 -4.1750 -0.9569 -0.9345 -0.8158 -0.7495 -0.6297 -0.6031 -0.5262 -0.4929 -0.3386 -0.3051 1.1952 1.2201 3.5590 3.5903 3.6753 3.6971 7.7935 7.8064 8.6872 8.7136 14.9952 15.0200 15.3757 15.4598 k = 0.5000-0.2031 0.4687 ( 6258 PWs) bands (ev): -39.7992 -39.7992 -4.1752 -4.1746 -0.9566 -0.9312 -0.8214 -0.7470 -0.6298 -0.5998 -0.5294 -0.4923 -0.3370 -0.2989 1.1940 1.2223 3.5300 3.5630 3.6536 3.6804 7.8772 7.8915 8.7423 8.7722 14.7960 14.8210 15.2244 15.2961 k = 0.5000-0.1925 0.4763 ( 6262 PWs) bands (ev): -39.7992 -39.7992 -4.1748 -4.1741 -0.9560 -0.9278 -0.8269 -0.7448 -0.6297 -0.5963 -0.5325 -0.4920 -0.3350 -0.2923 1.1929 1.2245 3.4987 3.5328 3.6312 3.6631 7.9701 7.9857 8.8038 8.8371 14.5892 14.6146 15.0644 15.1256 k = 0.5000-0.1818 0.4838 ( 6256 PWs) bands (ev): -39.7992 -39.7992 -4.1744 -4.1736 -0.9551 -0.9242 -0.8324 -0.7429 -0.6294 -0.5928 -0.5354 -0.4919 -0.3326 -0.2855 1.1918 1.2267 3.4654 3.5004 3.6083 3.6453 8.0717 8.0884 8.8713 8.9080 14.3773 14.4029 14.8988 14.9514 k = 0.5000-0.1711 0.4914 ( 6256 PWs) bands (ev): -39.7992 -39.7992 -4.1740 -4.1731 -0.9541 -0.9205 -0.8378 -0.7414 -0.6291 -0.5893 -0.5382 -0.4921 -0.3299 -0.2785 1.1908 1.2290 3.4309 3.4666 3.5853 3.6271 8.1814 8.1991 8.9444 8.9842 14.1618 14.1878 14.7299 14.7753 k = 0.5000-0.1604 0.4990 ( 6256 PWs) bands (ev): -39.7992 -39.7992 -4.1735 -4.1726 -0.9528 -0.9168 -0.8431 -0.7402 -0.6288 -0.5857 -0.5408 -0.4925 -0.3269 -0.2714 1.1899 1.2312 3.3958 3.4319 3.5623 3.6088 8.2987 8.3173 9.0224 9.0654 13.9441 13.9703 14.5596 14.5989 k = 0.5000-0.1497 0.5065 ( 6248 PWs) bands (ev): -39.7992 -39.7992 -4.1731 -4.1721 -0.9513 -0.9131 -0.8483 -0.7393 -0.6285 -0.5820 -0.5431 -0.4931 -0.3237 -0.2642 1.1890 1.2333 3.3604 3.3970 3.5395 3.5905 8.4230 8.4424 9.1049 9.1510 13.7252 13.7517 14.3892 14.4231 k = 0.5000-0.1390 0.5141 ( 6244 PWs) bands (ev): -39.7992 -39.7992 -4.1726 -4.1716 -0.9496 -0.9094 -0.8535 -0.7385 -0.6283 -0.5784 -0.5452 -0.4938 -0.3203 -0.2571 1.1882 1.2355 3.3254 3.3624 3.5172 3.5723 8.5540 8.5741 9.1911 9.2403 13.5058 13.5325 14.2200 14.2491 k = 0.5000-0.1283 0.5217 ( 6238 PWs) bands (ev): -39.7992 -39.7992 -4.1721 -4.1710 -0.9478 -0.9058 -0.8584 -0.7380 -0.6282 -0.5748 -0.5470 -0.4948 -0.3168 -0.2502 1.1875 1.2376 3.2913 3.3286 3.4957 3.5546 8.6911 8.7119 9.2804 9.3327 13.2866 13.3135 14.0531 14.0777 k = 0.5000-0.1176 0.5292 ( 6238 PWs) bands (ev): -39.7992 -39.7992 -4.1717 -4.1705 -0.9457 -0.9022 -0.8633 -0.7375 -0.6283 -0.5712 -0.5486 -0.4959 -0.3133 -0.2434 1.1868 1.2396 3.2584 3.2960 3.4750 3.5375 8.8340 8.8553 9.3719 9.4273 13.0681 13.0953 13.8896 13.9101 k = 0.5000-0.1069 0.5368 ( 6234 PWs) bands (ev): -39.7992 -39.7992 -4.1712 -4.1700 -0.9435 -0.8988 -0.8681 -0.7372 -0.6285 -0.5677 -0.5499 -0.4971 -0.3098 -0.2369 1.1862 1.2415 3.2271 3.2651 3.4554 3.5211 8.9821 9.0040 9.4648 9.5232 12.8508 12.8782 13.7307 13.7472 k = 0.5000-0.0962 0.5443 ( 6238 PWs) bands (ev): -39.7992 -39.7992 -4.1708 -4.1696 -0.9412 -0.8956 -0.8727 -0.7370 -0.6288 -0.5643 -0.5510 -0.4984 -0.3063 -0.2308 1.1857 1.2432 3.1979 3.2360 3.4371 3.5057 9.1351 9.1575 9.5580 9.6194 12.6351 12.6628 13.5778 13.5903 k = 0.5000-0.0855 0.5519 ( 6242 PWs) bands (ev): -39.7992 -39.7992 -4.1704 -4.1691 -0.9387 -0.8926 -0.8772 -0.7369 -0.6293 -0.5609 -0.5519 -0.4998 -0.3031 -0.2251 1.1852 1.2449 3.1709 3.2093 3.4202 3.4915 9.2924 9.3156 9.6502 9.7145 12.4214 12.4495 13.4321 13.4407 k = 0.5000-0.0748 0.5595 ( 6244 PWs) bands (ev): -39.7992 -39.7992 -4.1700 -4.1687 -0.9362 -0.8898 -0.8815 -0.7368 -0.6298 -0.5578 -0.5526 -0.5013 -0.3000 -0.2199 1.1848 1.2464 3.1465 3.1851 3.4049 3.4785 9.4534 9.4776 9.7403 9.8069 12.2102 12.2387 13.2953 13.3001 k = 0.5000-0.0642 0.5670 ( 6236 PWs) bands (ev): -39.7992 -39.7992 -4.1697 -4.1684 -0.9336 -0.8873 -0.8856 -0.7367 -0.6304 -0.5548 -0.5531 -0.5028 -0.2972 -0.2152 1.1845 1.2477 3.1248 3.1636 3.3914 3.4670 9.6168 9.6430 9.8269 9.8949 12.0020 12.0311 13.1694 13.1703 k = 0.5000-0.0535 0.5746 ( 6244 PWs) bands (ev): -39.7992 -39.7992 -4.1694 -4.1681 -0.9309 -0.8895 -0.8851 -0.7366 -0.6309 -0.5535 -0.5521 -0.5042 -0.2947 -0.2111 1.1842 1.2489 3.1062 3.1451 3.3797 3.4570 9.7794 9.8109 9.9107 9.9763 11.7976 11.8274 13.0536 13.0563 k = 0.5000-0.0428 0.5821 ( 6232 PWs) bands (ev): -39.7992 -39.7992 -4.1692 -4.1678 -0.9282 -0.8932 -0.8833 -0.7366 -0.6315 -0.5538 -0.5497 -0.5056 -0.2926 -0.2078 1.1839 1.2499 3.0907 3.1297 3.3700 3.4487 9.9233 9.9801 10.0057 10.0485 11.5981 11.6291 12.9524 12.9586 k = 0.5000-0.0321 0.5897 ( 6232 PWs) bands (ev): -39.7992 -39.7992 -4.1690 -4.1676 -0.9257 -0.8966 -0.8819 -0.7365 -0.6319 -0.5540 -0.5477 -0.5068 -0.2909 -0.2051 1.1837 1.2506 3.0785 3.1177 3.3624 3.4422 10.0084 10.1089 10.1473 10.1476 11.4060 11.4388 12.8694 12.8788 k = 0.5000-0.0214 0.5973 ( 6244 PWs) bands (ev): -39.7992 -39.7992 -4.1689 -4.1675 -0.9234 -0.8994 -0.8808 -0.7365 -0.6323 -0.5541 -0.5461 -0.5077 -0.2897 -0.2031 1.1836 1.2512 3.0698 3.1089 3.3569 3.4375 10.0578 10.1546 10.3039 10.3074 11.2269 11.2629 12.8076 12.8195 k = 0.5000-0.0107 0.6048 ( 6228 PWs) bands (ev): -39.7992 -39.7992 -4.1688 -4.1674 -0.9218 -0.9014 -0.8802 -0.7365 -0.6325 -0.5542 -0.5452 -0.5083 -0.2889 -0.2020 1.1835 1.2515 3.0645 3.1037 3.3535 3.4346 10.0868 10.1832 10.4411 10.4413 11.0780 11.1193 12.7693 12.7829 k = 0.5000-0.0000 0.6124 ( 6228 PWs) bands (ev): -39.7992 -39.7992 -4.1688 -4.1673 -0.9211 -0.9021 -0.8800 -0.7365 -0.6326 -0.5542 -0.5448 -0.5086 -0.2887 -0.2016 1.1835 1.2517 3.0627 3.1019 3.3524 3.4336 10.0965 10.1930 10.5010 10.5046 11.0107 11.0563 12.7564 12.7705 k = 0.5000-0.0000 0.6124 ( 6228 PWs) bands (ev): -39.7992 -39.7992 -4.1688 -4.1673 -0.9211 -0.9021 -0.8800 -0.7365 -0.6326 -0.5542 -0.5448 -0.5086 -0.2887 -0.2016 1.1835 1.2517 3.0627 3.1019 3.3524 3.4336 10.0965 10.1930 10.5010 10.5046 11.0107 11.0563 12.7564 12.7705 k = 0.4934 0.0114 0.6124 ( 6230 PWs) bands (ev): -39.7992 -39.7992 -4.1691 -4.1677 -0.9215 -0.9019 -0.8800 -0.7365 -0.6325 -0.5547 -0.5446 -0.5085 -0.2890 -0.2020 1.1835 1.2517 3.0603 3.1015 3.3578 3.4386 10.0816 10.1759 10.4698 10.4886 11.0487 11.0916 12.7648 12.7789 k = 0.4868 0.0228 0.6124 ( 6238 PWs) bands (ev): -39.7992 -39.7992 -4.1700 -4.1685 -0.9225 -0.9012 -0.8800 -0.7365 -0.6325 -0.5561 -0.5438 -0.5082 -0.2899 -0.2031 1.1836 1.2516 3.0532 3.0990 3.3745 3.4537 10.0272 10.1119 10.4218 10.4603 11.1411 11.1798 12.7888 12.8025 k = 0.4803 0.0342 0.6124 ( 6238 PWs) bands (ev): -39.7992 -39.7992 -4.1713 -4.1699 -0.9241 -0.9001 -0.8800 -0.7366 -0.6324 -0.5583 -0.5427 -0.5077 -0.2913 -0.2048 1.1833 1.2514 3.0423 3.0931 3.4025 3.4789 9.9289 9.9988 10.3940 10.4458 11.2606 11.2961 12.8262 12.8393 k = 0.4737 0.0456 0.6124 ( 6234 PWs) bands (ev): -39.7992 -39.7992 -4.1731 -4.1717 -0.9261 -0.8990 -0.8799 -0.7366 -0.6322 -0.5609 -0.5414 -0.5071 -0.2930 -0.2069 1.1827 1.2507 3.0288 3.0838 3.4405 3.5130 9.7993 9.8562 10.3853 10.4443 11.3938 11.4275 12.8755 12.8876 k = 0.4671 0.0570 0.6124 ( 6245 PWs) bands (ev): -39.7992 -39.7992 -4.1752 -4.1738 -0.9283 -0.8978 -0.8797 -0.7367 -0.6321 -0.5638 -0.5402 -0.5064 -0.2949 -0.2094 1.1816 1.2497 3.0137 3.0720 3.4869 3.5548 9.6533 9.7007 10.3863 10.4489 11.5354 11.5678 12.9352 12.9460 k = 0.4605 0.0684 0.6124 ( 6236 PWs) bands (ev): -39.7992 -39.7992 -4.1775 -4.1761 -0.9307 -0.8966 -0.8795 -0.7366 -0.6320 -0.5668 -0.5389 -0.5056 -0.2970 -0.2121 1.1800 1.2482 2.9980 3.0588 3.5399 3.6029 9.5005 9.5410 10.3911 10.4554 11.6827 11.7143 13.0039 13.0133 k = 0.4539 0.0798 0.6124 ( 6242 PWs) bands (ev): -39.7992 -39.7992 -4.1800 -4.1786 -0.9331 -0.8957 -0.8791 -0.7366 -0.6319 -0.5699 -0.5378 -0.5047 -0.2992 -0.2150 1.1781 1.2463 2.9823 3.0448 3.5979 3.6558 9.3466 9.3819 10.3970 10.4619 11.8344 11.8655 13.0805 13.0884 k = 0.4474 0.0912 0.6124 ( 6234 PWs) bands (ev): -39.7992 -39.7992 -4.1825 -4.1812 -0.9355 -0.8949 -0.8786 -0.7364 -0.6319 -0.5729 -0.5367 -0.5038 -0.3014 -0.2178 1.1757 1.2441 2.9669 3.0308 3.6593 3.7123 9.1950 9.2264 10.4029 10.4678 11.9897 12.0204 13.1638 13.1706 k = 0.4408 0.1026 0.6124 ( 6235 PWs) bands (ev): -39.7992 -39.7992 -4.1851 -4.1838 -0.9379 -0.8943 -0.8779 -0.7362 -0.6320 -0.5758 -0.5357 -0.5029 -0.3035 -0.2206 1.1731 1.2417 2.9523 3.0172 3.7227 3.7708 9.0484 9.0766 10.4082 10.4728 12.1479 12.1783 13.2525 13.2591 k = 0.4342 0.1140 0.6124 ( 6228 PWs) bands (ev): -39.7992 -39.7992 -4.1877 -4.1864 -0.9401 -0.8939 -0.8772 -0.7360 -0.6321 -0.5786 -0.5348 -0.5020 -0.3056 -0.2234 1.1703 1.2392 2.9387 3.0043 3.7869 3.8301 8.9088 8.9342 10.4127 10.4768 12.3086 12.3389 13.3456 13.3533 k = 0.4276 0.1253 0.6124 ( 6236 PWs) bands (ev): -39.7992 -39.7992 -4.1901 -4.1888 -0.9422 -0.8937 -0.8764 -0.7357 -0.6323 -0.5811 -0.5340 -0.5011 -0.3075 -0.2259 1.1675 1.2365 2.9262 2.9923 3.8503 3.8888 8.7778 8.8008 10.4164 10.4799 12.4714 12.5015 13.4420 13.4522 k = 0.4211 0.1367 0.6124 ( 6237 PWs) bands (ev): -39.7992 -39.7992 -4.1923 -4.1911 -0.9441 -0.8936 -0.8756 -0.7354 -0.6326 -0.5833 -0.5334 -0.5002 -0.3093 -0.2283 1.1647 1.2340 2.9150 2.9815 3.9115 3.9453 8.6572 8.6780 10.4193 10.4822 12.6357 12.6657 13.5407 13.5545 k = 0.4145 0.1481 0.6124 ( 6239 PWs) bands (ev): -39.7992 -39.7992 -4.1944 -4.1932 -0.9459 -0.8936 -0.8749 -0.7351 -0.6330 -0.5853 -0.5328 -0.4994 -0.3108 -0.2304 1.1620 1.2315 2.9051 2.9720 3.9691 3.9982 8.5485 8.5673 10.4216 10.4839 12.8009 12.8309 13.6402 13.6589 k = 0.4079 0.1595 0.6124 ( 6239 PWs) bands (ev): -39.7992 -39.7992 -4.1962 -4.1950 -0.9474 -0.8937 -0.8742 -0.7347 -0.6334 -0.5869 -0.5323 -0.4987 -0.3122 -0.2322 1.1596 1.2293 2.8967 2.9638 4.0216 4.0460 8.4533 8.4702 10.4233 10.4851 12.9662 12.9962 13.7379 13.7632 k = 0.4013 0.1709 0.6124 ( 6235 PWs) bands (ev): -39.7992 -39.7992 -4.1977 -4.1966 -0.9486 -0.8937 -0.8736 -0.7344 -0.6339 -0.5882 -0.5319 -0.4981 -0.3133 -0.2337 1.1576 1.2274 2.8897 2.9570 4.0675 4.0871 8.3730 8.3882 10.4246 10.4859 13.1302 13.1603 13.8289 13.8634 k = 0.3947 0.1823 0.6124 ( 6247 PWs) bands (ev): -39.7993 -39.7992 -4.1990 -4.1978 -0.9496 -0.8938 -0.8731 -0.7342 -0.6343 -0.5892 -0.5316 -0.4976 -0.3142 -0.2349 1.1559 1.2258 2.8842 2.9517 4.1054 4.1203 8.3089 8.3226 10.4254 10.4864 13.2906 13.3208 13.9040 13.9507 k = 0.3882 0.1937 0.6124 ( 6253 PWs) bands (ev): -39.7993 -39.7993 -4.1999 -4.1987 -0.9503 -0.8939 -0.8727 -0.7340 -0.6346 -0.5899 -0.5314 -0.4973 -0.3149 -0.2358 1.1546 1.2247 2.8803 2.9479 4.1342 4.1442 8.2623 8.2748 10.4260 10.4868 13.4423 13.4720 13.9462 14.0031 k = 0.3816 0.2051 0.6124 ( 6251 PWs) bands (ev): -39.7993 -39.7993 -4.2004 -4.1992 -0.9507 -0.8940 -0.8725 -0.7338 -0.6348 -0.5903 -0.5313 -0.4971 -0.3153 -0.2363 1.1538 1.2240 2.8780 2.9456 4.1528 4.1580 8.2340 8.2456 10.4264 10.4869 13.5726 13.5970 13.9449 13.9914 k = 0.3750 0.2165 0.6124 ( 6249 PWs) bands (ev): -39.7993 -39.7993 -4.2006 -4.1994 -0.9509 -0.8940 -0.8724 -0.7338 -0.6348 -0.5904 -0.5313 -0.4970 -0.3154 -0.2365 1.1536 1.2238 2.8772 2.9448 4.1600 4.1617 8.2245 8.2358 10.4265 10.4870 13.6430 13.6437 13.9410 13.9519 k = 0.3750 0.2165 0.6124 ( 6249 PWs) bands (ev): -39.7993 -39.7993 -4.2006 -4.1994 -0.9509 -0.8940 -0.8724 -0.7338 -0.6348 -0.5904 -0.5313 -0.4970 -0.3154 -0.2365 1.1536 1.2238 2.8772 2.9448 4.1600 4.1617 8.2245 8.2358 10.4265 10.4870 13.6430 13.6437 13.9410 13.9519 k = 0.3684 0.2127 0.6016 ( 6243 PWs) bands (ev): -39.7993 -39.7993 -4.2068 -4.2056 -0.9501 -0.8951 -0.8725 -0.7343 -0.6348 -0.5926 -0.5292 -0.4980 -0.3165 -0.2355 1.1522 1.2245 2.8571 2.9266 4.2048 4.2069 8.2556 8.2657 10.6042 10.6698 13.5194 13.5277 13.8143 13.8241 k = 0.3618 0.2089 0.5909 ( 6255 PWs) bands (ev): -39.7993 -39.7993 -4.2141 -4.2129 -0.9494 -0.8976 -0.8714 -0.7352 -0.6347 -0.5949 -0.5272 -0.4991 -0.3190 -0.2359 1.1527 1.2265 2.8436 2.9146 4.2513 4.2538 8.2866 8.2954 10.7785 10.8502 13.4004 13.4184 13.6883 13.6972 k = 0.3553 0.2051 0.5801 ( 6271 PWs) bands (ev): -39.7993 -39.7993 -4.2224 -4.2212 -0.9486 -0.9008 -0.8698 -0.7363 -0.6346 -0.5972 -0.5253 -0.5001 -0.3228 -0.2380 1.1554 1.2304 2.8367 2.9089 4.2996 4.3023 8.3174 8.3249 10.9463 11.0253 13.2876 13.3162 13.5633 13.5713 k = 0.3487 0.2013 0.5694 ( 6271 PWs) bands (ev): -39.7993 -39.7993 -4.2318 -4.2306 -0.9479 -0.9044 -0.8680 -0.7377 -0.6345 -0.5995 -0.5237 -0.5013 -0.3281 -0.2418 1.1608 1.2365 2.8363 2.9093 4.3494 4.3525 8.3481 8.3543 11.1038 11.1913 13.1821 13.2219 13.4391 13.4463 k = 0.3421 0.1975 0.5587 ( 6265 PWs) bands (ev): -39.7993 -39.7993 -4.2425 -4.2413 -0.9473 -0.9081 -0.8664 -0.7394 -0.6343 -0.6018 -0.5223 -0.5024 -0.3351 -0.2474 1.1695 1.2453 2.8422 2.9157 4.4007 4.4041 8.3788 8.3837 11.2466 11.3435 13.0851 13.1363 13.3159 13.3224 k = 0.3355 0.1937 0.5479 ( 6253 PWs) bands (ev): -39.7993 -39.7993 -4.2544 -4.2532 -0.9467 -0.9119 -0.8651 -0.7415 -0.6341 -0.6041 -0.5211 -0.5037 -0.3437 -0.2547 1.1819 1.2575 2.8542 2.9279 4.4535 4.4572 8.4093 8.4128 11.3698 11.4765 12.9974 13.0595 13.1936 13.1994 k = 0.3289 0.1899 0.5372 ( 6255 PWs) bands (ev): -39.7993 -39.7993 -4.2676 -4.2665 -0.9461 -0.9156 -0.8642 -0.7439 -0.6338 -0.6063 -0.5202 -0.5049 -0.3538 -0.2637 1.1983 1.2733 2.8720 2.9457 4.5076 4.5116 8.4397 8.4418 11.4687 11.5843 12.9194 12.9906 13.0724 13.0774 k = 0.3224 0.1861 0.5264 ( 6267 PWs) bands (ev): -39.7993 -39.7993 -4.2822 -4.2810 -0.9456 -0.9193 -0.8637 -0.7466 -0.6335 -0.6085 -0.5197 -0.5063 -0.3653 -0.2743 1.2191 1.2931 2.8955 2.9689 4.5629 4.5671 8.4698 8.4705 11.5400 11.6620 12.8500 12.9272 12.9525 12.9566 k = 0.3158 0.1823 0.5157 ( 6259 PWs) bands (ev): -39.7993 -39.7993 -4.2981 -4.2970 -0.9451 -0.9228 -0.8636 -0.7498 -0.6332 -0.6106 -0.5194 -0.5077 -0.3781 -0.2863 1.2444 1.3171 2.9242 2.9972 4.6193 4.6238 8.4988 8.4996 11.5829 11.7075 12.7851 12.8352 12.8359 12.8669 k = 0.3092 0.1785 0.5049 ( 6259 PWs) bands (ev): -39.7993 -39.7993 -4.3154 -4.3144 -0.9447 -0.9263 -0.8640 -0.7533 -0.6329 -0.6127 -0.5194 -0.5092 -0.3919 -0.2995 1.2745 1.3457 2.9580 3.0304 4.6767 4.6814 8.5264 8.5288 11.5995 11.7225 12.7044 12.7170 12.7370 12.8044 k = 0.3026 0.1747 0.4942 ( 6251 PWs) bands (ev): -39.7993 -39.7993 -4.3341 -4.3331 -0.9444 -0.9297 -0.8649 -0.7573 -0.6325 -0.6148 -0.5197 -0.5109 -0.4063 -0.3136 1.3093 1.3789 2.9966 3.0682 4.7350 4.7400 8.5533 8.5574 11.5942 11.7121 12.5919 12.5990 12.6701 12.7383 k = 0.2961 0.1709 0.4835 ( 6243 PWs) bands (ev): -39.7993 -39.7993 -4.3542 -4.3533 -0.9441 -0.9330 -0.8663 -0.7617 -0.6322 -0.6169 -0.5204 -0.5126 -0.4212 -0.3284 1.3490 1.4167 3.0396 3.1105 4.7940 4.7992 8.5793 8.5851 11.5721 11.6827 12.4762 12.4820 12.6038 12.6673 k = 0.2895 0.1671 0.4727 ( 6243 PWs) bands (ev): -39.7993 -39.7993 -4.3757 -4.3748 -0.9439 -0.9362 -0.8681 -0.7666 -0.6319 -0.6190 -0.5215 -0.5145 -0.4362 -0.3436 1.3936 1.4593 3.0869 3.1569 4.8536 4.8591 8.6040 8.6116 11.5383 11.6405 12.3610 12.3661 12.5333 12.5914 k = 0.2829 0.1633 0.4620 ( 6239 PWs) bands (ev): -39.7993 -39.7993 -4.3985 -4.3976 -0.9437 -0.9393 -0.8705 -0.7720 -0.6317 -0.6211 -0.5229 -0.5166 -0.4509 -0.3589 1.4428 1.5066 3.1382 3.2073 4.9138 4.9194 8.6273 8.6368 11.4969 11.5904 12.2468 12.2514 12.4587 12.5114 k = 0.2763 0.1595 0.4512 ( 6243 PWs) bands (ev): -39.7994 -39.7994 -4.4226 -4.4218 -0.9436 -0.9423 -0.8732 -0.7780 -0.6315 -0.6232 -0.5247 -0.5190 -0.4650 -0.3740 1.4968 1.5585 3.1933 3.2615 4.9743 4.9801 8.6489 8.6603 11.4513 11.5361 12.1338 12.1381 12.3803 12.4282 k = 0.2697 0.1557 0.4405 ( 6249 PWs) bands (ev): -39.7994 -39.7994 -4.4480 -4.4472 -0.9451 -0.9436 -0.8764 -0.7844 -0.6313 -0.6254 -0.5271 -0.5215 -0.4782 -0.3888 1.5554 1.6150 3.2520 3.3193 5.0350 5.0410 8.6684 8.6820 11.4040 11.4805 12.0222 12.0262 12.2991 12.3425 k = 0.2632 0.1519 0.4297 ( 6247 PWs) bands (ev): -39.7994 -39.7994 -4.4745 -4.4738 -0.9479 -0.9436 -0.8800 -0.7913 -0.6313 -0.6278 -0.5302 -0.5243 -0.4899 -0.4030 1.6184 1.6760 3.3141 3.3805 5.0958 5.1020 8.6856 8.7013 11.3570 11.4255 11.9121 11.9158 12.2158 12.2552 k = 0.2566 0.1481 0.4190 ( 6243 PWs) bands (ev): -39.7994 -39.7994 -4.5022 -4.5015 -0.9506 -0.9437 -0.8838 -0.7987 -0.6314 -0.6302 -0.5341 -0.5273 -0.5000 -0.4164 1.6859 1.7414 3.3794 3.4450 5.1565 5.1628 8.7001 8.7181 11.3117 11.3725 11.8036 11.8071 12.1311 12.1667 k = 0.2500 0.1443 0.4082 ( 6259 PWs) bands (ev): -39.7994 -39.7994 -4.5309 -4.5303 -0.9531 -0.9439 -0.8880 -0.8065 -0.6328 -0.6317 -0.5389 -0.5306 -0.5082 -0.4288 1.7576 1.8112 3.4478 3.5125 5.2170 5.2234 8.7117 8.7320 11.2693 11.3226 11.6969 11.7002 12.0456 12.0776 k = 0.2434 0.1405 0.3975 ( 6241 PWs) bands (ev): -39.7994 -39.7994 -4.5605 -4.5599 -0.9556 -0.9441 -0.8924 -0.8148 -0.6356 -0.6321 -0.5443 -0.5341 -0.5145 -0.4403 1.8336 1.8851 3.5192 3.5830 5.2770 5.2836 8.7200 8.7427 11.2305 11.2766 11.5920 11.5951 11.9596 11.9882 k = 0.2368 0.1367 0.3868 ( 6231 PWs) bands (ev): -39.7994 -39.7994 -4.5910 -4.5905 -0.9580 -0.9445 -0.8969 -0.8233 -0.6385 -0.6328 -0.5500 -0.5378 -0.5195 -0.4506 1.9136 1.9632 3.5933 3.6563 5.3366 5.3433 8.7249 8.7499 11.1960 11.2349 11.4891 11.4920 11.8737 11.8989 k = 0.2303 0.1329 0.3760 ( 6227 PWs) bands (ev): -39.7994 -39.7994 -4.6222 -4.6217 -0.9603 -0.9448 -0.9016 -0.8320 -0.6416 -0.6337 -0.5555 -0.5417 -0.5236 -0.4598 1.9975 2.0453 3.6700 3.7322 5.3955 5.4022 8.7260 8.7535 11.1662 11.1977 11.3882 11.3910 11.7883 11.8099 k = 0.2237 0.1291 0.3653 ( 6231 PWs) bands (ev): -39.7995 -39.7995 -4.6540 -4.6536 -0.9625 -0.9453 -0.9063 -0.8408 -0.6448 -0.6350 -0.5604 -0.5456 -0.5271 -0.4680 2.0854 2.1314 3.7491 3.8106 5.4535 5.4603 8.7234 8.7531 11.1411 11.1651 11.2897 11.2922 11.7035 11.7213 k = 0.2171 0.1253 0.3545 ( 6235 PWs) bands (ev): -39.7995 -39.7995 -4.6863 -4.6860 -0.9645 -0.9458 -0.9111 -0.8497 -0.6480 -0.6366 -0.5647 -0.5493 -0.5302 -0.4752 2.1770 2.2213 3.8306 3.8913 5.5105 5.5174 8.7168 8.7488 11.1205 11.1363 11.1940 11.1958 11.6200 11.6334 k = 0.2105 0.1215 0.3438 ( 6235 PWs) bands (ev): -39.7995 -39.7995 -4.7191 -4.7188 -0.9666 -0.9464 -0.9158 -0.8585 -0.6513 -0.6385 -0.5682 -0.5529 -0.5331 -0.4816 2.2723 2.3150 3.9143 3.9743 5.5664 5.5732 8.7063 8.7404 11.0934 11.0955 11.1109 11.1186 11.5382 11.5463 k = 0.2039 0.1177 0.3330 ( 6237 PWs) bands (ev): -39.7995 -39.7995 -4.7521 -4.7518 -0.9685 -0.9470 -0.9204 -0.8671 -0.6546 -0.6408 -0.5711 -0.5561 -0.5358 -0.4872 2.3713 2.4124 4.0000 4.0593 5.6210 5.6278 8.6920 8.7280 11.0049 11.0080 11.0940 11.0949 11.4588 11.4601 k = 0.1974 0.1140 0.3223 ( 6237 PWs) bands (ev): -39.7995 -39.7995 -4.7853 -4.7851 -0.9703 -0.9477 -0.9249 -0.8756 -0.6579 -0.6435 -0.5733 -0.5589 -0.5384 -0.4923 2.4738 2.5133 4.0876 4.1463 5.6741 5.6809 8.6740 8.7118 10.9158 10.9187 11.0736 11.0868 11.3750 11.3831 k = 0.1908 0.1102 0.3116 ( 6227 PWs) bands (ev): -39.7995 -39.7995 -4.8186 -4.8184 -0.9720 -0.9485 -0.9293 -0.8837 -0.6611 -0.6464 -0.5750 -0.5612 -0.5409 -0.4968 2.5797 2.6178 4.1769 4.2350 5.7257 5.7325 8.6524 8.6918 10.8289 10.8317 11.0520 11.0813 11.2914 11.3131 k = 0.1842 0.1064 0.3008 ( 6235 PWs) bands (ev): -39.7996 -39.7996 -4.8518 -4.8516 -0.9737 -0.9493 -0.9335 -0.8915 -0.6642 -0.6496 -0.5763 -0.5631 -0.5433 -0.5009 2.6890 2.7257 4.2678 4.3253 5.7756 5.7823 8.6276 8.6683 10.7444 10.7471 11.0247 11.0765 11.2103 11.2522 k = 0.1776 0.1026 0.2901 ( 6241 PWs) bands (ev): -39.7996 -39.7996 -4.8849 -4.8847 -0.9752 -0.9502 -0.9375 -0.8990 -0.6672 -0.6530 -0.5771 -0.5646 -0.5455 -0.5046 2.8015 2.8369 4.3601 4.4171 5.8238 5.8303 8.5998 8.6416 10.6625 10.6652 10.9867 11.0662 11.1367 11.2043 k = 0.1711 0.0988 0.2793 ( 6233 PWs) bands (ev): -39.7996 -39.7996 -4.9176 -4.9175 -0.9767 -0.9512 -0.9413 -0.9061 -0.6701 -0.6565 -0.5776 -0.5656 -0.5477 -0.5081 2.9173 2.9514 4.4537 4.5102 5.8701 5.8764 8.5692 8.6119 10.5832 10.5858 10.9362 11.0236 11.0962 11.1700 k = 0.1645 0.0950 0.2686 ( 6241 PWs) bands (ev): -39.7996 -39.7996 -4.9500 -4.9499 -0.9781 -0.9522 -0.9449 -0.9127 -0.6729 -0.6602 -0.5778 -0.5663 -0.5497 -0.5113 3.0362 3.0691 4.5483 4.6043 5.9144 5.9206 8.5362 8.5796 10.5065 10.5092 10.8754 10.9513 11.0848 11.1456 k = 0.1579 0.0912 0.2578 ( 6229 PWs) bands (ev): -39.7996 -39.7996 -4.9819 -4.9818 -0.9794 -0.9533 -0.9483 -0.9190 -0.6756 -0.6638 -0.5777 -0.5667 -0.5515 -0.5143 3.1581 3.1899 4.6439 4.6993 5.9567 5.9626 8.5010 8.5448 10.4326 10.4352 10.8085 10.8742 11.0759 11.1252 k = 0.1513 0.0874 0.2471 ( 6225 PWs) bands (ev): -39.7997 -39.7997 -5.0132 -5.0131 -0.9805 -0.9544 -0.9515 -0.9249 -0.6782 -0.6674 -0.5775 -0.5668 -0.5533 -0.5172 3.2829 3.3136 4.7401 4.7951 5.9970 6.0026 8.4638 8.5078 10.3614 10.3640 10.7385 10.7968 11.0633 11.1043 k = 0.1447 0.0836 0.2364 ( 6213 PWs) bands (ev): -39.7997 -39.7997 -5.0439 -5.0438 -0.9816 -0.9555 -0.9545 -0.9303 -0.6807 -0.6709 -0.5770 -0.5667 -0.5549 -0.5199 3.4106 3.4403 4.8368 4.8913 6.0351 6.0405 8.4248 8.4689 10.2929 10.2956 10.6670 10.7201 11.0444 11.0794 k = 0.1382 0.0798 0.2256 ( 6225 PWs) bands (ev): -39.7997 -39.7997 -5.0737 -5.0737 -0.9826 -0.9572 -0.9567 -0.9354 -0.6831 -0.6743 -0.5764 -0.5664 -0.5563 -0.5225 3.5410 3.5697 4.9338 4.9877 6.0712 6.0763 8.3842 8.4281 10.2273 10.2300 10.5951 10.6443 11.0173 11.0478 k = 0.1316 0.0760 0.2149 ( 6229 PWs) bands (ev): -39.7997 -39.7997 -5.1028 -5.1027 -0.9834 -0.9598 -0.9580 -0.9401 -0.6854 -0.6777 -0.5757 -0.5660 -0.5576 -0.5249 3.6741 3.7018 5.0307 5.0841 6.1052 6.1099 8.3421 8.3856 10.1645 10.1673 10.5233 10.5695 10.9804 11.0074 k = 0.1250 0.0722 0.2041 ( 6223 PWs) bands (ev): -39.7997 -39.7997 -5.1308 -5.1308 -0.9842 -0.9622 -0.9592 -0.9445 -0.6876 -0.6808 -0.5748 -0.5654 -0.5588 -0.5273 3.8097 3.8365 5.1273 5.1802 6.1371 6.1414 8.2984 8.3414 10.1045 10.1074 10.4521 10.4959 10.9325 10.9571 k = 0.1184 0.0684 0.1934 ( 6219 PWs) bands (ev): -39.7997 -39.7997 -5.1579 -5.1579 -0.9848 -0.9645 -0.9605 -0.9485 -0.6896 -0.6838 -0.5739 -0.5648 -0.5598 -0.5295 3.9477 3.9736 5.2234 5.2757 6.1670 6.1708 8.2533 8.2954 10.0474 10.0505 10.3816 10.4234 10.8730 10.8958 k = 0.1118 0.0646 0.1826 ( 6227 PWs) bands (ev): -39.7998 -39.7998 -5.1839 -5.1839 -0.9854 -0.9666 -0.9619 -0.9522 -0.6916 -0.6866 -0.5729 -0.5642 -0.5606 -0.5317 4.0879 4.1130 5.3186 5.3702 6.1950 6.1983 8.2065 8.2476 9.9932 9.9964 10.3120 10.3522 10.8021 10.8238 k = 0.1053 0.0608 0.1719 ( 6213 PWs) bands (ev): -39.7998 -39.7998 -5.2088 -5.2087 -0.9858 -0.9685 -0.9632 -0.9556 -0.6935 -0.6893 -0.5719 -0.5635 -0.5613 -0.5338 4.2302 4.2545 5.4125 5.4634 6.2210 6.2238 8.1579 8.1978 9.9419 9.9453 10.2436 10.2824 10.7205 10.7416 k = 0.0987 0.0570 0.1612 ( 6213 PWs) bands (ev): -39.7998 -39.7998 -5.2324 -5.2324 -0.9862 -0.9702 -0.9646 -0.9587 -0.6952 -0.6918 -0.5708 -0.5627 -0.5619 -0.5358 4.3745 4.3980 5.5047 5.5548 6.2453 6.2475 8.1073 8.1457 9.8935 9.8971 10.1765 10.2141 10.6296 10.6505 k = 0.0921 0.0532 0.1504 ( 6209 PWs) bands (ev): -39.7998 -39.7998 -5.2548 -5.2548 -0.9865 -0.9719 -0.9660 -0.9615 -0.6969 -0.6940 -0.5698 -0.5623 -0.5620 -0.5377 4.5204 4.5432 5.5949 5.6441 6.2679 6.2696 8.0543 8.0909 9.8480 9.8518 10.1110 10.1473 10.5313 10.5524 k = 0.0855 0.0494 0.1397 ( 6211 PWs) bands (ev): -39.7998 -39.7998 -5.2758 -5.2758 -0.9866 -0.9734 -0.9674 -0.9640 -0.6984 -0.6961 -0.5687 -0.5625 -0.5613 -0.5395 4.6679 4.6899 5.6825 5.7306 6.2889 6.2900 7.9985 8.0330 9.8054 9.8095 10.0472 10.0824 10.4278 10.4495 k = 0.0789 0.0456 0.1289 ( 6215 PWs) bands (ev): -39.7998 -39.7998 -5.2955 -5.2955 -0.9867 -0.9748 -0.9689 -0.9662 -0.6999 -0.6981 -0.5676 -0.5627 -0.5606 -0.5413 4.8165 4.8378 5.7670 5.8138 6.3086 6.3091 7.9394 7.9715 9.7656 9.7700 9.9855 10.0194 10.3216 10.3440 k = 0.0724 0.0418 0.1182 ( 6215 PWs) bands (ev): -39.7998 -39.7998 -5.3138 -5.3138 -0.9867 -0.9760 -0.9705 -0.9681 -0.7012 -0.6998 -0.5666 -0.5626 -0.5600 -0.5430 4.9660 4.9865 5.8479 5.8932 6.3271 6.3271 7.8764 7.9058 9.7286 9.7335 9.9262 9.9586 10.2151 10.2383 k = 0.0658 0.0380 0.1074 ( 6225 PWs) bands (ev): -39.7999 -39.7999 -5.3306 -5.3306 -0.9866 -0.9771 -0.9720 -0.9698 -0.7024 -0.7014 -0.5657 -0.5625 -0.5594 -0.5446 5.1159 5.1356 5.9245 5.9679 6.3441 6.3447 7.8090 7.8353 9.6943 9.6997 9.8697 9.9003 10.1108 10.1349 k = 0.0592 0.0342 0.0967 ( 6241 PWs) bands (ev): -39.7999 -39.7999 -5.3459 -5.3459 -0.9864 -0.9781 -0.9735 -0.9713 -0.7035 -0.7028 -0.5648 -0.5621 -0.5588 -0.5462 5.2658 5.2846 5.9962 6.0374 6.3605 6.3615 7.7365 7.7596 9.6627 9.6687 9.8165 9.8449 10.0112 10.0358 k = 0.0526 0.0304 0.0859 ( 6233 PWs) bands (ev): -39.7999 -39.7999 -5.3597 -5.3597 -0.9861 -0.9790 -0.9750 -0.9727 -0.7045 -0.7040 -0.5640 -0.5617 -0.5584 -0.5477 5.4147 5.4326 6.0625 6.1008 6.3768 6.3780 7.6585 7.6782 9.6334 9.6401 9.7673 9.7928 9.9187 9.9431 k = 0.0461 0.0266 0.0752 ( 6243 PWs) bands (ev): -39.7999 -39.7999 -5.3720 -5.3720 -0.9857 -0.9797 -0.9763 -0.9740 -0.7054 -0.7051 -0.5633 -0.5611 -0.5580 -0.5492 5.5618 5.5786 6.1228 6.1577 6.3932 6.3943 7.5747 7.5909 9.6062 9.6136 9.7228 9.7444 9.8354 9.8586 k = 0.0395 0.0228 0.0645 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.3826 -5.3826 -0.9853 -0.9803 -0.9774 -0.9752 -0.7062 -0.7060 -0.5626 -0.5605 -0.5577 -0.5506 5.7053 5.7208 6.1772 6.2079 6.4100 6.4108 7.4853 7.4980 9.5807 9.5885 9.6837 9.7004 9.7634 9.7839 k = 0.0329 0.0190 0.0537 ( 6225 PWs) bands (ev): -39.7999 -39.7999 -5.3917 -5.3917 -0.9848 -0.9808 -0.9785 -0.9764 -0.7069 -0.7067 -0.5619 -0.5599 -0.5574 -0.5519 5.8424 5.8561 6.2270 6.2525 6.4271 6.4273 7.3907 7.4000 9.5567 9.5642 9.6509 9.6618 9.7043 9.7203 k = 0.0263 0.0152 0.0430 ( 6217 PWs) bands (ev): -39.7999 -39.7999 -5.3991 -5.3991 -0.9843 -0.9812 -0.9793 -0.9775 -0.7074 -0.7073 -0.5611 -0.5593 -0.5573 -0.5531 5.9680 5.9790 6.2755 6.2947 6.4433 6.4439 7.2926 7.2988 9.5342 9.5401 9.6247 9.6304 9.6583 9.6685 k = 0.0197 0.0114 0.0322 ( 6213 PWs) bands (ev): -39.7999 -39.7999 -5.4049 -5.4049 -0.9836 -0.9814 -0.9800 -0.9785 -0.7078 -0.7078 -0.5603 -0.5588 -0.5572 -0.5544 6.0727 6.0797 6.3295 6.3412 6.4579 6.4590 7.1940 7.1975 9.5139 9.5172 9.6052 9.6074 9.6242 9.6292 k = 0.0132 0.0076 0.0215 ( 6217 PWs) bands (ev): -39.7999 -39.7999 -5.4091 -5.4091 -0.9829 -0.9815 -0.9806 -0.9795 -0.7081 -0.7081 -0.5595 -0.5583 -0.5573 -0.5555 6.1449 6.1475 6.3935 6.3982 6.4699 6.4710 7.1013 7.1028 9.4972 9.4984 9.5918 9.5923 9.6004 9.6020 k = 0.0066 0.0038 0.0107 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.4116 -5.4116 -0.9822 -0.9815 -0.9811 -0.9805 -0.7083 -0.7083 -0.5586 -0.5579 -0.5574 -0.5566 6.1825 6.1828 6.4543 6.4552 6.4779 6.4786 7.0283 7.0286 9.4861 9.4863 9.5839 9.5840 9.5862 9.5864 k = 0.0000 0.0000 0.0000 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.4124 -5.4124 -0.9814 -0.9814 -0.9814 -0.9814 -0.7084 -0.7084 -0.5576 -0.5576 -0.5576 -0.5576 6.1935 6.1935 6.4809 6.4809 6.4809 6.4809 6.9987 6.9987 9.4821 9.4821 9.5813 9.5813 9.5813 9.5813 k = 0.0000 0.0000 0.0000 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.4124 -5.4124 -0.9814 -0.9814 -0.9814 -0.9814 -0.7084 -0.7084 -0.5576 -0.5576 -0.5576 -0.5576 6.1935 6.1935 6.4809 6.4809 6.4809 6.4809 6.9987 6.9987 9.4821 9.4821 9.5813 9.5813 9.5813 9.5813 k = 0.0109 0.0063 0.0044 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.4115 -5.4115 -0.9822 -0.9813 -0.9813 -0.9804 -0.7083 -0.7083 -0.5586 -0.5577 -0.5577 -0.5565 6.1823 6.1823 6.4536 6.4536 6.4784 6.4792 7.0290 7.0290 9.4863 9.4863 9.5845 9.5845 9.5859 9.5859 k = 0.0217 0.0126 0.0089 ( 6210 PWs) bands (ev): -39.7999 -39.7999 -5.4090 -5.4090 -0.9830 -0.9811 -0.9811 -0.9795 -0.7081 -0.7081 -0.5595 -0.5578 -0.5578 -0.5554 6.1438 6.1438 6.3940 6.3940 6.4718 6.4734 7.1032 7.1032 9.4985 9.4985 9.5940 9.5940 9.5997 9.5997 k = 0.0326 0.0188 0.0133 ( 6210 PWs) bands (ev): -39.7999 -39.7999 -5.4047 -5.4047 -0.9838 -0.9807 -0.9807 -0.9785 -0.7078 -0.7078 -0.5604 -0.5581 -0.5581 -0.5542 6.0676 6.0676 6.3375 6.3375 6.4613 6.4637 7.1958 7.1958 9.5182 9.5182 9.6097 9.6097 9.6233 9.6233 k = 0.0435 0.0251 0.0177 ( 6219 PWs) bands (ev): -39.7999 -39.7999 -5.3988 -5.3988 -0.9845 -0.9802 -0.9802 -0.9774 -0.7073 -0.7073 -0.5611 -0.5584 -0.5584 -0.5529 5.9556 5.9556 6.2965 6.2965 6.4469 6.4500 7.2927 7.2927 9.5443 9.5443 9.6312 9.6312 9.6578 9.6578 k = 0.0543 0.0314 0.0222 ( 6219 PWs) bands (ev): -39.7999 -39.7999 -5.3912 -5.3912 -0.9851 -0.9795 -0.9795 -0.9763 -0.7067 -0.7067 -0.5618 -0.5589 -0.5589 -0.5516 5.8208 5.8208 6.2652 6.2652 6.4289 6.4328 7.3869 7.3869 9.5755 9.5755 9.6582 9.6583 9.7040 9.7040 k = 0.0652 0.0377 0.0266 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.3819 -5.3819 -0.9856 -0.9787 -0.9787 -0.9752 -0.7060 -0.7060 -0.5624 -0.5594 -0.5594 -0.5502 5.6734 5.6734 6.2372 6.2372 6.4076 6.4122 7.4748 7.4748 9.6110 9.6110 9.6904 9.6906 9.7624 9.7624 k = 0.0761 0.0439 0.0311 ( 6228 PWs) bands (ev): -39.7999 -39.7999 -5.3710 -5.3710 -0.9861 -0.9777 -0.9777 -0.9741 -0.7052 -0.7052 -0.5628 -0.5600 -0.5600 -0.5487 5.5185 5.5185 6.2095 6.2095 6.3832 6.3885 7.5548 7.5548 9.6500 9.6500 9.7272 9.7275 9.8330 9.8330 k = 0.0870 0.0502 0.0355 ( 6225 PWs) bands (ev): -39.7999 -39.7999 -5.3585 -5.3585 -0.9865 -0.9765 -0.9765 -0.9729 -0.7042 -0.7042 -0.5632 -0.5607 -0.5607 -0.5473 5.3591 5.3591 6.1809 6.1809 6.3562 6.3621 7.6260 7.6260 9.6921 9.6921 9.7680 9.7684 9.9152 9.9152 k = 0.0978 0.0565 0.0399 ( 6231 PWs) bands (ev): -39.7999 -39.7999 -5.3445 -5.3445 -0.9869 -0.9751 -0.9751 -0.9718 -0.7030 -0.7030 -0.5634 -0.5615 -0.5615 -0.5457 5.1969 5.1969 6.1509 6.1509 6.3267 6.3332 7.6882 7.6882 9.7368 9.7368 9.8122 9.8128 10.0081 10.0081 k = 0.1087 0.0628 0.0444 ( 6225 PWs) bands (ev): -39.7999 -39.7999 -5.3288 -5.3288 -0.9872 -0.9736 -0.9736 -0.9706 -0.7017 -0.7017 -0.5635 -0.5623 -0.5623 -0.5442 5.0328 5.0328 6.1195 6.1195 6.2953 6.3023 7.7415 7.7415 9.7838 9.7838 9.8592 9.8600 10.1105 10.1105 k = 0.1196 0.0690 0.0488 ( 6225 PWs) bands (ev): -39.7998 -39.7998 -5.3117 -5.3117 -0.9874 -0.9719 -0.9719 -0.9695 -0.7003 -0.7003 -0.5635 -0.5631 -0.5631 -0.5425 4.8678 4.8678 6.0868 6.0868 6.2621 6.2696 7.7864 7.7864 9.8326 9.8326 9.9082 9.9092 10.2213 10.2213 k = 0.1304 0.0753 0.0532 ( 6222 PWs) bands (ev): -39.7998 -39.7998 -5.2931 -5.2931 -0.9876 -0.9699 -0.9699 -0.9684 -0.6987 -0.6987 -0.5640 -0.5640 -0.5634 -0.5409 4.7024 4.7024 6.0529 6.0529 6.2275 6.2355 7.8237 7.8237 9.8825 9.8825 9.9585 9.9598 10.3390 10.3390 k = 0.1413 0.0816 0.0577 ( 6228 PWs) bands (ev): -39.7998 -39.7998 -5.2731 -5.2731 -0.9877 -0.9677 -0.9677 -0.9673 -0.6970 -0.6970 -0.5648 -0.5648 -0.5631 -0.5392 4.5370 4.5370 6.0181 6.0181 6.1919 6.2002 7.8541 7.8541 9.9329 9.9329 10.0094 10.0108 10.4626 10.4626 k = 0.1522 0.0879 0.0621 ( 6222 PWs) bands (ev): -39.7998 -39.7998 -5.2517 -5.2517 -0.9877 -0.9663 -0.9653 -0.9653 -0.6952 -0.6952 -0.5657 -0.5657 -0.5627 -0.5375 4.3721 4.3721 5.9825 5.9825 6.1554 6.1641 7.8784 7.8784 9.9830 9.9830 10.0599 10.0617 10.5906 10.5906 k = 0.1630 0.0941 0.0666 ( 6216 PWs) bands (ev): -39.7998 -39.7998 -5.2291 -5.2291 -0.9877 -0.9653 -0.9626 -0.9626 -0.6932 -0.6932 -0.5665 -0.5665 -0.5621 -0.5358 4.2079 4.2079 5.9464 5.9464 6.1183 6.1273 7.8974 7.8974 10.0322 10.0322 10.1094 10.1114 10.7221 10.7221 k = 0.1739 0.1004 0.0710 ( 6228 PWs) bands (ev): -39.7998 -39.7998 -5.2052 -5.2052 -0.9877 -0.9644 -0.9596 -0.9596 -0.6911 -0.6911 -0.5672 -0.5672 -0.5614 -0.5341 4.0448 4.0448 5.9100 5.9100 6.0809 6.0902 7.9118 7.9118 10.0797 10.0797 10.1570 10.1592 10.8559 10.8559 k = 0.1848 0.1067 0.0754 ( 6210 PWs) bands (ev): -39.7997 -39.7997 -5.1801 -5.1801 -0.9876 -0.9635 -0.9563 -0.9563 -0.6889 -0.6889 -0.5679 -0.5679 -0.5606 -0.5323 3.8831 3.8831 5.8734 5.8734 6.0435 6.0529 7.9222 7.9222 10.1248 10.1248 10.2020 10.2044 10.9910 10.9910 k = 0.1957 0.1130 0.0799 ( 6222 PWs) bands (ev): -39.7997 -39.7997 -5.1540 -5.1540 -0.9875 -0.9628 -0.9527 -0.9527 -0.6866 -0.6866 -0.5684 -0.5684 -0.5596 -0.5306 3.7229 3.7229 5.8369 5.8369 6.0061 6.0157 7.9291 7.9291 10.1668 10.1668 10.2436 10.2462 11.1267 11.1267 k = 0.2065 0.1192 0.0843 ( 6222 PWs) bands (ev): -39.7997 -39.7997 -5.1268 -5.1268 -0.9873 -0.9621 -0.9487 -0.9487 -0.6842 -0.6842 -0.5687 -0.5687 -0.5585 -0.5288 3.5644 3.5644 5.8007 5.8007 5.9689 5.9787 7.9332 7.9332 10.2050 10.2050 10.2811 10.2839 11.2622 11.2622 k = 0.2174 0.1255 0.0887 ( 6228 PWs) bands (ev): -39.7997 -39.7997 -5.0988 -5.0988 -0.9871 -0.9615 -0.9444 -0.9444 -0.6817 -0.6817 -0.5688 -0.5688 -0.5572 -0.5271 3.4080 3.4080 5.7648 5.7648 5.9322 5.9421 7.9348 7.9348 10.2390 10.2390 10.3141 10.3170 11.3966 11.3966 k = 0.2283 0.1318 0.0932 ( 6228 PWs) bands (ev): -39.7997 -39.7997 -5.0699 -5.0699 -0.9869 -0.9609 -0.9397 -0.9397 -0.6793 -0.6793 -0.5687 -0.5687 -0.5558 -0.5253 3.2537 3.2537 5.7294 5.7294 5.8961 5.9061 7.9343 7.9343 10.2682 10.2682 10.3422 10.3451 11.5293 11.5293 k = 0.2391 0.1381 0.0976 ( 6228 PWs) bands (ev): -39.7997 -39.7997 -5.0403 -5.0403 -0.9866 -0.9605 -0.9346 -0.9346 -0.6768 -0.6768 -0.5682 -0.5682 -0.5543 -0.5236 3.1018 3.1018 5.6947 5.6947 5.8607 5.8707 7.9321 7.9321 10.2925 10.2925 10.3650 10.3679 11.6598 11.6598 k = 0.2500 0.1443 0.1021 ( 6225 PWs) bands (ev): -39.7997 -39.7997 -5.0101 -5.0101 -0.9863 -0.9602 -0.9291 -0.9291 -0.6743 -0.6743 -0.5672 -0.5672 -0.5526 -0.5219 2.9525 2.9525 5.6608 5.6608 5.8262 5.8361 7.9285 7.9285 10.3117 10.3117 10.3825 10.3854 11.7873 11.7873 k = 0.2609 0.1506 0.1065 ( 6228 PWs) bands (ev): -39.7996 -39.7996 -4.9795 -4.9795 -0.9860 -0.9599 -0.9231 -0.9231 -0.6720 -0.6720 -0.5658 -0.5658 -0.5509 -0.5202 2.8058 2.8058 5.6277 5.6277 5.7925 5.8024 7.9237 7.9237 10.3258 10.3258 10.3947 10.3975 11.9113 11.9113 k = 0.2717 0.1569 0.1109 ( 6234 PWs) bands (ev): -39.7996 -39.7996 -4.9485 -4.9485 -0.9856 -0.9598 -0.9167 -0.9167 -0.6697 -0.6697 -0.5638 -0.5638 -0.5490 -0.5186 2.6621 2.6621 5.5956 5.5956 5.7600 5.7697 7.9179 7.9179 10.3351 10.3351 10.4020 10.4047 12.0313 12.0313 k = 0.2826 0.1632 0.1154 ( 6240 PWs) bands (ev): -39.7996 -39.7996 -4.9173 -4.9173 -0.9852 -0.9598 -0.9099 -0.9099 -0.6676 -0.6676 -0.5611 -0.5611 -0.5470 -0.5170 2.5214 2.5214 5.5646 5.5646 5.7285 5.7380 7.9114 7.9114 10.3398 10.3398 10.4046 10.4071 12.1467 12.1467 k = 0.2935 0.1694 0.1198 ( 6228 PWs) bands (ev): -39.7996 -39.7996 -4.8861 -4.8861 -0.9848 -0.9598 -0.9027 -0.9027 -0.6657 -0.6657 -0.5576 -0.5576 -0.5449 -0.5154 2.3839 2.3839 5.5347 5.5347 5.6982 5.7076 7.9044 7.9044 10.3403 10.3403 10.4031 10.4054 12.2570 12.2570 k = 0.3043 0.1757 0.1242 ( 6216 PWs) bands (ev): -39.7996 -39.7996 -4.8549 -4.8549 -0.9844 -0.9600 -0.8951 -0.8951 -0.6640 -0.6640 -0.5532 -0.5532 -0.5428 -0.5140 2.2500 2.2500 5.5060 5.5060 5.6692 5.6783 7.8969 7.8969 10.3372 10.3372 10.3978 10.3999 12.3619 12.3619 k = 0.3152 0.1820 0.1287 ( 6228 PWs) bands (ev): -39.7996 -39.7996 -4.8240 -4.8240 -0.9839 -0.9602 -0.8871 -0.8871 -0.6626 -0.6626 -0.5479 -0.5479 -0.5406 -0.5126 2.1196 2.1196 5.4786 5.4786 5.6415 5.6503 7.8892 7.8892 10.3309 10.3309 10.3895 10.3914 12.4608 12.4608 k = 0.3261 0.1883 0.1331 ( 6225 PWs) bands (ev): -39.7995 -39.7995 -4.7935 -4.7935 -0.9834 -0.9605 -0.8788 -0.8788 -0.6614 -0.6614 -0.5415 -0.5415 -0.5384 -0.5113 1.9931 1.9931 5.4525 5.4525 5.6151 5.6237 7.8814 7.8814 10.3220 10.3220 10.3786 10.3803 12.5536 12.5536 k = 0.3370 0.1945 0.1376 ( 6237 PWs) bands (ev): -39.7995 -39.7995 -4.7636 -4.7636 -0.9829 -0.9609 -0.8703 -0.8703 -0.6605 -0.6605 -0.5361 -0.5340 -0.5340 -0.5101 1.8707 1.8707 5.4277 5.4277 5.5902 5.5984 7.8736 7.8736 10.3110 10.3110 10.3657 10.3672 12.6398 12.6398 k = 0.3478 0.2008 0.1420 ( 6243 PWs) bands (ev): -39.7995 -39.7995 -4.7345 -4.7345 -0.9824 -0.9614 -0.8617 -0.8617 -0.6599 -0.6599 -0.5338 -0.5252 -0.5252 -0.5090 1.7526 1.7526 5.4044 5.4044 5.5668 5.5746 7.8658 7.8658 10.2985 10.2985 10.3514 10.3527 12.7194 12.7194 k = 0.3587 0.2071 0.1464 ( 6225 PWs) bands (ev): -39.7995 -39.7995 -4.7063 -4.7063 -0.9818 -0.9619 -0.8530 -0.8530 -0.6595 -0.6595 -0.5315 -0.5153 -0.5153 -0.5080 1.6390 1.6390 5.3825 5.3825 5.5449 5.5523 7.8583 7.8583 10.2849 10.2849 10.3361 10.3372 12.7923 12.7923 k = 0.3696 0.2134 0.1509 ( 6225 PWs) bands (ev): -39.7995 -39.7995 -4.6792 -4.6792 -0.9812 -0.9625 -0.8443 -0.8443 -0.6592 -0.6592 -0.5293 -0.5071 -0.5041 -0.5041 1.5303 1.5303 5.3622 5.3622 5.5245 5.5314 7.8510 7.8510 10.2706 10.2706 10.3204 10.3213 12.8586 12.8586 k = 0.3804 0.2196 0.1553 ( 6234 PWs) bands (ev): -39.7995 -39.7995 -4.6534 -4.6534 -0.9806 -0.9632 -0.8359 -0.8359 -0.6592 -0.6592 -0.5270 -0.5063 -0.4916 -0.4916 1.4269 1.4269 5.3433 5.3433 5.5056 5.5121 7.8440 7.8440 10.2562 10.2562 10.3045 10.3053 12.9183 12.9183 k = 0.3913 0.2259 0.1597 ( 6228 PWs) bands (ev): -39.7995 -39.7995 -4.6291 -4.6291 -0.9800 -0.9639 -0.8277 -0.8277 -0.6593 -0.6593 -0.5248 -0.5057 -0.4781 -0.4781 1.3290 1.3290 5.3260 5.3260 5.4884 5.4944 7.8375 7.8375 10.2419 10.2419 10.2889 10.2896 12.9716 12.9716 k = 0.4022 0.2322 0.1642 ( 6234 PWs) bands (ev): -39.7994 -39.7994 -4.6065 -4.6065 -0.9793 -0.9647 -0.8200 -0.8200 -0.6595 -0.6595 -0.5227 -0.5052 -0.4634 -0.4634 1.2372 1.2372 5.3103 5.3103 5.4728 5.4783 7.8314 7.8314 10.2281 10.2281 10.2740 10.2745 13.0187 13.0187 k = 0.4130 0.2385 0.1686 ( 6231 PWs) bands (ev): -39.7994 -39.7994 -4.5858 -4.5858 -0.9786 -0.9654 -0.8127 -0.8127 -0.6597 -0.6597 -0.5206 -0.5049 -0.4481 -0.4481 1.1519 1.1519 5.2962 5.2962 5.4588 5.4637 7.8258 7.8258 10.2150 10.2150 10.2599 10.2603 13.0600 13.0600 k = 0.4239 0.2447 0.1731 ( 6225 PWs) bands (ev): -39.7994 -39.7994 -4.5670 -4.5670 -0.9779 -0.9663 -0.8062 -0.8062 -0.6601 -0.6601 -0.5186 -0.5047 -0.4322 -0.4322 1.0737 1.0737 5.2837 5.2837 5.4464 5.4508 7.8208 7.8208 10.2030 10.2030 10.2469 10.2472 13.0956 13.0956 k = 0.4348 0.2510 0.1775 ( 6234 PWs) bands (ev): -39.7994 -39.7994 -4.5504 -4.5504 -0.9772 -0.9671 -0.8003 -0.8003 -0.6604 -0.6604 -0.5167 -0.5047 -0.4163 -0.4163 1.0034 1.0034 5.2728 5.2728 5.4358 5.4395 7.8164 7.8164 10.1921 10.1921 10.2353 10.2355 13.1259 13.1259 k = 0.4457 0.2573 0.1819 ( 6234 PWs) bands (ev): -39.7994 -39.7994 -4.5361 -4.5361 -0.9764 -0.9680 -0.7953 -0.7953 -0.6607 -0.6607 -0.5149 -0.5048 -0.4010 -0.4010 0.9416 0.9416 5.2636 5.2636 5.4268 5.4299 7.8126 7.8126 10.1827 10.1827 10.2252 10.2254 13.1510 13.1510 k = 0.4565 0.2636 0.1864 ( 6240 PWs) bands (ev): -39.7994 -39.7994 -4.5242 -4.5242 -0.9756 -0.9688 -0.7911 -0.7911 -0.6610 -0.6610 -0.5132 -0.5051 -0.3870 -0.3870 0.8893 0.8893 5.2560 5.2560 5.4194 5.4220 7.8094 7.8094 10.1747 10.1747 10.2167 10.2168 13.1713 13.1713 k = 0.4674 0.2698 0.1908 ( 6248 PWs) bands (ev): -39.7994 -39.7994 -4.5149 -4.5149 -0.9748 -0.9697 -0.7878 -0.7878 -0.6613 -0.6613 -0.5117 -0.5056 -0.3749 -0.3749 0.8474 0.8474 5.2501 5.2501 5.4138 5.4157 7.8069 7.8069 10.1684 10.1684 10.2100 10.2101 13.1869 13.1869 k = 0.4783 0.2761 0.1952 ( 6248 PWs) bands (ev): -39.7994 -39.7994 -4.5082 -4.5082 -0.9740 -0.9706 -0.7854 -0.7854 -0.6615 -0.6615 -0.5103 -0.5062 -0.3656 -0.3656 0.8167 0.8167 5.2459 5.2459 5.4099 5.4112 7.8052 7.8052 10.1639 10.1639 10.2052 10.2052 13.1979 13.1979 k = 0.4891 0.2824 0.1997 ( 6248 PWs) bands (ev): -39.7994 -39.7994 -4.5041 -4.5041 -0.9732 -0.9714 -0.7839 -0.7839 -0.6616 -0.6616 -0.5090 -0.5070 -0.3597 -0.3597 0.7979 0.7979 5.2434 5.2434 5.4077 5.4083 7.8041 7.8041 10.1611 10.1611 10.2023 10.2023 13.2044 13.2044 k = 0.5000 0.2887 0.2041 ( 6230 PWs) bands (ev): -39.7994 -39.7994 -4.5027 -4.5027 -0.9723 -0.9723 -0.7835 -0.7835 -0.6616 -0.6616 -0.5079 -0.5079 -0.3577 -0.3577 0.7915 0.7915 5.2425 5.2425 5.4071 5.4071 7.8037 7.8037 10.1602 10.1602 10.2013 10.2013 13.2066 13.2066 k = 0.5000 0.2887 0.2041 ( 6230 PWs) bands (ev): -39.7994 -39.7994 -4.5027 -4.5027 -0.9723 -0.9723 -0.7835 -0.7835 -0.6616 -0.6616 -0.5079 -0.5079 -0.3577 -0.3577 0.7915 0.7915 5.2425 5.2425 5.4071 5.4071 7.8037 7.8037 10.1602 10.1602 10.2013 10.2013 13.2066 13.2066 k = 0.5038 0.2777 0.2103 ( 6242 PWs) bands (ev): -39.7994 -39.7994 -4.5022 -4.5022 -0.9722 -0.9722 -0.7866 -0.7804 -0.6619 -0.6612 -0.5080 -0.5080 -0.3602 -0.3549 0.7917 0.7932 5.2342 5.2387 5.4006 5.4007 7.8102 7.8150 10.1619 10.1625 10.2035 10.2036 13.2114 13.2123 k = 0.5076 0.2668 0.2165 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.5007 -4.5006 -0.9720 -0.9720 -0.7898 -0.7775 -0.6619 -0.6606 -0.5082 -0.5081 -0.3626 -0.3520 0.7936 0.7965 5.2127 5.2220 5.3823 5.3829 7.8340 7.8433 10.1653 10.1667 10.2125 10.2129 13.2266 13.2283 k = 0.5114 0.2559 0.2227 ( 6245 PWs) bands (ev): -39.7994 -39.7994 -4.4982 -4.4980 -0.9716 -0.9715 -0.7932 -0.7748 -0.6617 -0.6598 -0.5085 -0.5084 -0.3648 -0.3489 0.7972 0.8017 5.1762 5.1906 5.3556 5.3573 7.8734 7.8868 10.1665 10.1687 10.2326 10.2335 13.2514 13.2539 k = 0.5152 0.2449 0.2289 ( 6249 PWs) bands (ev): -39.7994 -39.7994 -4.4946 -4.4944 -0.9711 -0.9709 -0.7966 -0.7722 -0.6612 -0.6589 -0.5089 -0.5087 -0.3668 -0.3457 0.8026 0.8085 5.1234 5.1424 5.3247 5.3275 7.9258 7.9429 10.1655 10.1682 10.2650 10.2661 13.2849 13.2883 k = 0.5189 0.2340 0.2351 ( 6249 PWs) bands (ev): -39.7994 -39.7994 -4.4901 -4.4898 -0.9704 -0.9701 -0.8000 -0.7697 -0.6605 -0.6578 -0.5094 -0.5091 -0.3685 -0.3424 0.8095 0.8171 5.0547 5.0773 5.2926 5.2958 7.9883 8.0085 10.1643 10.1671 10.3084 10.3097 13.3255 13.3297 k = 0.5227 0.2231 0.2412 ( 6251 PWs) bands (ev): -39.7994 -39.7994 -4.4845 -4.4843 -0.9696 -0.9690 -0.8035 -0.7674 -0.6595 -0.6566 -0.5101 -0.5095 -0.3699 -0.3391 0.8182 0.8274 4.9723 4.9976 5.2596 5.2628 8.0577 8.0803 10.1649 10.1677 10.3618 10.3632 13.3714 13.3762 k = 0.5265 0.2121 0.2474 ( 6254 PWs) bands (ev): -39.7994 -39.7994 -4.4781 -4.4778 -0.9687 -0.9678 -0.8070 -0.7653 -0.6582 -0.6553 -0.5109 -0.5099 -0.3711 -0.3356 0.8283 0.8393 4.8790 4.9064 5.2254 5.2281 8.1306 8.1550 10.1695 10.1717 10.4246 10.4262 13.4196 13.4251 k = 0.5303 0.2012 0.2536 ( 6245 PWs) bands (ev): -39.7994 -39.7994 -4.4707 -4.4703 -0.9677 -0.9664 -0.8105 -0.7634 -0.6566 -0.6540 -0.5118 -0.5103 -0.3721 -0.3320 0.8400 0.8528 4.7776 4.8067 5.1894 5.1915 8.2039 8.2295 10.1799 10.1810 10.4963 10.4980 13.4669 13.4727 k = 0.5341 0.1903 0.2598 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.4625 -4.4621 -0.9667 -0.9648 -0.8140 -0.7616 -0.6548 -0.6525 -0.5127 -0.5107 -0.3727 -0.3284 0.8531 0.8678 4.6701 4.7007 5.1514 5.1529 8.2747 8.3008 10.1975 10.1981 10.5765 10.5782 13.5084 13.5144 k = 0.5379 0.1793 0.2660 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.4534 -4.4530 -0.9655 -0.9629 -0.8175 -0.7599 -0.6527 -0.6511 -0.5137 -0.5111 -0.3731 -0.3247 0.8674 0.8842 4.5585 4.5905 5.1115 5.1124 8.3403 8.3662 10.2229 10.2259 10.6647 10.6665 13.5383 13.5441 k = 0.5417 0.1684 0.2722 ( 6244 PWs) bands (ev): -39.7994 -39.7994 -4.4436 -4.4431 -0.9643 -0.9609 -0.8209 -0.7584 -0.6504 -0.6496 -0.5148 -0.5114 -0.3731 -0.3209 0.8831 0.9020 4.4442 4.4775 5.0696 5.0700 8.3985 8.4235 10.2586 10.2647 10.7606 10.7624 13.5498 13.5552 k = 0.5455 0.1575 0.2784 ( 6252 PWs) bands (ev): -39.7994 -39.7994 -4.4331 -4.4325 -0.9631 -0.9587 -0.8244 -0.7569 -0.6482 -0.6478 -0.5159 -0.5117 -0.3729 -0.3171 0.8998 0.9210 4.3284 4.3630 5.0261 5.0262 8.4477 8.4712 10.3054 10.3154 10.8637 10.8655 13.5368 13.5418 k = 0.5492 0.1465 0.2845 ( 6255 PWs) bands (ev): -39.7994 -39.7994 -4.4219 -4.4213 -0.9618 -0.9562 -0.8277 -0.7556 -0.6467 -0.6451 -0.5170 -0.5118 -0.3724 -0.3132 0.9174 0.9411 4.2121 4.2482 4.9808 4.9813 8.4869 8.5084 10.3637 10.3783 10.9737 10.9754 13.4965 13.5016 k = 0.5530 0.1356 0.2907 ( 6254 PWs) bands (ev): -39.7994 -39.7994 -4.4101 -4.4095 -0.9606 -0.9536 -0.8310 -0.7543 -0.6453 -0.6421 -0.5180 -0.5119 -0.3715 -0.3092 0.9359 0.9621 4.0964 4.1339 4.9345 4.9354 8.5158 8.5350 10.4328 10.4529 11.0902 11.0918 13.4307 13.4369 k = 0.5568 0.1247 0.2969 ( 6256 PWs) bands (ev): -39.7994 -39.7994 -4.3978 -4.3971 -0.9593 -0.9507 -0.8342 -0.7531 -0.6440 -0.6390 -0.5191 -0.5118 -0.3704 -0.3050 0.9550 0.9839 3.9818 4.0211 4.8874 4.8887 8.5348 8.5515 10.5116 10.5376 11.2129 11.2144 13.3454 13.3538 k = 0.5606 0.1137 0.3031 ( 6252 PWs) bands (ev): -39.7993 -39.7993 -4.3851 -4.3844 -0.9581 -0.9477 -0.8374 -0.7519 -0.6427 -0.6357 -0.5201 -0.5116 -0.3689 -0.3008 0.9745 1.0063 3.8693 3.9103 4.8399 4.8414 8.5447 8.5588 10.5980 10.6307 11.3414 11.3428 13.2475 13.2593 k = 0.5644 0.1028 0.3093 ( 6251 PWs) bands (ev): -39.7993 -39.7993 -4.3721 -4.3713 -0.9569 -0.9445 -0.8405 -0.7507 -0.6415 -0.6324 -0.5210 -0.5113 -0.3671 -0.2965 0.9943 1.0291 3.7595 3.8024 4.7921 4.7939 8.5467 8.5582 10.6894 10.7293 11.4754 11.4766 13.1437 13.1599 k = 0.5682 0.0919 0.3155 ( 6248 PWs) bands (ev): -39.7993 -39.7993 -4.3587 -4.3579 -0.9558 -0.9411 -0.8435 -0.7495 -0.6404 -0.6290 -0.5218 -0.5109 -0.3650 -0.2921 1.0140 1.0520 3.6530 3.6980 4.7444 4.7464 8.5420 8.5511 10.7826 10.8304 11.6147 11.6156 13.0399 13.0614 k = 0.5720 0.0809 0.3217 ( 6258 PWs) bands (ev): -39.7993 -39.7993 -4.3452 -4.3444 -0.9547 -0.9376 -0.8464 -0.7484 -0.6394 -0.6256 -0.5226 -0.5103 -0.3625 -0.2875 1.0335 1.0747 3.5506 3.5978 4.6969 4.6991 8.5318 8.5386 10.8736 10.9299 11.7589 11.7594 12.9414 12.9691 k = 0.5758 0.0700 0.3278 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.3317 -4.3308 -0.9537 -0.9340 -0.8493 -0.7472 -0.6385 -0.6222 -0.5233 -0.5096 -0.3597 -0.2828 1.0523 1.0970 3.4529 3.5024 4.6499 4.6523 8.5173 8.5219 10.9579 11.0231 11.9078 11.9078 12.8539 12.8884 k = 0.5795 0.0590 0.3340 ( 6256 PWs) bands (ev): -39.7993 -39.7993 -4.3181 -4.3172 -0.9528 -0.9303 -0.8520 -0.7460 -0.6378 -0.6188 -0.5239 -0.5087 -0.3566 -0.2781 1.0703 1.1184 3.3606 3.4125 4.6036 4.6061 8.4994 8.5021 11.0299 11.1040 12.0603 12.0610 12.7836 12.8247 k = 0.5833 0.0481 0.3402 ( 6246 PWs) bands (ev): -39.7993 -39.7993 -4.3048 -4.3038 -0.9521 -0.9265 -0.8547 -0.7447 -0.6371 -0.6155 -0.5244 -0.5078 -0.3531 -0.2732 1.0871 1.1387 3.2743 3.3287 4.5583 4.5608 8.4790 8.4800 11.0840 11.1661 12.2166 12.2181 12.7373 12.7840 k = 0.5871 0.0372 0.3464 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2916 -4.2906 -0.9514 -0.9226 -0.8572 -0.7435 -0.6365 -0.6124 -0.5249 -0.5068 -0.3494 -0.2683 1.1024 1.1575 3.1947 3.2517 4.5139 4.5166 8.4562 8.4569 11.1150 11.2029 12.3759 12.3789 12.7214 12.7712 k = 0.5909 0.0262 0.3526 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2789 -4.2778 -0.9508 -0.9187 -0.8597 -0.7422 -0.6361 -0.6094 -0.5253 -0.5057 -0.3454 -0.2634 1.1158 1.1744 3.1225 3.1821 4.4708 4.4735 8.4315 8.4337 11.1197 11.2104 12.5369 12.5428 12.7409 12.7892 k = 0.5947 0.0153 0.3588 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2666 -4.2655 -0.9504 -0.9149 -0.8620 -0.7409 -0.6357 -0.6065 -0.5257 -0.5046 -0.3412 -0.2586 1.1273 1.1891 3.0584 3.1204 4.4291 4.4318 8.4063 8.4098 11.0981 11.1884 12.6947 12.7084 12.7995 12.8384 k = 0.5985 0.0044 0.3649 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2550 -4.2539 -0.9500 -0.9111 -0.8643 -0.7397 -0.6354 -0.6038 -0.5261 -0.5035 -0.3369 -0.2539 1.1365 1.2012 3.0029 3.0671 4.3889 4.3916 8.3810 8.3858 11.0533 11.1407 12.8312 12.8691 12.9107 12.9212 k = 0.6023-0.0066 0.3711 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2441 -4.2429 -0.9498 -0.9074 -0.8663 -0.7385 -0.6352 -0.6013 -0.5265 -0.5024 -0.3326 -0.2495 1.1435 1.2108 2.9566 3.0227 4.3504 4.3530 8.3559 8.3619 10.9896 11.0729 12.9473 12.9931 13.0632 13.0661 k = 0.6061-0.0175 0.3773 ( 6247 PWs) bands (ev): -39.7993 -39.7993 -4.2340 -4.2329 -0.9498 -0.9040 -0.8683 -0.7374 -0.6351 -0.5990 -0.5270 -0.5013 -0.3284 -0.2455 1.1483 1.2176 2.9197 2.9874 4.3136 4.3161 8.3314 8.3384 10.9118 10.9906 13.0679 13.1061 13.2314 13.2329 k = 0.6098-0.0284 0.3835 ( 6247 PWs) bands (ev): -39.7993 -39.7993 -4.2249 -4.2238 -0.9498 -0.9008 -0.8699 -0.7364 -0.6350 -0.5969 -0.5276 -0.5002 -0.3245 -0.2419 1.1511 1.2219 2.8925 2.9612 4.2788 4.2811 8.3077 8.3157 10.8240 10.8983 13.1949 13.2247 13.4006 13.4011 k = 0.6136-0.0394 0.3897 ( 6250 PWs) bands (ev): -39.7993 -39.7993 -4.2169 -4.2157 -0.9499 -0.8981 -0.8713 -0.7355 -0.6349 -0.5950 -0.5283 -0.4993 -0.3210 -0.2391 1.1524 1.2240 2.8750 2.9441 4.2459 4.2481 8.2850 8.2939 10.7294 10.7997 13.3234 13.3449 13.5640 13.5669 k = 0.6174-0.0503 0.3959 ( 6253 PWs) bands (ev): -39.7993 -39.7993 -4.2101 -4.2089 -0.9501 -0.8960 -0.8722 -0.7347 -0.6349 -0.5933 -0.5292 -0.4984 -0.3183 -0.2371 1.1528 1.2245 2.8669 2.9360 4.2151 4.2172 8.2635 8.2733 10.6305 10.6971 13.4467 13.4600 13.7163 13.7221 k = 0.6212-0.0612 0.4021 ( 6251 PWs) bands (ev): -39.7993 -39.7993 -4.2046 -4.2035 -0.9505 -0.8946 -0.8726 -0.7341 -0.6348 -0.5917 -0.5301 -0.4976 -0.3163 -0.2362 1.1529 1.2242 2.8678 2.9364 4.1864 4.1883 8.2433 8.2538 10.5291 10.5924 13.5566 13.5621 13.8465 13.8555 k = 0.6250-0.0722 0.4082 ( 6249 PWs) bands (ev): -39.7993 -39.7993 -4.2006 -4.1994 -0.9509 -0.8940 -0.8724 -0.7338 -0.6348 -0.5904 -0.5313 -0.4970 -0.3154 -0.2365 1.1536 1.2238 2.8772 2.9448 4.1600 4.1617 8.2245 8.2358 10.4265 10.4870 13.6430 13.6437 13.9410 13.9519 k = 0.6250-0.0722 0.4082 ( 6249 PWs) bands (ev): -39.7993 -39.7993 -4.2006 -4.1994 -0.9509 -0.8940 -0.8724 -0.7338 -0.6348 -0.5904 -0.5313 -0.4970 -0.3154 -0.2365 1.1536 1.2238 2.8772 2.9448 4.1600 4.1617 8.2245 8.2358 10.4265 10.4870 13.6430 13.6437 13.9410 13.9519 k = 0.6184-0.0684 0.4190 ( 6251 PWs) bands (ev): -39.7993 -39.7993 -4.2004 -4.1992 -0.9507 -0.8940 -0.8725 -0.7338 -0.6348 -0.5903 -0.5313 -0.4971 -0.3153 -0.2363 1.1538 1.2240 2.8780 2.9456 4.1528 4.1580 8.2340 8.2456 10.4264 10.4869 13.5726 13.5970 13.9449 13.9914 k = 0.6118-0.0646 0.4297 ( 6253 PWs) bands (ev): -39.7993 -39.7993 -4.1999 -4.1987 -0.9503 -0.8939 -0.8727 -0.7340 -0.6346 -0.5899 -0.5314 -0.4973 -0.3149 -0.2358 1.1546 1.2247 2.8803 2.9479 4.1342 4.1442 8.2623 8.2748 10.4260 10.4868 13.4423 13.4720 13.9462 14.0031 k = 0.6053-0.0608 0.4405 ( 6247 PWs) bands (ev): -39.7993 -39.7992 -4.1990 -4.1978 -0.9496 -0.8938 -0.8731 -0.7342 -0.6343 -0.5892 -0.5316 -0.4976 -0.3142 -0.2349 1.1559 1.2258 2.8842 2.9517 4.1054 4.1203 8.3089 8.3226 10.4254 10.4864 13.2906 13.3208 13.9040 13.9507 k = 0.5987-0.0570 0.4512 ( 6235 PWs) bands (ev): -39.7992 -39.7992 -4.1977 -4.1966 -0.9486 -0.8937 -0.8736 -0.7344 -0.6339 -0.5882 -0.5319 -0.4981 -0.3133 -0.2337 1.1576 1.2274 2.8897 2.9570 4.0675 4.0871 8.3730 8.3882 10.4246 10.4859 13.1302 13.1603 13.8289 13.8634 k = 0.5921-0.0532 0.4620 ( 6239 PWs) bands (ev): -39.7992 -39.7992 -4.1962 -4.1950 -0.9474 -0.8937 -0.8742 -0.7347 -0.6334 -0.5869 -0.5323 -0.4987 -0.3122 -0.2322 1.1596 1.2293 2.8967 2.9638 4.0216 4.0460 8.4533 8.4702 10.4233 10.4851 12.9662 12.9962 13.7379 13.7632 k = 0.5855-0.0494 0.4727 ( 6239 PWs) bands (ev): -39.7992 -39.7992 -4.1944 -4.1932 -0.9459 -0.8936 -0.8749 -0.7351 -0.6330 -0.5853 -0.5328 -0.4994 -0.3108 -0.2304 1.1620 1.2315 2.9051 2.9720 3.9691 3.9982 8.5485 8.5673 10.4216 10.4839 12.8009 12.8309 13.6402 13.6589 k = 0.5789-0.0456 0.4835 ( 6237 PWs) bands (ev): -39.7992 -39.7992 -4.1923 -4.1911 -0.9441 -0.8936 -0.8756 -0.7354 -0.6326 -0.5833 -0.5334 -0.5002 -0.3093 -0.2283 1.1647 1.2340 2.9150 2.9815 3.9115 3.9453 8.6572 8.6780 10.4193 10.4822 12.6357 12.6657 13.5407 13.5545 k = 0.5724-0.0418 0.4942 ( 6236 PWs) bands (ev): -39.7992 -39.7992 -4.1901 -4.1888 -0.9422 -0.8937 -0.8764 -0.7357 -0.6323 -0.5811 -0.5340 -0.5011 -0.3075 -0.2259 1.1675 1.2365 2.9262 2.9923 3.8503 3.8888 8.7778 8.8008 10.4164 10.4799 12.4714 12.5015 13.4420 13.4522 k = 0.5658-0.0380 0.5049 ( 6228 PWs) bands (ev): -39.7992 -39.7992 -4.1877 -4.1864 -0.9401 -0.8939 -0.8772 -0.7360 -0.6321 -0.5786 -0.5348 -0.5020 -0.3056 -0.2234 1.1703 1.2392 2.9387 3.0043 3.7869 3.8301 8.9088 8.9342 10.4127 10.4768 12.3086 12.3389 13.3456 13.3533 k = 0.5592-0.0342 0.5157 ( 6235 PWs) bands (ev): -39.7992 -39.7992 -4.1851 -4.1838 -0.9379 -0.8943 -0.8779 -0.7362 -0.6320 -0.5758 -0.5357 -0.5029 -0.3035 -0.2206 1.1731 1.2417 2.9523 3.0172 3.7227 3.7708 9.0484 9.0766 10.4082 10.4728 12.1479 12.1783 13.2525 13.2591 k = 0.5526-0.0304 0.5264 ( 6234 PWs) bands (ev): -39.7992 -39.7992 -4.1825 -4.1812 -0.9355 -0.8949 -0.8786 -0.7364 -0.6319 -0.5729 -0.5367 -0.5038 -0.3014 -0.2178 1.1757 1.2441 2.9669 3.0308 3.6593 3.7123 9.1950 9.2264 10.4029 10.4678 11.9897 12.0204 13.1638 13.1706 k = 0.5461-0.0266 0.5372 ( 6242 PWs) bands (ev): -39.7992 -39.7992 -4.1800 -4.1786 -0.9331 -0.8957 -0.8791 -0.7366 -0.6319 -0.5699 -0.5378 -0.5047 -0.2992 -0.2150 1.1781 1.2463 2.9823 3.0448 3.5979 3.6558 9.3466 9.3819 10.3970 10.4619 11.8344 11.8655 13.0805 13.0884 k = 0.5395-0.0228 0.5479 ( 6236 PWs) bands (ev): -39.7992 -39.7992 -4.1775 -4.1761 -0.9307 -0.8966 -0.8795 -0.7366 -0.6320 -0.5668 -0.5389 -0.5056 -0.2970 -0.2121 1.1800 1.2482 2.9980 3.0588 3.5399 3.6029 9.5005 9.5410 10.3911 10.4554 11.6827 11.7143 13.0039 13.0133 k = 0.5329-0.0190 0.5587 ( 6245 PWs) bands (ev): -39.7992 -39.7992 -4.1752 -4.1738 -0.9283 -0.8978 -0.8797 -0.7367 -0.6321 -0.5638 -0.5402 -0.5064 -0.2949 -0.2094 1.1816 1.2497 3.0137 3.0720 3.4869 3.5548 9.6533 9.7007 10.3863 10.4489 11.5354 11.5678 12.9352 12.9460 k = 0.5263-0.0152 0.5694 ( 6234 PWs) bands (ev): -39.7992 -39.7992 -4.1731 -4.1717 -0.9261 -0.8990 -0.8799 -0.7366 -0.6322 -0.5609 -0.5414 -0.5071 -0.2930 -0.2069 1.1827 1.2507 3.0288 3.0838 3.4405 3.5130 9.7993 9.8562 10.3853 10.4443 11.3938 11.4275 12.8755 12.8876 k = 0.5197-0.0114 0.5801 ( 6238 PWs) bands (ev): -39.7992 -39.7992 -4.1713 -4.1699 -0.9241 -0.9001 -0.8800 -0.7366 -0.6324 -0.5583 -0.5427 -0.5077 -0.2913 -0.2048 1.1833 1.2514 3.0423 3.0931 3.4025 3.4789 9.9289 9.9988 10.3940 10.4458 11.2606 11.2961 12.8262 12.8393 k = 0.5132-0.0076 0.5909 ( 6238 PWs) bands (ev): -39.7992 -39.7992 -4.1700 -4.1685 -0.9225 -0.9012 -0.8800 -0.7365 -0.6325 -0.5561 -0.5438 -0.5082 -0.2899 -0.2031 1.1836 1.2516 3.0532 3.0990 3.3745 3.4537 10.0272 10.1119 10.4218 10.4603 11.1411 11.1798 12.7888 12.8025 k = 0.5066-0.0038 0.6016 ( 6230 PWs) bands (ev): -39.7992 -39.7992 -4.1691 -4.1677 -0.9215 -0.9019 -0.8800 -0.7365 -0.6325 -0.5547 -0.5446 -0.5085 -0.2890 -0.2020 1.1835 1.2517 3.0603 3.1015 3.3578 3.4386 10.0816 10.1759 10.4698 10.4886 11.0487 11.0916 12.7648 12.7789 k = 0.5000-0.0000 0.6124 ( 6228 PWs) bands (ev): -39.7992 -39.7992 -4.1688 -4.1673 -0.9211 -0.9021 -0.8800 -0.7365 -0.6326 -0.5542 -0.5448 -0.5086 -0.2887 -0.2016 1.1835 1.2517 3.0627 3.1019 3.3524 3.4336 10.0965 10.1930 10.5010 10.5046 11.0107 11.0563 12.7564 12.7705 k = 0.5000-0.0000 0.6124 ( 6228 PWs) bands (ev): -39.7992 -39.7992 -4.1688 -4.1673 -0.9211 -0.9021 -0.8800 -0.7365 -0.6326 -0.5542 -0.5448 -0.5086 -0.2887 -0.2016 1.1835 1.2517 3.0627 3.1019 3.3524 3.4336 10.0965 10.1930 10.5010 10.5046 11.0107 11.0563 12.7564 12.7705 k = 0.5000 0.0076 0.6016 ( 6230 PWs) bands (ev): -39.7992 -39.7992 -4.1694 -4.1680 -0.9212 -0.9024 -0.8798 -0.7365 -0.6326 -0.5551 -0.5441 -0.5086 -0.2891 -0.2020 1.1837 1.2519 3.0569 3.0998 3.3614 3.4421 10.0821 10.1763 10.5028 10.5224 11.0165 11.0612 12.7609 12.7755 k = 0.5000 0.0152 0.5909 ( 6242 PWs) bands (ev): -39.7992 -39.7992 -4.1713 -4.1699 -0.9214 -0.9032 -0.8792 -0.7366 -0.6327 -0.5573 -0.5423 -0.5086 -0.2905 -0.2034 1.1842 1.2526 3.0426 3.0934 3.3868 3.4660 10.0435 10.1327 10.5193 10.5522 11.0347 11.0768 12.7745 12.7905 k = 0.5000 0.0228 0.5801 ( 6238 PWs) bands (ev): -39.7992 -39.7992 -4.1744 -4.1730 -0.9218 -0.9044 -0.8783 -0.7368 -0.6328 -0.5602 -0.5403 -0.5087 -0.2926 -0.2056 1.1849 1.2537 3.0256 3.0839 3.4250 3.5021 9.9896 10.0736 10.5408 10.5803 11.0669 11.1050 12.7969 12.8148 k = 0.5000 0.0304 0.5694 ( 6234 PWs) bands (ev): -39.7992 -39.7992 -4.1787 -4.1773 -0.9223 -0.9061 -0.8772 -0.7371 -0.6330 -0.5633 -0.5383 -0.5089 -0.2955 -0.2086 1.1855 1.2546 3.0098 3.0741 3.4728 3.5473 9.9273 10.0065 10.5576 10.5993 11.1142 11.1481 12.8278 12.8480 k = 0.5000 0.0380 0.5587 ( 6234 PWs) bands (ev): -39.7992 -39.7992 -4.1842 -4.1829 -0.9230 -0.9080 -0.8759 -0.7375 -0.6332 -0.5667 -0.5363 -0.5090 -0.2991 -0.2123 1.1858 1.2552 2.9978 3.0666 3.5273 3.5992 9.8607 9.9359 10.5653 10.6066 11.1753 11.2068 12.8666 12.8892 k = 0.5000 0.0456 0.5479 ( 6236 PWs) bands (ev): -39.7992 -39.7992 -4.1909 -4.1895 -0.9239 -0.9102 -0.8744 -0.7380 -0.6334 -0.5703 -0.5345 -0.5093 -0.3032 -0.2166 1.1854 1.2549 2.9913 3.0635 3.5870 3.6562 9.7920 9.8638 10.5628 10.6032 11.2478 11.2800 12.9126 12.9375 k = 0.5000 0.0532 0.5372 ( 6230 PWs) bands (ev): -39.7992 -39.7992 -4.1986 -4.1972 -0.9249 -0.9125 -0.8728 -0.7385 -0.6337 -0.5740 -0.5327 -0.5095 -0.3078 -0.2214 1.1840 1.2532 2.9915 3.0659 3.6506 3.7172 9.7228 9.7915 10.5514 10.5909 11.3294 11.3649 12.9648 12.9920 k = 0.5000 0.0608 0.5264 ( 6230 PWs) bands (ev): -39.7992 -39.7992 -4.2073 -4.2059 -0.9260 -0.9150 -0.8711 -0.7391 -0.6340 -0.5779 -0.5312 -0.5098 -0.3128 -0.2266 1.1813 1.2499 2.9992 3.0749 3.7172 3.7814 9.6537 9.7199 10.5332 10.5720 11.4182 11.4583 13.0222 13.0515 k = 0.5000 0.0684 0.5157 ( 6236 PWs) bands (ev): -39.7993 -39.7993 -4.2169 -4.2156 -0.9273 -0.9177 -0.8693 -0.7398 -0.6343 -0.5818 -0.5297 -0.5102 -0.3179 -0.2321 1.1770 1.2446 3.0150 3.0911 3.7863 3.8482 9.5854 9.6491 10.5099 10.5482 11.5124 11.5577 13.0835 13.1146 k = 0.5000 0.0760 0.5049 ( 6232 PWs) bands (ev): -39.7993 -39.7993 -4.2273 -4.2261 -0.9287 -0.9204 -0.8674 -0.7406 -0.6347 -0.5858 -0.5284 -0.5106 -0.3232 -0.2378 1.1708 1.2370 3.0390 3.1150 3.8574 3.9170 9.5181 9.5797 10.4832 10.5211 11.6102 11.6610 13.1465 13.1795 k = 0.5000 0.0836 0.4942 ( 6228 PWs) bands (ev): -39.7993 -39.7993 -4.2385 -4.2373 -0.9303 -0.9232 -0.8654 -0.7414 -0.6351 -0.5899 -0.5272 -0.5110 -0.3284 -0.2436 1.1627 1.2269 3.0716 3.1467 3.9299 3.9873 9.4521 9.5116 10.4543 10.4918 11.7099 11.7664 13.2080 13.2429 k = 0.5000 0.0912 0.4835 ( 6230 PWs) bands (ev): -39.7993 -39.7993 -4.2504 -4.2492 -0.9319 -0.9260 -0.8633 -0.7423 -0.6355 -0.5940 -0.5261 -0.5115 -0.3336 -0.2493 1.1526 1.2145 3.1125 3.1863 4.0035 4.0589 9.3873 9.4448 10.4241 10.4612 11.8093 11.8721 13.2618 13.2989 k = 0.5000 0.0988 0.4727 ( 6236 PWs) bands (ev): -39.7993 -39.7993 -4.2628 -4.2617 -0.9337 -0.9288 -0.8612 -0.7432 -0.6360 -0.5982 -0.5251 -0.5120 -0.3386 -0.2551 1.1405 1.1998 3.1617 3.2337 4.0779 4.1313 9.3238 9.3795 10.3934 10.4301 11.9055 11.9754 13.2944 13.3355 k = 0.5000 0.1064 0.4620 ( 6236 PWs) bands (ev): -39.7993 -39.7993 -4.2758 -4.2746 -0.9357 -0.9317 -0.8589 -0.7441 -0.6365 -0.6024 -0.5242 -0.5125 -0.3433 -0.2607 1.1265 1.1830 3.2188 3.2887 4.1528 4.2042 9.2616 9.3154 10.3628 10.3990 11.9944 12.0722 13.2823 13.3302 k = 0.5000 0.1140 0.4512 ( 6238 PWs) bands (ev): -39.7993 -39.7993 -4.2890 -4.2880 -0.9377 -0.9345 -0.8566 -0.7451 -0.6371 -0.6066 -0.5233 -0.5131 -0.3477 -0.2663 1.1110 1.1644 3.2834 3.3509 4.2278 4.2773 9.2004 9.2525 10.3329 10.3685 12.0689 12.1552 13.2134 13.2699 k = 0.5000 0.1215 0.4405 ( 6236 PWs) bands (ev): -39.7993 -39.7993 -4.3026 -4.3016 -0.9397 -0.9373 -0.8541 -0.7461 -0.6377 -0.6107 -0.5224 -0.5135 -0.3518 -0.2717 1.0939 1.1442 3.3551 3.4201 4.3026 4.3502 9.1402 9.1906 10.3040 10.3390 12.1179 12.2110 13.1197 13.1834 k = 0.5000 0.1291 0.4297 ( 6238 PWs) bands (ev): -39.7993 -39.7993 -4.3163 -4.3154 -0.9419 -0.9400 -0.8516 -0.7471 -0.6384 -0.6149 -0.5216 -0.5140 -0.3555 -0.2769 1.0757 1.1227 3.4333 3.4957 4.3769 4.4227 9.0808 9.1293 10.2766 10.3108 12.1262 12.2195 13.0497 13.1139 k = 0.5000 0.1367 0.4190 ( 6250 PWs) bands (ev): -39.7993 -39.7993 -4.3302 -4.3292 -0.9441 -0.9427 -0.8489 -0.7481 -0.6392 -0.6190 -0.5208 -0.5143 -0.3589 -0.2819 1.0566 1.1004 3.5175 3.5774 4.4504 4.4944 9.0217 9.0685 10.2510 10.2844 12.0822 12.1652 13.0342 13.0883 k = 0.5000 0.1443 0.4082 ( 6246 PWs) bands (ev): -39.7993 -39.7993 -4.3440 -4.3431 -0.9463 -0.9453 -0.8462 -0.7491 -0.6401 -0.6230 -0.5200 -0.5146 -0.3619 -0.2868 1.0368 1.0775 3.6073 3.6646 4.5229 4.5651 8.9627 9.0078 10.2274 10.2600 11.9890 12.0558 13.0717 13.1100 k = 0.5000 0.1519 0.3975 ( 6256 PWs) bands (ev): -39.7993 -39.7993 -4.3577 -4.3568 -0.9485 -0.9477 -0.8433 -0.7501 -0.6411 -0.6269 -0.5192 -0.5148 -0.3645 -0.2915 1.0167 1.0542 3.7020 3.7568 4.5940 4.6343 8.9035 8.9469 10.2062 10.2377 11.8617 11.9133 13.1422 13.1662 k = 0.5000 0.1595 0.3868 ( 6246 PWs) bands (ev): -39.7993 -39.7993 -4.3712 -4.3704 -0.9507 -0.9501 -0.8404 -0.7511 -0.6422 -0.6307 -0.5184 -0.5148 -0.3668 -0.2961 0.9964 1.0309 3.8010 3.8534 4.6634 4.7019 8.8435 8.8852 10.1874 10.2178 11.7156 11.7555 13.2278 13.2419 k = 0.5000 0.1671 0.3760 ( 6250 PWs) bands (ev): -39.7993 -39.7993 -4.3844 -4.3836 -0.9529 -0.9524 -0.8374 -0.7522 -0.6433 -0.6343 -0.5177 -0.5147 -0.3687 -0.3005 0.9762 1.0078 3.9039 3.9540 4.7310 4.7675 8.7824 8.8223 10.1713 10.2005 11.5617 11.5929 13.3163 13.3254 k = 0.5000 0.1747 0.3653 ( 6252 PWs) bands (ev): -39.7994 -39.7994 -4.3972 -4.3965 -0.9551 -0.9546 -0.8342 -0.7533 -0.6446 -0.6378 -0.5169 -0.5145 -0.3702 -0.3048 0.9564 0.9852 4.0100 4.0579 4.7963 4.8308 8.7196 8.7579 10.1580 10.1859 11.4065 11.4315 13.3991 13.4073 k = 0.5000 0.1823 0.3545 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.4096 -4.4089 -0.9572 -0.9567 -0.8310 -0.7544 -0.6459 -0.6411 -0.5161 -0.5142 -0.3714 -0.3089 0.9370 0.9631 4.1187 4.1644 4.8591 4.8917 8.6547 8.6914 10.1474 10.1740 11.2543 11.2748 13.4699 13.4783 k = 0.5000 0.1899 0.3438 ( 6242 PWs) bands (ev): -39.7994 -39.7994 -4.4214 -4.4208 -0.9591 -0.9587 -0.8278 -0.7557 -0.6474 -0.6441 -0.5153 -0.5137 -0.3723 -0.3130 0.9183 0.9419 4.2293 4.2729 4.9192 4.9497 8.5874 8.6225 10.1397 10.1647 11.1080 11.1254 13.5228 13.5309 k = 0.5000 0.1975 0.3330 ( 6250 PWs) bands (ev): -39.7994 -39.7994 -4.4327 -4.4321 -0.9610 -0.9606 -0.8244 -0.7570 -0.6490 -0.6468 -0.5145 -0.5132 -0.3729 -0.3169 0.9005 0.9217 4.3410 4.3825 4.9764 5.0047 8.5173 8.5510 10.1347 10.1582 10.9695 10.9850 13.5529 13.5603 k = 0.5000 0.2051 0.3223 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.4433 -4.4428 -0.9627 -0.9624 -0.8210 -0.7584 -0.6508 -0.6490 -0.5137 -0.5127 -0.3731 -0.3208 0.8836 0.9026 4.4529 4.4924 5.0304 5.0565 8.4445 8.4767 10.1324 10.1542 10.8406 10.8548 13.5588 13.5657 k = 0.5000 0.2127 0.3116 ( 6252 PWs) bands (ev): -39.7994 -39.7994 -4.4532 -4.4527 -0.9643 -0.9640 -0.8176 -0.7599 -0.6529 -0.6508 -0.5129 -0.5121 -0.3731 -0.3246 0.8679 0.8847 4.5640 4.6015 5.0811 5.1049 8.3691 8.3998 10.1324 10.1525 10.7222 10.7356 13.5431 13.5497 k = 0.5000 0.2203 0.3008 ( 6252 PWs) bands (ev): -39.7994 -39.7994 -4.4623 -4.4618 -0.9658 -0.9656 -0.8141 -0.7615 -0.6548 -0.6524 -0.5121 -0.5114 -0.3727 -0.3283 0.8534 0.8682 4.6731 4.7085 5.1285 5.1499 8.2918 8.3210 10.1346 10.1528 10.6154 10.6281 13.5110 13.5174 k = 0.5000 0.2279 0.2901 ( 6254 PWs) bands (ev): -39.7994 -39.7994 -4.4705 -4.4702 -0.9671 -0.9670 -0.8106 -0.7633 -0.6566 -0.6539 -0.5113 -0.5108 -0.3721 -0.3320 0.8403 0.8531 4.7787 4.8119 5.1725 5.1914 8.2136 8.2410 10.1385 10.1548 10.5205 10.5326 13.4685 13.4745 k = 0.5000 0.2355 0.2793 ( 6252 PWs) bands (ev): -39.7994 -39.7994 -4.4779 -4.4776 -0.9683 -0.9682 -0.8071 -0.7653 -0.6582 -0.6553 -0.5106 -0.5102 -0.3712 -0.3355 0.8285 0.8396 4.8789 4.9096 5.2134 5.2296 8.1358 8.1612 10.1436 10.1581 10.4380 10.4492 13.4208 13.4263 k = 0.5000 0.2431 0.2686 ( 6254 PWs) bands (ev): -39.7994 -39.7994 -4.4844 -4.4842 -0.9693 -0.9693 -0.8035 -0.7674 -0.6594 -0.6566 -0.5099 -0.5097 -0.3700 -0.3390 0.8183 0.8276 4.9715 4.9993 5.2516 5.2649 8.0605 8.0835 10.1496 10.1620 10.3678 10.3779 13.3722 13.3771 k = 0.5000 0.2507 0.2578 ( 6252 PWs) bands (ev): -39.7994 -39.7994 -4.4900 -4.4898 -0.9702 -0.9702 -0.8001 -0.7697 -0.6604 -0.6578 -0.5093 -0.5092 -0.3685 -0.3424 0.8097 0.8173 5.0537 5.0780 5.2876 5.2977 7.9898 8.0101 10.1556 10.1659 10.3098 10.3186 13.3261 13.3303 k = 0.5000 0.2583 0.2471 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.4946 -4.4944 -0.9710 -0.9710 -0.7966 -0.7721 -0.6612 -0.6588 -0.5088 -0.5088 -0.3668 -0.3457 0.8026 0.8086 5.1226 5.1425 5.3220 5.3288 7.9266 7.9438 10.1609 10.1690 10.2642 10.2712 13.2853 13.2887 k = 0.5000 0.2659 0.2364 ( 6248 PWs) bands (ev): -39.7994 -39.7994 -4.4981 -4.4980 -0.9716 -0.9715 -0.7932 -0.7748 -0.6617 -0.6598 -0.5084 -0.5084 -0.3648 -0.3489 0.7973 0.8017 5.1758 5.1905 5.3544 5.3578 7.8738 7.8872 10.1645 10.1698 10.2314 10.2361 13.2516 13.2542 k = 0.5000 0.2735 0.2256 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.5007 -4.5006 -0.9720 -0.9720 -0.7899 -0.7775 -0.6619 -0.6606 -0.5082 -0.5081 -0.3627 -0.3520 0.7936 0.7966 5.2125 5.2219 5.3819 5.3831 7.8342 7.8435 10.1647 10.1672 10.2118 10.2138 13.2267 13.2284 k = 0.5000 0.2811 0.2149 ( 6244 PWs) bands (ev): -39.7994 -39.7994 -4.5022 -4.5022 -0.9722 -0.9722 -0.7866 -0.7804 -0.6619 -0.6612 -0.5080 -0.5080 -0.3603 -0.3549 0.7917 0.7932 5.2341 5.2387 5.4006 5.4007 7.8103 7.8150 10.1619 10.1626 10.2034 10.2037 13.2115 13.2123 k = 0.5000 0.2887 0.2041 ( 6230 PWs) bands (ev): -39.7994 -39.7994 -4.5027 -4.5027 -0.9723 -0.9723 -0.7835 -0.7835 -0.6616 -0.6616 -0.5079 -0.5079 -0.3577 -0.3577 0.7915 0.7915 5.2425 5.2425 5.4071 5.4071 7.8037 7.8037 10.1602 10.1602 10.2013 10.2013 13.2066 13.2066 k = 0.5000 0.2887 0.2041 ( 6230 PWs) bands (ev): -39.7994 -39.7994 -4.5027 -4.5027 -0.9723 -0.9723 -0.7835 -0.7835 -0.6616 -0.6616 -0.5079 -0.5079 -0.3577 -0.3577 0.7915 0.7915 5.2425 5.2425 5.4071 5.4071 7.8037 7.8037 10.1602 10.1602 10.2013 10.2013 13.2066 13.2066 k = 0.4962 0.2865 0.2165 ( 6242 PWs) bands (ev): -39.7994 -39.7994 -4.5022 -4.5022 -0.9722 -0.9722 -0.7866 -0.7804 -0.6619 -0.6612 -0.5080 -0.5080 -0.3602 -0.3549 0.7917 0.7932 5.2342 5.2387 5.4006 5.4007 7.8102 7.8150 10.1619 10.1625 10.2035 10.2036 13.2114 13.2123 k = 0.4924 0.2843 0.2289 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.5007 -4.5006 -0.9720 -0.9720 -0.7898 -0.7775 -0.6619 -0.6606 -0.5082 -0.5081 -0.3626 -0.3520 0.7936 0.7965 5.2127 5.2220 5.3823 5.3829 7.8340 7.8433 10.1653 10.1667 10.2125 10.2129 13.2266 13.2283 k = 0.4886 0.2821 0.2412 ( 6245 PWs) bands (ev): -39.7994 -39.7994 -4.4982 -4.4980 -0.9716 -0.9715 -0.7932 -0.7748 -0.6617 -0.6598 -0.5085 -0.5084 -0.3648 -0.3489 0.7972 0.8017 5.1762 5.1906 5.3556 5.3573 7.8734 7.8868 10.1665 10.1687 10.2326 10.2335 13.2514 13.2539 k = 0.4848 0.2799 0.2536 ( 6249 PWs) bands (ev): -39.7994 -39.7994 -4.4946 -4.4944 -0.9711 -0.9709 -0.7966 -0.7722 -0.6612 -0.6589 -0.5089 -0.5087 -0.3668 -0.3457 0.8026 0.8085 5.1234 5.1424 5.3247 5.3275 7.9258 7.9429 10.1655 10.1682 10.2650 10.2661 13.2849 13.2883 k = 0.4811 0.2777 0.2660 ( 6249 PWs) bands (ev): -39.7994 -39.7994 -4.4901 -4.4898 -0.9704 -0.9701 -0.8000 -0.7697 -0.6605 -0.6578 -0.5094 -0.5091 -0.3685 -0.3424 0.8095 0.8171 5.0547 5.0773 5.2926 5.2958 7.9883 8.0085 10.1643 10.1671 10.3084 10.3097 13.3255 13.3297 k = 0.4773 0.2756 0.2784 ( 6251 PWs) bands (ev): -39.7994 -39.7994 -4.4845 -4.4843 -0.9696 -0.9690 -0.8035 -0.7674 -0.6595 -0.6566 -0.5101 -0.5095 -0.3699 -0.3391 0.8182 0.8274 4.9723 4.9976 5.2596 5.2628 8.0577 8.0803 10.1649 10.1677 10.3618 10.3632 13.3714 13.3762 k = 0.4735 0.2734 0.2907 ( 6254 PWs) bands (ev): -39.7994 -39.7994 -4.4781 -4.4778 -0.9687 -0.9678 -0.8070 -0.7653 -0.6582 -0.6553 -0.5109 -0.5099 -0.3711 -0.3356 0.8283 0.8393 4.8790 4.9064 5.2254 5.2281 8.1306 8.1550 10.1695 10.1717 10.4246 10.4262 13.4196 13.4251 k = 0.4697 0.2712 0.3031 ( 6245 PWs) bands (ev): -39.7994 -39.7994 -4.4707 -4.4703 -0.9677 -0.9664 -0.8105 -0.7634 -0.6566 -0.6540 -0.5118 -0.5103 -0.3721 -0.3320 0.8400 0.8528 4.7776 4.8067 5.1894 5.1915 8.2039 8.2295 10.1799 10.1810 10.4963 10.4980 13.4669 13.4727 k = 0.4659 0.2690 0.3155 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.4625 -4.4621 -0.9667 -0.9648 -0.8140 -0.7616 -0.6548 -0.6525 -0.5127 -0.5107 -0.3727 -0.3284 0.8531 0.8678 4.6701 4.7007 5.1514 5.1529 8.2747 8.3008 10.1975 10.1981 10.5765 10.5782 13.5084 13.5144 k = 0.4621 0.2668 0.3278 ( 6246 PWs) bands (ev): -39.7994 -39.7994 -4.4534 -4.4530 -0.9655 -0.9629 -0.8175 -0.7599 -0.6527 -0.6511 -0.5137 -0.5111 -0.3731 -0.3247 0.8674 0.8842 4.5585 4.5905 5.1115 5.1124 8.3403 8.3662 10.2229 10.2259 10.6647 10.6665 13.5383 13.5441 k = 0.4583 0.2646 0.3402 ( 6244 PWs) bands (ev): -39.7994 -39.7994 -4.4436 -4.4431 -0.9643 -0.9609 -0.8209 -0.7584 -0.6504 -0.6496 -0.5148 -0.5114 -0.3731 -0.3209 0.8831 0.9020 4.4442 4.4775 5.0696 5.0700 8.3985 8.4235 10.2586 10.2647 10.7606 10.7624 13.5498 13.5552 k = 0.4545 0.2624 0.3526 ( 6252 PWs) bands (ev): -39.7994 -39.7994 -4.4331 -4.4325 -0.9631 -0.9587 -0.8244 -0.7569 -0.6482 -0.6478 -0.5159 -0.5117 -0.3729 -0.3171 0.8998 0.9210 4.3284 4.3630 5.0261 5.0262 8.4477 8.4712 10.3054 10.3154 10.8637 10.8655 13.5368 13.5418 k = 0.4508 0.2602 0.3649 ( 6255 PWs) bands (ev): -39.7994 -39.7994 -4.4219 -4.4213 -0.9618 -0.9562 -0.8277 -0.7556 -0.6467 -0.6451 -0.5170 -0.5118 -0.3724 -0.3132 0.9174 0.9411 4.2121 4.2482 4.9808 4.9813 8.4869 8.5084 10.3637 10.3783 10.9737 10.9754 13.4965 13.5016 k = 0.4470 0.2581 0.3773 ( 6254 PWs) bands (ev): -39.7994 -39.7994 -4.4101 -4.4095 -0.9606 -0.9536 -0.8310 -0.7543 -0.6453 -0.6421 -0.5180 -0.5119 -0.3715 -0.3092 0.9359 0.9621 4.0964 4.1339 4.9345 4.9354 8.5158 8.5350 10.4328 10.4529 11.0902 11.0918 13.4307 13.4369 k = 0.4432 0.2559 0.3897 ( 6256 PWs) bands (ev): -39.7994 -39.7994 -4.3978 -4.3971 -0.9593 -0.9507 -0.8342 -0.7531 -0.6440 -0.6390 -0.5191 -0.5118 -0.3704 -0.3050 0.9550 0.9839 3.9818 4.0211 4.8874 4.8887 8.5348 8.5515 10.5116 10.5376 11.2129 11.2144 13.3454 13.3538 k = 0.4394 0.2537 0.4021 ( 6252 PWs) bands (ev): -39.7993 -39.7993 -4.3851 -4.3844 -0.9581 -0.9477 -0.8374 -0.7519 -0.6427 -0.6357 -0.5201 -0.5116 -0.3689 -0.3008 0.9745 1.0063 3.8693 3.9103 4.8399 4.8414 8.5447 8.5588 10.5980 10.6307 11.3414 11.3428 13.2475 13.2593 k = 0.4356 0.2515 0.4144 ( 6251 PWs) bands (ev): -39.7993 -39.7993 -4.3721 -4.3713 -0.9569 -0.9445 -0.8405 -0.7507 -0.6415 -0.6324 -0.5210 -0.5113 -0.3671 -0.2965 0.9943 1.0291 3.7595 3.8024 4.7921 4.7939 8.5467 8.5582 10.6894 10.7293 11.4754 11.4766 13.1437 13.1599 k = 0.4318 0.2493 0.4268 ( 6248 PWs) bands (ev): -39.7993 -39.7993 -4.3587 -4.3579 -0.9558 -0.9411 -0.8435 -0.7495 -0.6404 -0.6290 -0.5218 -0.5109 -0.3650 -0.2921 1.0140 1.0520 3.6530 3.6980 4.7444 4.7464 8.5420 8.5511 10.7826 10.8304 11.6147 11.6156 13.0399 13.0614 k = 0.4280 0.2471 0.4392 ( 6258 PWs) bands (ev): -39.7993 -39.7993 -4.3452 -4.3444 -0.9547 -0.9376 -0.8464 -0.7484 -0.6394 -0.6256 -0.5226 -0.5103 -0.3625 -0.2875 1.0335 1.0747 3.5506 3.5978 4.6969 4.6991 8.5318 8.5386 10.8736 10.9299 11.7589 11.7594 12.9414 12.9691 k = 0.4242 0.2449 0.4515 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.3317 -4.3308 -0.9537 -0.9340 -0.8493 -0.7472 -0.6385 -0.6222 -0.5233 -0.5096 -0.3597 -0.2828 1.0523 1.0970 3.4529 3.5024 4.6499 4.6523 8.5173 8.5219 10.9579 11.0231 11.9078 11.9078 12.8539 12.8884 k = 0.4205 0.2427 0.4639 ( 6256 PWs) bands (ev): -39.7993 -39.7993 -4.3181 -4.3172 -0.9528 -0.9303 -0.8520 -0.7460 -0.6378 -0.6188 -0.5239 -0.5087 -0.3566 -0.2781 1.0703 1.1184 3.3606 3.4125 4.6036 4.6061 8.4994 8.5021 11.0299 11.1040 12.0603 12.0610 12.7836 12.8247 k = 0.4167 0.2406 0.4763 ( 6246 PWs) bands (ev): -39.7993 -39.7993 -4.3048 -4.3038 -0.9521 -0.9265 -0.8547 -0.7447 -0.6371 -0.6155 -0.5244 -0.5078 -0.3531 -0.2732 1.0871 1.1387 3.2743 3.3287 4.5583 4.5608 8.4790 8.4800 11.0840 11.1661 12.2166 12.2181 12.7373 12.7840 k = 0.4129 0.2384 0.4887 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2916 -4.2906 -0.9514 -0.9226 -0.8572 -0.7435 -0.6365 -0.6124 -0.5249 -0.5068 -0.3494 -0.2683 1.1024 1.1575 3.1947 3.2517 4.5139 4.5166 8.4562 8.4569 11.1150 11.2029 12.3759 12.3789 12.7214 12.7712 k = 0.4091 0.2362 0.5010 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2789 -4.2778 -0.9508 -0.9187 -0.8597 -0.7422 -0.6361 -0.6094 -0.5253 -0.5057 -0.3454 -0.2634 1.1158 1.1744 3.1225 3.1821 4.4708 4.4735 8.4315 8.4337 11.1197 11.2104 12.5369 12.5428 12.7409 12.7892 k = 0.4053 0.2340 0.5134 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2666 -4.2655 -0.9504 -0.9149 -0.8620 -0.7409 -0.6357 -0.6065 -0.5257 -0.5046 -0.3412 -0.2586 1.1273 1.1891 3.0584 3.1204 4.4291 4.4318 8.4063 8.4098 11.0981 11.1884 12.6947 12.7084 12.7995 12.8384 k = 0.4015 0.2318 0.5258 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2550 -4.2539 -0.9500 -0.9111 -0.8643 -0.7397 -0.6354 -0.6038 -0.5261 -0.5035 -0.3369 -0.2539 1.1365 1.2012 3.0029 3.0671 4.3889 4.3916 8.3810 8.3858 11.0533 11.1407 12.8312 12.8691 12.9107 12.9212 k = 0.3977 0.2296 0.5381 ( 6254 PWs) bands (ev): -39.7993 -39.7993 -4.2441 -4.2429 -0.9498 -0.9074 -0.8663 -0.7385 -0.6352 -0.6013 -0.5265 -0.5024 -0.3326 -0.2495 1.1435 1.2108 2.9566 3.0227 4.3504 4.3530 8.3559 8.3619 10.9896 11.0729 12.9473 12.9931 13.0632 13.0661 k = 0.3939 0.2274 0.5505 ( 6247 PWs) bands (ev): -39.7993 -39.7993 -4.2340 -4.2329 -0.9498 -0.9040 -0.8683 -0.7374 -0.6351 -0.5990 -0.5270 -0.5013 -0.3284 -0.2455 1.1483 1.2176 2.9197 2.9874 4.3136 4.3161 8.3314 8.3384 10.9118 10.9906 13.0679 13.1061 13.2314 13.2329 k = 0.3902 0.2253 0.5629 ( 6247 PWs) bands (ev): -39.7993 -39.7993 -4.2249 -4.2238 -0.9498 -0.9008 -0.8699 -0.7364 -0.6350 -0.5969 -0.5276 -0.5002 -0.3245 -0.2419 1.1511 1.2219 2.8925 2.9612 4.2788 4.2811 8.3077 8.3157 10.8240 10.8983 13.1949 13.2247 13.4006 13.4011 k = 0.3864 0.2231 0.5753 ( 6250 PWs) bands (ev): -39.7993 -39.7993 -4.2169 -4.2157 -0.9499 -0.8981 -0.8713 -0.7355 -0.6349 -0.5950 -0.5283 -0.4993 -0.3210 -0.2391 1.1524 1.2240 2.8750 2.9441 4.2459 4.2481 8.2850 8.2939 10.7294 10.7997 13.3234 13.3449 13.5640 13.5669 k = 0.3826 0.2209 0.5876 ( 6253 PWs) bands (ev): -39.7993 -39.7993 -4.2101 -4.2089 -0.9501 -0.8960 -0.8722 -0.7347 -0.6349 -0.5933 -0.5292 -0.4984 -0.3183 -0.2371 1.1528 1.2245 2.8669 2.9360 4.2151 4.2172 8.2635 8.2733 10.6305 10.6971 13.4467 13.4600 13.7163 13.7221 k = 0.3788 0.2187 0.6000 ( 6251 PWs) bands (ev): -39.7993 -39.7993 -4.2046 -4.2035 -0.9505 -0.8946 -0.8726 -0.7341 -0.6348 -0.5917 -0.5301 -0.4976 -0.3163 -0.2362 1.1529 1.2242 2.8678 2.9364 4.1864 4.1883 8.2433 8.2538 10.5291 10.5924 13.5566 13.5621 13.8465 13.8555 k = 0.3750 0.2165 0.6124 ( 6249 PWs) bands (ev): -39.7993 -39.7993 -4.2006 -4.1994 -0.9509 -0.8940 -0.8724 -0.7338 -0.6348 -0.5904 -0.5313 -0.4970 -0.3154 -0.2365 1.1536 1.2238 2.8772 2.9448 4.1600 4.1617 8.2245 8.2358 10.4265 10.4870 13.6430 13.6437 13.9410 13.9519 k = 0.6250-0.0722 0.4082 ( 6249 PWs) bands (ev): -39.7993 -39.7993 -4.2006 -4.1994 -0.9509 -0.8940 -0.8724 -0.7338 -0.6348 -0.5904 -0.5313 -0.4970 -0.3154 -0.2365 1.1536 1.2238 2.8772 2.9448 4.1600 4.1617 8.2245 8.2358 10.4265 10.4870 13.6430 13.6437 13.9410 13.9519 k = 0.6184-0.0836 0.4082 ( 6249 PWs) bands (ev): -39.7993 -39.7992 -4.1953 -4.1941 -0.9517 -0.8945 -0.8708 -0.7335 -0.6348 -0.5885 -0.5334 -0.4961 -0.3154 -0.2388 1.1562 1.2239 2.9037 2.9691 4.1171 4.1185 8.1930 8.2056 10.2478 10.3041 13.7634 13.7725 14.0684 14.0805 k = 0.6118-0.0950 0.4082 ( 6245 PWs) bands (ev): -39.7992 -39.7992 -4.1908 -4.1897 -0.9525 -0.8965 -0.8678 -0.7335 -0.6347 -0.5868 -0.5353 -0.4952 -0.3163 -0.2424 1.1598 1.2245 2.9365 2.9995 4.0762 4.0771 8.1609 8.1748 10.0703 10.1232 13.8882 13.9052 14.1964 14.2097 k = 0.6053-0.1064 0.4082 ( 6237 PWs) bands (ev): -39.7992 -39.7992 -4.1871 -4.1860 -0.9532 -0.8994 -0.8639 -0.7338 -0.6346 -0.5855 -0.5370 -0.4944 -0.3179 -0.2469 1.1638 1.2252 2.9752 3.0354 4.0373 4.0377 8.1282 8.1432 9.8958 9.9458 14.0167 14.0411 14.3247 14.3395 k = 0.5987-0.1177 0.4082 ( 6241 PWs) bands (ev): -39.7992 -39.7992 -4.1841 -4.1831 -0.9540 -0.9029 -0.8594 -0.7343 -0.6345 -0.5849 -0.5383 -0.4936 -0.3200 -0.2522 1.1680 1.2259 3.0194 3.0767 4.0004 4.0004 8.0943 8.1105 9.7261 9.7737 14.1481 14.1796 14.4531 14.4695 k = 0.5921-0.1291 0.4082 ( 6241 PWs) bands (ev): -39.7992 -39.7992 -4.1817 -4.1807 -0.9547 -0.9067 -0.8546 -0.7351 -0.6343 -0.5849 -0.5389 -0.4930 -0.3224 -0.2581 1.1723 1.2264 3.0684 3.1226 3.9652 3.9657 8.0590 8.0762 9.5627 9.6083 14.2819 14.3203 14.5812 14.5995 k = 0.5855-0.1405 0.4082 ( 6242 PWs) bands (ev): -39.7992 -39.7992 -4.1799 -4.1789 -0.9554 -0.9107 -0.8495 -0.7362 -0.6340 -0.5857 -0.5388 -0.4924 -0.3251 -0.2645 1.1763 1.2265 3.1215 3.1726 3.9322 3.9333 8.0219 8.0400 9.4074 9.4510 14.4174 14.4626 14.7087 14.7290 k = 0.5789-0.1519 0.4082 ( 6246 PWs) bands (ev): -39.7992 -39.7992 -4.1785 -4.1776 -0.9561 -0.9148 -0.8442 -0.7376 -0.6337 -0.5873 -0.5380 -0.4920 -0.3278 -0.2712 1.1800 1.2262 3.1780 3.2259 3.9015 3.9032 7.9824 8.0011 9.2616 9.3034 14.5540 14.6059 14.8349 14.8577 k = 0.5724-0.1633 0.4082 ( 6250 PWs) bands (ev): -39.7992 -39.7992 -4.1775 -4.1766 -0.9566 -0.9188 -0.8388 -0.7392 -0.6334 -0.5895 -0.5365 -0.4918 -0.3305 -0.2781 1.1834 1.2255 3.2368 3.2815 3.8731 3.8754 7.9402 7.9593 9.1270 9.1668 14.6910 14.7494 14.9595 14.9848 k = 0.5658-0.1747 0.4082 ( 6250 PWs) bands (ev): -39.7992 -39.7992 -4.1768 -4.1760 -0.9570 -0.9228 -0.8333 -0.7411 -0.6330 -0.5923 -0.5345 -0.4917 -0.3330 -0.2850 1.1865 1.2245 3.2968 3.3384 3.8472 3.8502 7.8950 7.9139 9.0050 9.0425 14.8276 14.8925 15.0815 15.1098 k = 0.5592-0.1861 0.4082 ( 6242 PWs) bands (ev): -39.7992 -39.7992 -4.1764 -4.1757 -0.9574 -0.9267 -0.8276 -0.7434 -0.6325 -0.5955 -0.5320 -0.4919 -0.3353 -0.2918 1.1892 1.2231 3.3570 3.3955 3.8237 3.8276 7.8468 7.8651 8.8969 8.9318 14.9628 15.0340 15.2002 15.2316 k = 0.5526-0.1975 0.4082 ( 6242 PWs) bands (ev): -39.7992 -39.7992 -4.1762 -4.1755 -0.9576 -0.9304 -0.8220 -0.7459 -0.6319 -0.5988 -0.5292 -0.4922 -0.3372 -0.2984 1.1915 1.2215 3.4159 3.4514 3.8029 3.8077 7.7961 7.8132 8.8033 8.8350 15.0955 15.1727 15.3144 15.3494 k = 0.5461-0.2089 0.4082 ( 6254 PWs) bands (ev): -39.7992 -39.7992 -4.1761 -4.1755 -0.9576 -0.9339 -0.8163 -0.7488 -0.6313 -0.6022 -0.5261 -0.4928 -0.3388 -0.3047 1.1937 1.2197 3.4720 3.5047 3.7850 3.7907 7.7439 7.7594 8.7244 8.7526 15.2244 15.3067 15.4233 15.4616 k = 0.5395-0.2203 0.4082 ( 6270 PWs) bands (ev): -39.7993 -39.7993 -4.1761 -4.1757 -0.9575 -0.9373 -0.8105 -0.7520 -0.6305 -0.6056 -0.5229 -0.4937 -0.3399 -0.3107 1.1956 1.2178 3.5239 3.5538 3.7703 3.7770 7.6921 7.7054 8.6596 8.6839 15.3475 15.4334 15.5258 15.5670 k = 0.5329-0.2317 0.4082 ( 6274 PWs) bands (ev): -39.7993 -39.7993 -4.1762 -4.1758 -0.9571 -0.9404 -0.8048 -0.7555 -0.6295 -0.6089 -0.5197 -0.4948 -0.3405 -0.3162 1.1974 1.2158 3.5696 3.5966 3.7593 3.7670 7.6426 7.6537 8.6080 8.6283 15.4624 15.5482 15.6217 15.6636 k = 0.5263-0.2431 0.4082 ( 6270 PWs) bands (ev): -39.7993 -39.7993 -4.1764 -4.1760 -0.9566 -0.9432 -0.7992 -0.7594 -0.6285 -0.6121 -0.5165 -0.4962 -0.3407 -0.3213 1.1991 1.2137 3.6074 3.6308 3.7532 3.7612 7.5980 7.6068 8.5684 8.5845 15.5660 15.6447 15.7117 15.7493 k = 0.5197-0.2545 0.4082 ( 6262 PWs) bands (ev): -39.7992 -39.7992 -4.1765 -4.1762 -0.9558 -0.9458 -0.7936 -0.7635 -0.6272 -0.6150 -0.5133 -0.4979 -0.3403 -0.3258 1.2008 1.2117 3.6355 3.6542 3.7527 3.7598 7.5606 7.5670 8.5394 8.5514 15.6547 15.7177 15.7938 15.8216 k = 0.5132-0.2659 0.4082 ( 6258 PWs) bands (ev): -39.7992 -39.7992 -4.1766 -4.1764 -0.9548 -0.9482 -0.7881 -0.7680 -0.6258 -0.6176 -0.5102 -0.4999 -0.3394 -0.3297 1.2025 1.2097 3.6539 3.6664 3.7573 3.7620 7.5325 7.5367 8.5201 8.5281 15.7243 15.7670 15.8606 15.8771 k = 0.5066-0.2773 0.4082 ( 6238 PWs) bands (ev): -39.7992 -39.7992 -4.1766 -4.1765 -0.9535 -0.9502 -0.7828 -0.7727 -0.6241 -0.6200 -0.5073 -0.5021 -0.3379 -0.3330 1.2042 1.2078 3.6643 3.6704 3.7629 3.7651 7.5153 7.5174 8.5096 8.5136 15.7716 15.7929 15.9047 15.9118 k = 0.5000-0.2887 0.4082 ( 6218 PWs) bands (ev): -39.7992 -39.7992 -4.1766 -4.1766 -0.9520 -0.9520 -0.7776 -0.7776 -0.6222 -0.6222 -0.5046 -0.5046 -0.3357 -0.3357 1.2060 1.2060 3.6694 3.6694 3.7659 3.7659 7.5102 7.5102 8.5075 8.5075 15.7946 15.7946 15.9219 15.9219 Writing output data file LiZnAs.save init_run : 0.73s CPU 0.43s WALL ( 1 calls) electrons : 217.45s CPU 120.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.08s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 217.44s CPU 120.73s 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 : 0.14s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.39s WALL ( 354 calls) cegterg : 190.23s CPU 104.59s WALL ( 358 calls) Called by sum_band: Called by *egterg: h_psi : 151.28s CPU 81.62s WALL ( 5623 calls) s_psi : 3.37s CPU 1.68s WALL ( 5623 calls) g_psi : 0.30s CPU 0.17s WALL ( 4911 calls) cdiaghg : 41.04s CPU 23.74s WALL ( 5265 calls) cegterg:over : 6.10s CPU 3.40s WALL ( 4911 calls) cegterg:upda : 5.72s CPU 3.23s WALL ( 4911 calls) cegterg:last : 2.90s CPU 1.63s WALL ( 1066 calls) cdiaghg:chol : 2.41s CPU 1.38s WALL ( 5265 calls) cdiaghg:inve : 0.68s CPU 0.40s WALL ( 5265 calls) cdiaghg:para : 2.32s CPU 1.44s WALL ( 10530 calls) Called by h_psi: h_psi:vloc : 143.56s CPU 77.33s WALL ( 5623 calls) h_psi:vnl : 7.46s CPU 4.14s WALL ( 5623 calls) add_vuspsi : 4.01s CPU 2.14s WALL ( 5623 calls) General routines calbec : 3.40s CPU 1.98s WALL ( 5623 calls) fft : 0.05s CPU 0.03s WALL ( 15 calls) fftw : 136.14s CPU 73.40s WALL ( 382928 calls) davcio : 0.49s CPU 0.76s WALL ( 708 calls) Parallel routines fft_scatter : 50.24s CPU 27.63s WALL ( 382943 calls) PWSCF : 3m51.30s CPU 2m25.07s WALL This run was terminated on: 21:17: 2 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=