Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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: ./H2Se.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 27 22 7 570 424 70 Max 29 23 8 571 436 73 Sum 1003 823 253 20539 15593 2565 bravais-lattice index = 14 lattice parameter (alat) = 8.0495 a.u. unit-cell volume = 368.8004 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.049498 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 350 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028571 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028571 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028571 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028571 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028571 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028571 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028571 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028571 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028571 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028571 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028571 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028571 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028571 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028571 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028571 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028571 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028571 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028571 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028571 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028571 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028571 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028571 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028571 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028571 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028571 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028571 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028571 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028571 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028571 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028571 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028571 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028571 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028571 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028571 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028571 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028571 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028571 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028571 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028571 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028571 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028571 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028571 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028571 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028571 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028571 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028571 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028571 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028571 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028571 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028571 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028571 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028571 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028571 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028571 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028571 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028571 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028571 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028571 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028571 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028571 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028571 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028571 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028571 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028571 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028571 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028571 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028571 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028571 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028571 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028571 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028571 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028571 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028571 k( 82) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028571 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028571 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028571 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028571 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028571 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028571 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028571 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028571 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028571 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028571 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028571 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028571 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028571 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028571 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028571 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028571 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028571 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028571 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028571 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028571 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028571 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028571 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028571 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028571 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028571 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028571 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028571 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028571 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028571 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028571 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028571 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028571 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028571 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028571 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028571 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028571 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028571 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028571 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028571 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028571 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028571 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028571 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028571 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028571 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028571 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028571 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028571 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028571 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028571 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028571 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028571 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028571 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028571 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028571 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028571 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028571 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028571 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028571 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028571 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028571 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028571 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028571 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028571 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028571 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028571 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028571 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028571 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028571 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028571 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028571 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028571 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028571 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028571 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028571 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028571 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028571 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028571 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028571 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028571 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028571 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028571 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028571 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028571 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028571 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028571 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028571 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028571 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028571 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028571 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028571 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028571 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028571 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028571 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028571 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028571 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028571 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028571 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028571 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028571 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028571 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028571 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028571 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028571 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028571 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028571 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028571 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028571 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028571 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028571 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028571 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028571 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028571 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028571 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028571 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028571 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028571 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028571 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028571 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028571 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 208) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028571 k( 209) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028571 k( 210) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028571 k( 211) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028571 k( 212) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028571 k( 213) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028571 k( 214) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028571 k( 215) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028571 k( 216) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028571 k( 217) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028571 k( 218) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028571 k( 219) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028571 k( 220) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028571 k( 221) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028571 k( 222) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028571 k( 223) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028571 k( 224) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028571 k( 225) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028571 k( 226) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028571 k( 227) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028571 k( 228) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028571 k( 229) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028571 k( 230) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028571 k( 231) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028571 k( 232) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028571 k( 233) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028571 k( 234) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028571 k( 235) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028571 k( 236) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028571 k( 237) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028571 k( 238) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028571 k( 239) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 241) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028571 k( 242) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028571 k( 243) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028571 k( 244) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028571 k( 245) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028571 k( 246) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028571 k( 247) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028571 k( 248) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028571 k( 249) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028571 k( 250) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028571 k( 251) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028571 k( 252) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028571 k( 253) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028571 k( 254) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028571 k( 255) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028571 k( 256) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028571 k( 257) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028571 k( 258) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028571 k( 259) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028571 k( 260) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028571 k( 261) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028571 k( 262) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028571 k( 263) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028571 k( 264) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028571 k( 265) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028571 k( 266) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028571 k( 267) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028571 k( 268) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028571 k( 269) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028571 k( 270) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028571 k( 271) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028571 k( 272) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028571 k( 273) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028571 k( 274) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028571 k( 275) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028571 k( 276) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028571 k( 277) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028571 k( 278) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028571 k( 279) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028571 k( 280) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028571 k( 281) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028571 k( 282) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028571 k( 283) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028571 k( 284) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028571 k( 285) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028571 k( 286) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028571 k( 287) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028571 k( 288) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028571 k( 289) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028571 k( 290) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028571 k( 291) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028571 k( 292) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028571 k( 293) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028571 k( 294) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028571 k( 295) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028571 k( 296) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028571 k( 297) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 299) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028571 k( 300) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028571 k( 301) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028571 k( 302) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028571 k( 303) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028571 k( 304) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028571 k( 305) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028571 k( 306) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028571 k( 307) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028571 k( 308) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028571 k( 309) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028571 k( 310) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028571 k( 311) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028571 k( 312) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028571 k( 313) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028571 k( 314) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028571 k( 315) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028571 k( 316) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028571 k( 317) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028571 k( 318) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028571 k( 319) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028571 k( 320) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028571 k( 321) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028571 k( 322) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028571 k( 323) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028571 k( 324) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028571 k( 325) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028571 k( 326) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028571 k( 327) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028571 k( 328) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028571 k( 329) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028571 k( 330) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 331) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 332) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028571 k( 333) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028571 k( 334) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028571 k( 335) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028571 k( 336) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028571 k( 337) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028571 k( 338) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028571 k( 339) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028571 k( 340) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028571 k( 341) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028571 k( 342) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028571 k( 343) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028571 k( 344) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028571 k( 345) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028571 k( 346) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028571 k( 347) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028571 k( 348) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028571 k( 349) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028571 k( 350) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 -0.0000000 0.0094340), wk = 0.0028571 k( 3) = ( 0.0188679 -0.0000000 0.0188679), wk = 0.0028571 k( 4) = ( 0.0283019 0.0000000 0.0283019), wk = 0.0028571 k( 5) = ( 0.0377359 -0.0000000 0.0377359), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028571 k( 7) = ( 0.0566038 -0.0000000 0.0566038), wk = 0.0028571 k( 8) = ( 0.0660377 -0.0000000 0.0660377), wk = 0.0028571 k( 9) = ( 0.0754717 -0.0000000 0.0754717), wk = 0.0028571 k( 10) = ( 0.0849057 -0.0000000 0.0849057), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028571 k( 12) = ( 0.1037736 0.0000000 0.1037736), wk = 0.0028571 k( 13) = ( 0.1132076 0.0000000 0.1132075), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028571 k( 15) = ( 0.1320755 -0.0000000 0.1320755), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028571 k( 17) = ( 0.1509434 -0.0000000 0.1509434), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028571 k( 19) = ( 0.1698113 -0.0000000 0.1698113), wk = 0.0028571 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028571 k( 21) = ( 0.1886792 -0.0000000 0.1886792), wk = 0.0028571 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028571 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028571 k( 24) = ( 0.2169811 -0.0000000 0.2169811), wk = 0.0028571 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028571 k( 26) = ( 0.2358491 0.0000000 0.2358491), wk = 0.0028571 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028571 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028571 k( 29) = ( 0.2641509 -0.0000000 0.2641509), wk = 0.0028571 k( 30) = ( 0.2735849 -0.0000000 0.2735849), wk = 0.0028571 k( 31) = ( 0.2830189 -0.0000000 0.2830189), wk = 0.0028571 k( 32) = ( 0.2924528 -0.0000000 0.2924528), wk = 0.0028571 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028571 k( 34) = ( 0.3113207 -0.0000000 0.3113207), wk = 0.0028571 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028571 k( 36) = ( 0.3301887 -0.0000000 0.3301887), wk = 0.0028571 k( 37) = ( 0.3396226 -0.0000000 0.3396226), wk = 0.0028571 k( 38) = ( 0.3490566 -0.0000000 0.3490566), wk = 0.0028571 k( 39) = ( 0.3584906 0.0000000 0.3584906), wk = 0.0028571 k( 40) = ( 0.3679245 -0.0000000 0.3679245), wk = 0.0028571 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028571 k( 42) = ( 0.3867925 -0.0000000 0.3867924), wk = 0.0028571 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028571 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028571 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028571 k( 46) = ( 0.4245283 0.0000000 0.4245283), wk = 0.0028571 k( 47) = ( 0.4339623 -0.0000000 0.4339623), wk = 0.0028571 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028571 k( 49) = ( 0.4528302 0.0000000 0.4528302), wk = 0.0028571 k( 50) = ( 0.4622641 -0.0000000 0.4622641), wk = 0.0028571 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028571 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028571 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028571 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028571 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028571 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028571 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028571 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028571 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028571 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028571 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028571 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028571 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028571 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028571 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028571 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028571 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028571 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028571 k( 71) = ( 0.5000000 0.1481481 0.6481481), wk = 0.0028571 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028571 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028571 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028571 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028571 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028571 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028571 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028571 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028571 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028571 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028571 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028571 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028571 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028571 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028571 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028571 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028571 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028571 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028571 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028571 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028571 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028571 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028571 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028571 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028571 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028571 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028571 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028571 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028571 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028571 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028571 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028571 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028571 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028571 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028571 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028571 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028571 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028571 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028571 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028571 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028571 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028571 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028571 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028571 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028571 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028571 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028571 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028571 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028571 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028571 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028571 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028571 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028571 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028571 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028571 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028571 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028571 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028571 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028571 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028571 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028571 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028571 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028571 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028571 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028571 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028571 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028571 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028571 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028571 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028571 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028571 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028571 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028571 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028571 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028571 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028571 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028571 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028571 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028571 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028571 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028571 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028571 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028571 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028571 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028571 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028571 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028571 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028571 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028571 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028571 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028571 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028571 k( 170) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0028571 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028571 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028571 k( 173) = ( 0.1413043 0.1413043 0.1413043), wk = 0.0028571 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028571 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028571 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028571 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028571 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028571 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028571 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028571 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028571 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028571 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028571 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028571 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028571 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028571 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028571 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028571 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028571 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028571 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028571 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028571 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028571 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028571 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028571 k( 196) = ( 0.3913044 0.3913044 0.3913043), wk = 0.0028571 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028571 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028571 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028571 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028571 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028571 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028571 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028571 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028571 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028571 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 208) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0028571 k( 209) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028571 k( 210) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028571 k( 211) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028571 k( 212) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0028571 k( 213) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028571 k( 214) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028571 k( 215) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028571 k( 216) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028571 k( 217) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028571 k( 218) = ( 0.5429688 0.4140625 0.5429687), wk = 0.0028571 k( 219) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028571 k( 220) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028571 k( 221) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028571 k( 222) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028571 k( 223) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028571 k( 224) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028571 k( 225) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028571 k( 226) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028571 k( 227) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028571 k( 228) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028571 k( 229) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028571 k( 230) = ( 0.5898438 0.3203125 0.5898437), wk = 0.0028571 k( 231) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028571 k( 232) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028571 k( 233) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028571 k( 234) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028571 k( 235) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028571 k( 236) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028571 k( 237) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028571 k( 238) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028571 k( 239) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 241) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028571 k( 242) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028571 k( 243) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028571 k( 244) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028571 k( 245) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028571 k( 246) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028571 k( 247) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028571 k( 248) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028571 k( 249) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028571 k( 250) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028571 k( 251) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028571 k( 252) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028571 k( 253) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028571 k( 254) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028571 k( 255) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028571 k( 256) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028571 k( 257) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028571 k( 258) = ( 0.5065789 0.2500000 0.7434210), wk = 0.0028571 k( 259) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 261) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028571 k( 262) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028571 k( 263) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028571 k( 264) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028571 k( 265) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028571 k( 266) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028571 k( 267) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028571 k( 268) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028571 k( 269) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028571 k( 270) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028571 k( 271) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028571 k( 272) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028571 k( 273) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028571 k( 274) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028571 k( 275) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028571 k( 276) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028571 k( 277) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028571 k( 278) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028571 k( 279) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028571 k( 280) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028571 k( 281) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028571 k( 282) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028571 k( 283) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028571 k( 284) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028571 k( 285) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028571 k( 286) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028571 k( 287) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028571 k( 288) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028571 k( 289) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028571 k( 290) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028571 k( 291) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028571 k( 292) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028571 k( 293) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028571 k( 294) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028571 k( 295) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028571 k( 296) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028571 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 299) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0028571 k( 300) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028571 k( 301) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0028571 k( 302) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028571 k( 303) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0028571 k( 304) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028571 k( 305) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028571 k( 306) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028571 k( 307) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0028571 k( 308) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028571 k( 309) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0028571 k( 310) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028571 k( 311) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0028571 k( 312) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028571 k( 313) = ( 0.4414062 0.4414062 0.6171875), wk = 0.0028571 k( 314) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028571 k( 315) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0028571 k( 316) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028571 k( 317) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0028571 k( 318) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028571 k( 319) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0028571 k( 320) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028571 k( 321) = ( 0.4101562 0.4101562 0.6796875), wk = 0.0028571 k( 322) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028571 k( 323) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028571 k( 324) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028571 k( 325) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0028571 k( 326) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028571 k( 327) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028571 k( 328) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028571 k( 329) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0028571 k( 330) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 331) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 332) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028571 k( 333) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028571 k( 334) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028571 k( 335) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028571 k( 336) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028571 k( 337) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028571 k( 338) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028571 k( 339) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028571 k( 340) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028571 k( 341) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028571 k( 342) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028571 k( 343) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028571 k( 344) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028571 k( 345) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028571 k( 346) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028571 k( 347) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028571 k( 348) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028571 k( 349) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028571 k( 350) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 Dense grid: 20539 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 110, 16) NL pseudopotentials 0.02 Mb ( 55, 18) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 571) G-vector shells 0.00 Mb ( 191) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 110, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 18, 2, 16) The potential is recalculated from file : ./H2Se.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.8 secs Computing kpt #: 2 total cpu time spent up to now is 1.0 secs Computing kpt #: 3 total cpu time spent up to now is 1.1 secs Computing kpt #: 4 total cpu time spent up to now is 1.1 secs Computing kpt #: 5 total cpu time spent up to now is 1.2 secs Computing kpt #: 6 total cpu time spent up to now is 1.3 secs Computing kpt #: 7 total cpu time spent up to now is 1.4 secs Computing kpt #: 8 total cpu time spent up to now is 1.5 secs Computing kpt #: 9 total cpu time spent up to now is 1.6 secs Computing kpt #: 10 total cpu time spent up to now is 1.7 secs Computing kpt #: 11 total cpu time spent up to now is 1.8 secs Computing kpt #: 12 total cpu time spent up to now is 1.8 secs Computing kpt #: 13 total cpu time spent up to now is 1.9 secs Computing kpt #: 14 total cpu time spent up to now is 2.0 secs Computing kpt #: 15 total cpu time spent up to now is 2.1 secs Computing kpt #: 16 total cpu time spent up to now is 2.1 secs Computing kpt #: 17 total cpu time spent up to now is 2.2 secs Computing kpt #: 18 total cpu time spent up to now is 2.3 secs Computing kpt #: 19 total cpu time spent up to now is 2.4 secs Computing kpt #: 20 total cpu time spent up to now is 2.5 secs Computing kpt #: 21 total cpu time spent up to now is 2.6 secs Computing kpt #: 22 total cpu time spent up to now is 2.6 secs Computing kpt #: 23 total cpu time spent up to now is 2.7 secs Computing kpt #: 24 total cpu time spent up to now is 2.8 secs Computing kpt #: 25 total cpu time spent up to now is 2.9 secs Computing kpt #: 26 total cpu time spent up to now is 3.0 secs Computing kpt #: 27 total cpu time spent up to now is 3.1 secs Computing kpt #: 28 total cpu time spent up to now is 3.1 secs Computing kpt #: 29 total cpu time spent up to now is 3.2 secs Computing kpt #: 30 total cpu time spent up to now is 3.3 secs Computing kpt #: 31 total cpu time spent up to now is 3.4 secs Computing kpt #: 32 total cpu time spent up to now is 3.5 secs Computing kpt #: 33 total cpu time spent up to now is 3.6 secs Computing kpt #: 34 total cpu time spent up to now is 3.6 secs Computing kpt #: 35 total cpu time spent up to now is 3.8 secs Computing kpt #: 36 total cpu time spent up to now is 3.9 secs Computing kpt #: 37 total cpu time spent up to now is 3.9 secs Computing kpt #: 38 total cpu time spent up to now is 4.0 secs Computing kpt #: 39 total cpu time spent up to now is 4.1 secs Computing kpt #: 40 total cpu time spent up to now is 4.2 secs Computing kpt #: 41 total cpu time spent up to now is 4.3 secs Computing kpt #: 42 total cpu time spent up to now is 4.3 secs Computing kpt #: 43 total cpu time spent up to now is 4.4 secs Computing kpt #: 44 total cpu time spent up to now is 4.5 secs Computing kpt #: 45 total cpu time spent up to now is 4.6 secs Computing kpt #: 46 total cpu time spent up to now is 4.7 secs Computing kpt #: 47 total cpu time spent up to now is 4.7 secs Computing kpt #: 48 total cpu time spent up to now is 4.8 secs Computing kpt #: 49 total cpu time spent up to now is 4.9 secs Computing kpt #: 50 total cpu time spent up to now is 5.0 secs Computing kpt #: 51 total cpu time spent up to now is 5.1 secs Computing kpt #: 52 total cpu time spent up to now is 5.2 secs Computing kpt #: 53 total cpu time spent up to now is 5.3 secs Computing kpt #: 54 total cpu time spent up to now is 5.4 secs Computing kpt #: 55 total cpu time spent up to now is 5.5 secs Computing kpt #: 56 total cpu time spent up to now is 5.6 secs Computing kpt #: 57 total cpu time spent up to now is 5.7 secs Computing kpt #: 58 total cpu time spent up to now is 5.8 secs Computing kpt #: 59 total cpu time spent up to now is 5.8 secs Computing kpt #: 60 total cpu time spent up to now is 5.9 secs Computing kpt #: 61 total cpu time spent up to now is 6.0 secs Computing kpt #: 62 total cpu time spent up to now is 6.0 secs Computing kpt #: 63 total cpu time spent up to now is 6.1 secs Computing kpt #: 64 total cpu time spent up to now is 6.2 secs Computing kpt #: 65 total cpu time spent up to now is 6.2 secs Computing kpt #: 66 total cpu time spent up to now is 6.3 secs Computing kpt #: 67 total cpu time spent up to now is 6.3 secs Computing kpt #: 68 total cpu time spent up to now is 6.4 secs Computing kpt #: 69 total cpu time spent up to now is 6.5 secs Computing kpt #: 70 total cpu time spent up to now is 6.5 secs Computing kpt #: 71 total cpu time spent up to now is 6.6 secs Computing kpt #: 72 total cpu time spent up to now is 6.6 secs Computing kpt #: 73 total cpu time spent up to now is 6.7 secs Computing kpt #: 74 total cpu time spent up to now is 6.7 secs Computing kpt #: 75 total cpu time spent up to now is 6.8 secs Computing kpt #: 76 total cpu time spent up to now is 6.8 secs Computing kpt #: 77 total cpu time spent up to now is 6.9 secs Computing kpt #: 78 total cpu time spent up to now is 7.0 secs Computing kpt #: 79 total cpu time spent up to now is 7.0 secs Computing kpt #: 80 total cpu time spent up to now is 7.1 secs Computing kpt #: 81 total cpu time spent up to now is 7.1 secs Computing kpt #: 82 total cpu time spent up to now is 7.2 secs Computing kpt #: 83 total cpu time spent up to now is 7.2 secs Computing kpt #: 84 total cpu time spent up to now is 7.3 secs Computing kpt #: 85 total cpu time spent up to now is 7.3 secs Computing kpt #: 86 total cpu time spent up to now is 7.4 secs Computing kpt #: 87 total cpu time spent up to now is 7.4 secs Computing kpt #: 88 total cpu time spent up to now is 7.5 secs Computing kpt #: 89 total cpu time spent up to now is 7.5 secs Computing kpt #: 90 total cpu time spent up to now is 7.6 secs Computing kpt #: 91 total cpu time spent up to now is 7.7 secs Computing kpt #: 92 total cpu time spent up to now is 7.7 secs Computing kpt #: 93 total cpu time spent up to now is 7.8 secs Computing kpt #: 94 total cpu time spent up to now is 7.8 secs Computing kpt #: 95 total cpu time spent up to now is 7.9 secs Computing kpt #: 96 total cpu time spent up to now is 7.9 secs Computing kpt #: 97 total cpu time spent up to now is 8.0 secs Computing kpt #: 98 total cpu time spent up to now is 8.0 secs Computing kpt #: 99 total cpu time spent up to now is 8.1 secs Computing kpt #: 100 total cpu time spent up to now is 8.2 secs Computing kpt #: 101 total cpu time spent up to now is 8.3 secs Computing kpt #: 102 total cpu time spent up to now is 8.4 secs Computing kpt #: 103 total cpu time spent up to now is 8.4 secs Computing kpt #: 104 total cpu time spent up to now is 8.5 secs Computing kpt #: 105 total cpu time spent up to now is 8.6 secs Computing kpt #: 106 total cpu time spent up to now is 8.7 secs Computing kpt #: 107 total cpu time spent up to now is 8.8 secs Computing kpt #: 108 total cpu time spent up to now is 8.9 secs Computing kpt #: 109 total cpu time spent up to now is 8.9 secs Computing kpt #: 110 total cpu time spent up to now is 9.0 secs Computing kpt #: 111 total cpu time spent up to now is 9.1 secs Computing kpt #: 112 total cpu time spent up to now is 9.2 secs Computing kpt #: 113 total cpu time spent up to now is 9.2 secs Computing kpt #: 114 total cpu time spent up to now is 9.3 secs Computing kpt #: 115 total cpu time spent up to now is 9.4 secs Computing kpt #: 116 total cpu time spent up to now is 9.4 secs Computing kpt #: 117 total cpu time spent up to now is 9.5 secs Computing kpt #: 118 total cpu time spent up to now is 9.5 secs Computing kpt #: 119 total cpu time spent up to now is 9.6 secs Computing kpt #: 120 total cpu time spent up to now is 9.7 secs Computing kpt #: 121 total cpu time spent up to now is 9.7 secs Computing kpt #: 122 total cpu time spent up to now is 9.8 secs Computing kpt #: 123 total cpu time spent up to now is 9.9 secs Computing kpt #: 124 total cpu time spent up to now is 10.0 secs Computing kpt #: 125 total cpu time spent up to now is 10.0 secs Computing kpt #: 126 total cpu time spent up to now is 10.1 secs Computing kpt #: 127 total cpu time spent up to now is 10.2 secs Computing kpt #: 128 total cpu time spent up to now is 10.3 secs Computing kpt #: 129 total cpu time spent up to now is 10.4 secs Computing kpt #: 130 total cpu time spent up to now is 10.5 secs Computing kpt #: 131 total cpu time spent up to now is 10.6 secs Computing kpt #: 132 total cpu time spent up to now is 10.7 secs Computing kpt #: 133 total cpu time spent up to now is 10.8 secs Computing kpt #: 134 total cpu time spent up to now is 10.9 secs Computing kpt #: 135 total cpu time spent up to now is 11.0 secs Computing kpt #: 136 total cpu time spent up to now is 11.1 secs Computing kpt #: 137 total cpu time spent up to now is 11.1 secs Computing kpt #: 138 total cpu time spent up to now is 11.2 secs Computing kpt #: 139 total cpu time spent up to now is 11.3 secs Computing kpt #: 140 total cpu time spent up to now is 11.4 secs Computing kpt #: 141 total cpu time spent up to now is 11.4 secs Computing kpt #: 142 total cpu time spent up to now is 11.5 secs Computing kpt #: 143 total cpu time spent up to now is 11.6 secs Computing kpt #: 144 total cpu time spent up to now is 11.7 secs Computing kpt #: 145 total cpu time spent up to now is 11.8 secs Computing kpt #: 146 total cpu time spent up to now is 11.8 secs Computing kpt #: 147 total cpu time spent up to now is 11.9 secs Computing kpt #: 148 total cpu time spent up to now is 12.0 secs Computing kpt #: 149 total cpu time spent up to now is 12.1 secs Computing kpt #: 150 total cpu time spent up to now is 12.2 secs Computing kpt #: 151 total cpu time spent up to now is 12.3 secs Computing kpt #: 152 total cpu time spent up to now is 12.4 secs Computing kpt #: 153 total cpu time spent up to now is 12.5 secs Computing kpt #: 154 total cpu time spent up to now is 12.6 secs Computing kpt #: 155 total cpu time spent up to now is 12.7 secs Computing kpt #: 156 total cpu time spent up to now is 12.7 secs Computing kpt #: 157 total cpu time spent up to now is 12.8 secs Computing kpt #: 158 total cpu time spent up to now is 12.9 secs Computing kpt #: 159 total cpu time spent up to now is 13.0 secs Computing kpt #: 160 total cpu time spent up to now is 13.0 secs Computing kpt #: 161 total cpu time spent up to now is 13.1 secs Computing kpt #: 162 total cpu time spent up to now is 13.2 secs Computing kpt #: 163 total cpu time spent up to now is 13.3 secs Computing kpt #: 164 total cpu time spent up to now is 13.3 secs Computing kpt #: 165 total cpu time spent up to now is 13.4 secs Computing kpt #: 166 total cpu time spent up to now is 13.5 secs Computing kpt #: 167 total cpu time spent up to now is 13.6 secs Computing kpt #: 168 total cpu time spent up to now is 13.7 secs Computing kpt #: 169 total cpu time spent up to now is 13.8 secs Computing kpt #: 170 total cpu time spent up to now is 13.8 secs Computing kpt #: 171 total cpu time spent up to now is 13.9 secs Computing kpt #: 172 total cpu time spent up to now is 14.0 secs Computing kpt #: 173 total cpu time spent up to now is 14.1 secs Computing kpt #: 174 total cpu time spent up to now is 14.2 secs Computing kpt #: 175 total cpu time spent up to now is 14.2 secs Computing kpt #: 176 total cpu time spent up to now is 14.3 secs Computing kpt #: 177 total cpu time spent up to now is 14.4 secs Computing kpt #: 178 total cpu time spent up to now is 14.5 secs Computing kpt #: 179 total cpu time spent up to now is 14.6 secs Computing kpt #: 180 total cpu time spent up to now is 14.6 secs Computing kpt #: 181 total cpu time spent up to now is 14.7 secs Computing kpt #: 182 total cpu time spent up to now is 14.8 secs Computing kpt #: 183 total cpu time spent up to now is 14.9 secs Computing kpt #: 184 total cpu time spent up to now is 14.9 secs Computing kpt #: 185 total cpu time spent up to now is 15.0 secs Computing kpt #: 186 total cpu time spent up to now is 15.1 secs Computing kpt #: 187 total cpu time spent up to now is 15.2 secs Computing kpt #: 188 total cpu time spent up to now is 15.3 secs Computing kpt #: 189 total cpu time spent up to now is 15.3 secs Computing kpt #: 190 total cpu time spent up to now is 15.4 secs Computing kpt #: 191 total cpu time spent up to now is 15.5 secs Computing kpt #: 192 total cpu time spent up to now is 15.5 secs Computing kpt #: 193 total cpu time spent up to now is 15.6 secs Computing kpt #: 194 total cpu time spent up to now is 15.7 secs Computing kpt #: 195 total cpu time spent up to now is 15.7 secs Computing kpt #: 196 total cpu time spent up to now is 15.8 secs Computing kpt #: 197 total cpu time spent up to now is 15.9 secs Computing kpt #: 198 total cpu time spent up to now is 15.9 secs Computing kpt #: 199 total cpu time spent up to now is 16.0 secs Computing kpt #: 200 total cpu time spent up to now is 16.1 secs Computing kpt #: 201 total cpu time spent up to now is 16.1 secs Computing kpt #: 202 total cpu time spent up to now is 16.2 secs Computing kpt #: 203 total cpu time spent up to now is 16.3 secs Computing kpt #: 204 total cpu time spent up to now is 16.3 secs Computing kpt #: 205 total cpu time spent up to now is 16.4 secs Computing kpt #: 206 total cpu time spent up to now is 16.5 secs Computing kpt #: 207 total cpu time spent up to now is 16.5 secs Computing kpt #: 208 total cpu time spent up to now is 16.6 secs Computing kpt #: 209 total cpu time spent up to now is 16.6 secs Computing kpt #: 210 total cpu time spent up to now is 16.7 secs Computing kpt #: 211 total cpu time spent up to now is 16.7 secs Computing kpt #: 212 total cpu time spent up to now is 16.8 secs Computing kpt #: 213 total cpu time spent up to now is 16.9 secs Computing kpt #: 214 total cpu time spent up to now is 16.9 secs Computing kpt #: 215 total cpu time spent up to now is 17.0 secs Computing kpt #: 216 total cpu time spent up to now is 17.1 secs Computing kpt #: 217 total cpu time spent up to now is 17.1 secs Computing kpt #: 218 total cpu time spent up to now is 17.2 secs Computing kpt #: 219 total cpu time spent up to now is 17.2 secs Computing kpt #: 220 total cpu time spent up to now is 17.3 secs Computing kpt #: 221 total cpu time spent up to now is 17.4 secs Computing kpt #: 222 total cpu time spent up to now is 17.4 secs Computing kpt #: 223 total cpu time spent up to now is 17.5 secs Computing kpt #: 224 total cpu time spent up to now is 17.6 secs Computing kpt #: 225 total cpu time spent up to now is 17.6 secs Computing kpt #: 226 total cpu time spent up to now is 17.7 secs Computing kpt #: 227 total cpu time spent up to now is 17.7 secs Computing kpt #: 228 total cpu time spent up to now is 17.8 secs Computing kpt #: 229 total cpu time spent up to now is 17.9 secs Computing kpt #: 230 total cpu time spent up to now is 17.9 secs Computing kpt #: 231 total cpu time spent up to now is 18.0 secs Computing kpt #: 232 total cpu time spent up to now is 18.1 secs Computing kpt #: 233 total cpu time spent up to now is 18.2 secs Computing kpt #: 234 total cpu time spent up to now is 18.2 secs Computing kpt #: 235 total cpu time spent up to now is 18.3 secs Computing kpt #: 236 total cpu time spent up to now is 18.4 secs Computing kpt #: 237 total cpu time spent up to now is 18.5 secs Computing kpt #: 238 total cpu time spent up to now is 18.6 secs Computing kpt #: 239 total cpu time spent up to now is 18.7 secs Computing kpt #: 240 total cpu time spent up to now is 18.7 secs Computing kpt #: 241 total cpu time spent up to now is 18.8 secs Computing kpt #: 242 total cpu time spent up to now is 18.9 secs Computing kpt #: 243 total cpu time spent up to now is 19.0 secs Computing kpt #: 244 total cpu time spent up to now is 19.0 secs Computing kpt #: 245 total cpu time spent up to now is 19.1 secs Computing kpt #: 246 total cpu time spent up to now is 19.1 secs Computing kpt #: 247 total cpu time spent up to now is 19.2 secs Computing kpt #: 248 total cpu time spent up to now is 19.2 secs Computing kpt #: 249 total cpu time spent up to now is 19.3 secs Computing kpt #: 250 total cpu time spent up to now is 19.4 secs Computing kpt #: 251 total cpu time spent up to now is 19.4 secs Computing kpt #: 252 total cpu time spent up to now is 19.5 secs Computing kpt #: 253 total cpu time spent up to now is 19.5 secs Computing kpt #: 254 total cpu time spent up to now is 19.6 secs Computing kpt #: 255 total cpu time spent up to now is 19.6 secs Computing kpt #: 256 total cpu time spent up to now is 19.7 secs Computing kpt #: 257 total cpu time spent up to now is 19.7 secs Computing kpt #: 258 total cpu time spent up to now is 19.8 secs Computing kpt #: 259 total cpu time spent up to now is 19.8 secs Computing kpt #: 260 total cpu time spent up to now is 19.9 secs Computing kpt #: 261 total cpu time spent up to now is 19.9 secs Computing kpt #: 262 total cpu time spent up to now is 20.0 secs Computing kpt #: 263 total cpu time spent up to now is 20.1 secs Computing kpt #: 264 total cpu time spent up to now is 20.1 secs Computing kpt #: 265 total cpu time spent up to now is 20.2 secs Computing kpt #: 266 total cpu time spent up to now is 20.2 secs Computing kpt #: 267 total cpu time spent up to now is 20.3 secs Computing kpt #: 268 total cpu time spent up to now is 20.3 secs Computing kpt #: 269 total cpu time spent up to now is 20.4 secs Computing kpt #: 270 total cpu time spent up to now is 20.4 secs Computing kpt #: 271 total cpu time spent up to now is 20.5 secs Computing kpt #: 272 total cpu time spent up to now is 20.5 secs Computing kpt #: 273 total cpu time spent up to now is 20.6 secs Computing kpt #: 274 total cpu time spent up to now is 20.7 secs Computing kpt #: 275 total cpu time spent up to now is 20.7 secs Computing kpt #: 276 total cpu time spent up to now is 20.8 secs Computing kpt #: 277 total cpu time spent up to now is 20.8 secs Computing kpt #: 278 total cpu time spent up to now is 20.9 secs Computing kpt #: 279 total cpu time spent up to now is 20.9 secs Computing kpt #: 280 total cpu time spent up to now is 21.0 secs Computing kpt #: 281 total cpu time spent up to now is 21.1 secs Computing kpt #: 282 total cpu time spent up to now is 21.1 secs Computing kpt #: 283 total cpu time spent up to now is 21.2 secs Computing kpt #: 284 total cpu time spent up to now is 21.2 secs Computing kpt #: 285 total cpu time spent up to now is 21.3 secs Computing kpt #: 286 total cpu time spent up to now is 21.4 secs Computing kpt #: 287 total cpu time spent up to now is 21.4 secs Computing kpt #: 288 total cpu time spent up to now is 21.5 secs Computing kpt #: 289 total cpu time spent up to now is 21.5 secs Computing kpt #: 290 total cpu time spent up to now is 21.6 secs Computing kpt #: 291 total cpu time spent up to now is 21.7 secs Computing kpt #: 292 total cpu time spent up to now is 21.7 secs Computing kpt #: 293 total cpu time spent up to now is 21.8 secs Computing kpt #: 294 total cpu time spent up to now is 21.9 secs Computing kpt #: 295 total cpu time spent up to now is 21.9 secs Computing kpt #: 296 total cpu time spent up to now is 22.0 secs Computing kpt #: 297 total cpu time spent up to now is 22.0 secs Computing kpt #: 298 total cpu time spent up to now is 22.1 secs Computing kpt #: 299 total cpu time spent up to now is 22.2 secs Computing kpt #: 300 total cpu time spent up to now is 22.2 secs Computing kpt #: 301 total cpu time spent up to now is 22.3 secs Computing kpt #: 302 total cpu time spent up to now is 22.3 secs Computing kpt #: 303 total cpu time spent up to now is 22.4 secs Computing kpt #: 304 total cpu time spent up to now is 22.5 secs Computing kpt #: 305 total cpu time spent up to now is 22.5 secs Computing kpt #: 306 total cpu time spent up to now is 22.6 secs Computing kpt #: 307 total cpu time spent up to now is 22.6 secs Computing kpt #: 308 total cpu time spent up to now is 22.7 secs Computing kpt #: 309 total cpu time spent up to now is 22.8 secs Computing kpt #: 310 total cpu time spent up to now is 22.8 secs Computing kpt #: 311 total cpu time spent up to now is 22.9 secs Computing kpt #: 312 total cpu time spent up to now is 23.0 secs Computing kpt #: 313 total cpu time spent up to now is 23.0 secs Computing kpt #: 314 total cpu time spent up to now is 23.1 secs Computing kpt #: 315 total cpu time spent up to now is 23.2 secs Computing kpt #: 316 total cpu time spent up to now is 23.2 secs Computing kpt #: 317 total cpu time spent up to now is 23.3 secs Computing kpt #: 318 total cpu time spent up to now is 23.4 secs Computing kpt #: 319 total cpu time spent up to now is 23.4 secs Computing kpt #: 320 total cpu time spent up to now is 23.5 secs Computing kpt #: 321 total cpu time spent up to now is 23.5 secs Computing kpt #: 322 total cpu time spent up to now is 23.6 secs Computing kpt #: 323 total cpu time spent up to now is 23.7 secs Computing kpt #: 324 total cpu time spent up to now is 23.8 secs Computing kpt #: 325 total cpu time spent up to now is 23.8 secs Computing kpt #: 326 total cpu time spent up to now is 23.9 secs Computing kpt #: 327 total cpu time spent up to now is 24.0 secs Computing kpt #: 328 total cpu time spent up to now is 24.1 secs Computing kpt #: 329 total cpu time spent up to now is 24.2 secs Computing kpt #: 330 total cpu time spent up to now is 24.2 secs Computing kpt #: 331 total cpu time spent up to now is 24.3 secs Computing kpt #: 332 total cpu time spent up to now is 24.4 secs Computing kpt #: 333 total cpu time spent up to now is 24.5 secs Computing kpt #: 334 total cpu time spent up to now is 24.6 secs Computing kpt #: 335 total cpu time spent up to now is 24.7 secs Computing kpt #: 336 total cpu time spent up to now is 24.8 secs Computing kpt #: 337 total cpu time spent up to now is 24.8 secs Computing kpt #: 338 total cpu time spent up to now is 24.9 secs Computing kpt #: 339 total cpu time spent up to now is 25.0 secs Computing kpt #: 340 total cpu time spent up to now is 25.1 secs Computing kpt #: 341 total cpu time spent up to now is 25.2 secs Computing kpt #: 342 total cpu time spent up to now is 25.3 secs Computing kpt #: 343 total cpu time spent up to now is 25.4 secs Computing kpt #: 344 total cpu time spent up to now is 25.5 secs Computing kpt #: 345 total cpu time spent up to now is 25.6 secs Computing kpt #: 346 total cpu time spent up to now is 25.7 secs Computing kpt #: 347 total cpu time spent up to now is 25.8 secs Computing kpt #: 348 total cpu time spent up to now is 25.9 secs Computing kpt #: 349 total cpu time spent up to now is 26.0 secs Computing kpt #: 350 total cpu time spent up to now is 26.1 secs ethr = 1.25E-07, avg # of iterations = 18.8 total cpu time spent up to now is 26.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -12.1557 -12.1557 -0.9995 -0.9995 -0.3274 -0.3274 0.1157 0.1157 0.1157 0.1157 0.5604 0.5604 8.3836 8.3836 8.3836 8.3836 k = 0.0094-0.0054 0.0077 ( 1917 PWs) bands (ev): -12.1552 -12.1552 -1.0114 -1.0114 -0.3225 -0.3225 0.1147 0.1147 0.1224 0.1224 0.5587 0.5587 8.3858 8.3859 8.3872 8.3878 k = 0.0189-0.0109 0.0154 ( 1917 PWs) bands (ev): -12.1537 -12.1537 -1.0455 -1.0455 -0.3101 -0.3101 0.1119 0.1119 0.1430 0.1430 0.5539 0.5539 8.3923 8.3923 8.3927 8.3927 k = 0.0283-0.0163 0.0231 ( 1929 PWs) bands (ev): -12.1512 -12.1512 -1.0973 -1.0973 -0.2947 -0.2947 0.1072 0.1072 0.1777 0.1777 0.5459 0.5459 8.4032 8.4037 8.4039 8.4209 k = 0.0377-0.0218 0.0308 ( 1929 PWs) bands (ev): -12.1477 -12.1477 -1.1619 -1.1619 -0.2810 -0.2810 0.1007 0.1007 0.2261 0.2261 0.5347 0.5347 8.4183 8.4183 8.4197 8.4197 k = 0.0472-0.0272 0.0385 ( 1937 PWs) bands (ev): -12.1433 -12.1433 -1.2353 -1.2353 -0.2714 -0.2714 0.0924 0.0924 0.2869 0.2869 0.5205 0.5205 8.4377 8.4377 8.4398 8.4398 k = 0.0566-0.0327 0.0462 ( 1937 PWs) bands (ev): -12.1378 -12.1378 -1.3148 -1.3148 -0.2668 -0.2668 0.0823 0.0823 0.3581 0.3581 0.5034 0.5034 8.4613 8.4613 8.4644 8.4644 k = 0.0660-0.0381 0.0539 ( 1941 PWs) bands (ev): -12.1314 -12.1314 -1.3983 -1.3983 -0.2669 -0.2669 0.0706 0.0706 0.4374 0.4374 0.4834 0.4834 8.4891 8.4891 8.4933 8.4933 k = 0.0755-0.0436 0.0616 ( 1941 PWs) bands (ev): -12.1241 -12.1241 -1.4844 -1.4844 -0.2710 -0.2710 0.0572 0.0572 0.4609 0.4609 0.5229 0.5229 8.5211 8.5211 8.5264 8.5264 k = 0.0849-0.0490 0.0693 ( 1941 PWs) bands (ev): -12.1158 -12.1158 -1.5723 -1.5723 -0.2785 -0.2785 0.0422 0.0422 0.4358 0.4358 0.6131 0.6131 8.5570 8.5570 8.5637 8.5637 k = 0.0943-0.0545 0.0770 ( 1941 PWs) bands (ev): -12.1066 -12.1066 -1.6611 -1.6611 -0.2889 -0.2889 0.0258 0.0258 0.4084 0.4084 0.7066 0.7066 8.5970 8.5970 8.6052 8.6052 k = 0.1038-0.0599 0.0847 ( 1941 PWs) bands (ev): -12.0965 -12.0965 -1.7505 -1.7505 -0.3016 -0.3016 0.0081 0.0081 0.3789 0.3789 0.8027 0.8027 8.6408 8.6408 8.6506 8.6506 k = 0.1132-0.0654 0.0924 ( 1949 PWs) bands (ev): -12.0856 -12.0856 -1.8399 -1.8399 -0.3163 -0.3163 -0.0110 -0.0110 0.3474 0.3474 0.9007 0.9007 8.6885 8.6885 8.7000 8.7000 k = 0.1226-0.0708 0.1001 ( 1949 PWs) bands (ev): -12.0739 -12.0739 -1.9292 -1.9292 -0.3328 -0.3328 -0.0313 -0.0313 0.3142 0.3142 1.0000 1.0000 8.7399 8.7399 8.7533 8.7533 k = 0.1321-0.0763 0.1078 ( 1949 PWs) bands (ev): -12.0613 -12.0613 -2.0181 -2.0181 -0.3509 -0.3509 -0.0526 -0.0526 0.2795 0.2795 1.1002 1.1002 8.7949 8.7949 8.8102 8.8102 k = 0.1415-0.0817 0.1155 ( 1953 PWs) bands (ev): -12.0480 -12.0480 -2.1064 -2.1064 -0.3702 -0.3702 -0.0750 -0.0750 0.2434 0.2434 1.2009 1.2009 8.8535 8.8535 8.8708 8.8708 k = 0.1509-0.0871 0.1232 ( 1960 PWs) bands (ev): -12.0340 -12.0340 -2.1938 -2.1938 -0.3906 -0.3906 -0.0982 -0.0982 0.2061 0.2061 1.3020 1.3020 8.9156 8.9156 8.9350 8.9350 k = 0.1604-0.0926 0.1309 ( 1960 PWs) bands (ev): -12.0192 -12.0192 -2.2803 -2.2803 -0.4120 -0.4120 -0.1222 -0.1222 0.1679 0.1679 1.4032 1.4032 8.8466 8.8466 8.9811 8.9811 k = 0.1698-0.0980 0.1387 ( 1960 PWs) bands (ev): -12.0039 -12.0039 -2.3658 -2.3658 -0.4343 -0.4343 -0.1469 -0.1469 0.1289 0.1289 1.5042 1.5042 8.6737 8.6737 9.0498 9.0498 k = 0.1792-0.1035 0.1464 ( 1960 PWs) bands (ev): -11.9879 -11.9879 -2.4501 -2.4501 -0.4573 -0.4573 -0.1722 -0.1722 0.0892 0.0892 1.6050 1.6050 8.5037 8.5037 9.1218 9.1218 k = 0.1887-0.1089 0.1541 ( 1960 PWs) bands (ev): -11.9713 -11.9713 -2.5332 -2.5332 -0.4808 -0.4808 -0.1979 -0.1979 0.0492 0.0492 1.7053 1.7053 8.3369 8.3369 9.1968 9.1968 k = 0.1981-0.1144 0.1618 ( 1956 PWs) bands (ev): -11.9542 -11.9542 -2.6149 -2.6149 -0.5048 -0.5048 -0.2240 -0.2240 0.0089 0.0089 1.8049 1.8049 8.1735 8.1735 9.2749 9.2749 k = 0.2075-0.1198 0.1695 ( 1956 PWs) bands (ev): -11.9367 -11.9367 -2.6951 -2.6951 -0.5291 -0.5291 -0.2503 -0.2503 -0.0315 -0.0315 1.9038 1.9038 8.0138 8.0138 9.3559 9.3559 k = 0.2170-0.1253 0.1772 ( 1964 PWs) bands (ev): -11.9187 -11.9187 -2.7738 -2.7738 -0.5536 -0.5536 -0.2768 -0.2768 -0.0721 -0.0721 2.0019 2.0019 7.8579 7.8579 9.4397 9.4397 k = 0.2264-0.1307 0.1849 ( 1964 PWs) bands (ev): -11.9004 -11.9004 -2.8509 -2.8509 -0.5783 -0.5783 -0.3033 -0.3033 -0.1123 -0.1123 2.0989 2.0989 7.7059 7.7059 9.5263 9.5263 k = 0.2358-0.1362 0.1926 ( 1964 PWs) bands (ev): -11.8818 -11.8818 -2.9263 -2.9263 -0.6030 -0.6030 -0.3298 -0.3298 -0.1522 -0.1522 2.1947 2.1947 7.5581 7.5581 9.6156 9.6156 k = 0.2453-0.1416 0.2003 ( 1964 PWs) bands (ev): -11.8630 -11.8630 -2.9999 -2.9999 -0.6276 -0.6276 -0.3561 -0.3561 -0.1917 -0.1917 2.2892 2.2892 7.4144 7.4144 9.7075 9.7075 k = 0.2547-0.1471 0.2080 ( 1964 PWs) bands (ev): -11.8440 -11.8440 -3.0717 -3.0717 -0.6521 -0.6521 -0.3823 -0.3823 -0.2306 -0.2306 2.3824 2.3824 7.2750 7.2750 9.8019 9.8019 k = 0.2642-0.1525 0.2157 ( 1964 PWs) bands (ev): -11.8249 -11.8249 -3.1416 -3.1416 -0.6764 -0.6764 -0.4081 -0.4081 -0.2689 -0.2689 2.4740 2.4740 7.1400 7.1400 9.8988 9.8988 k = 0.2736-0.1580 0.2234 ( 1952 PWs) bands (ev): -11.8057 -11.8057 -3.2095 -3.2095 -0.7003 -0.7003 -0.4335 -0.4335 -0.3063 -0.3063 2.5639 2.5639 7.0094 7.0094 9.9981 9.9981 k = 0.2830-0.1634 0.2311 ( 1960 PWs) bands (ev): -11.7865 -11.7865 -3.2754 -3.2754 -0.7238 -0.7238 -0.4585 -0.4585 -0.3428 -0.3428 2.6520 2.6520 6.8833 6.8833 10.0996 10.0996 k = 0.2925-0.1688 0.2388 ( 1960 PWs) bands (ev): -11.7675 -11.7675 -3.3392 -3.3392 -0.7469 -0.7469 -0.4830 -0.4830 -0.3784 -0.3784 2.7383 2.7383 6.7618 6.7618 10.2034 10.2034 k = 0.3019-0.1743 0.2465 ( 1960 PWs) bands (ev): -11.7486 -11.7486 -3.4007 -3.4007 -0.7693 -0.7693 -0.5068 -0.5068 -0.4130 -0.4130 2.8225 2.8225 6.6450 6.6450 10.3093 10.3093 k = 0.3113-0.1797 0.2542 ( 1960 PWs) bands (ev): -11.7299 -11.7299 -3.4600 -3.4600 -0.7912 -0.7912 -0.5299 -0.5299 -0.4464 -0.4464 2.9045 2.9045 6.5328 6.5328 10.4173 10.4173 k = 0.3208-0.1852 0.2619 ( 1960 PWs) bands (ev): -11.7115 -11.7115 -3.5170 -3.5170 -0.8124 -0.8124 -0.5523 -0.5523 -0.4786 -0.4786 2.9842 2.9842 6.4253 6.4253 10.5272 10.5272 k = 0.3302-0.1906 0.2696 ( 1948 PWs) bands (ev): -11.6935 -11.6935 -3.5716 -3.5716 -0.8329 -0.8329 -0.5739 -0.5739 -0.5094 -0.5094 3.0616 3.0616 6.3226 6.3226 10.6389 10.6389 k = 0.3396-0.1961 0.2773 ( 1952 PWs) bands (ev): -11.6760 -11.6760 -3.6237 -3.6237 -0.8525 -0.8525 -0.5947 -0.5947 -0.5390 -0.5390 3.1362 3.1362 6.2247 6.2247 10.7524 10.7524 k = 0.3491-0.2015 0.2850 ( 1960 PWs) bands (ev): -11.6590 -11.6590 -3.6732 -3.6732 -0.8713 -0.8713 -0.6145 -0.6145 -0.5672 -0.5672 3.2082 3.2082 6.1316 6.1316 10.8674 10.8674 k = 0.3585-0.2070 0.2927 ( 1960 PWs) bands (ev): -11.6426 -11.6426 -3.7202 -3.7202 -0.8892 -0.8892 -0.6334 -0.6334 -0.5939 -0.5939 3.2773 3.2773 6.0435 6.0435 10.9838 10.9838 k = 0.3679-0.2124 0.3004 ( 1956 PWs) bands (ev): -11.6268 -11.6268 -3.7645 -3.7645 -0.9062 -0.9062 -0.6512 -0.6512 -0.6191 -0.6191 3.3434 3.3434 5.9603 5.9603 11.1015 11.1015 k = 0.3774-0.2179 0.3081 ( 1956 PWs) bands (ev): -11.6118 -11.6118 -3.8060 -3.8060 -0.9222 -0.9222 -0.6680 -0.6680 -0.6427 -0.6427 3.4063 3.4063 5.8821 5.8821 11.2201 11.2201 k = 0.3868-0.2233 0.3158 ( 1964 PWs) bands (ev): -11.5976 -11.5976 -3.8448 -3.8448 -0.9371 -0.9371 -0.6838 -0.6838 -0.6649 -0.6649 3.4658 3.4658 5.8090 5.8090 11.3394 11.3394 k = 0.3962-0.2288 0.3235 ( 1964 PWs) bands (ev): -11.5842 -11.5842 -3.8807 -3.8807 -0.9510 -0.9510 -0.6984 -0.6984 -0.6853 -0.6853 3.5217 3.5217 5.7409 5.7409 11.4590 11.4590 k = 0.4057-0.2342 0.3312 ( 1956 PWs) bands (ev): -11.5718 -11.5718 -3.9137 -3.9137 -0.9638 -0.9638 -0.7118 -0.7118 -0.7040 -0.7040 3.5739 3.5739 5.6781 5.6781 11.5783 11.5783 k = 0.4151-0.2397 0.3389 ( 1956 PWs) bands (ev): -11.5604 -11.5604 -3.9437 -3.9437 -0.9754 -0.9754 -0.7240 -0.7240 -0.7210 -0.7210 3.6222 3.6222 5.6207 5.6207 11.6968 11.6968 k = 0.4245-0.2451 0.3466 ( 1956 PWs) bands (ev): -11.5500 -11.5500 -3.9708 -3.9708 -0.9859 -0.9859 -0.7364 -0.7364 -0.7351 -0.7351 3.6663 3.6663 5.5686 5.5686 11.8134 11.8134 k = 0.4340-0.2505 0.3543 ( 1960 PWs) bands (ev): -11.5407 -11.5407 -3.9947 -3.9947 -0.9952 -0.9952 -0.7499 -0.7499 -0.7448 -0.7448 3.7060 3.7060 5.5221 5.5221 11.9272 11.9272 k = 0.4434-0.2560 0.3620 ( 1952 PWs) bands (ev): -11.5325 -11.5325 -4.0156 -4.0156 -1.0033 -1.0033 -0.7617 -0.7617 -0.7534 -0.7534 3.7411 3.7411 5.4814 5.4814 12.0364 12.0364 k = 0.4528-0.2614 0.3697 ( 1956 PWs) bands (ev): -11.5256 -11.5256 -4.0333 -4.0333 -1.0103 -1.0103 -0.7717 -0.7717 -0.7606 -0.7606 3.7713 3.7713 5.4465 5.4465 12.1389 12.1389 k = 0.4623-0.2669 0.3774 ( 1952 PWs) bands (ev): -11.5198 -11.5198 -4.0478 -4.0478 -1.0159 -1.0159 -0.7799 -0.7799 -0.7665 -0.7665 3.7964 3.7964 5.4176 5.4176 12.2319 12.2319 k = 0.4717-0.2723 0.3851 ( 1952 PWs) bands (ev): -11.5153 -11.5153 -4.0591 -4.0591 -1.0203 -1.0203 -0.7864 -0.7864 -0.7712 -0.7712 3.8163 3.8163 5.3950 5.3950 12.3116 12.3116 k = 0.4811-0.2778 0.3928 ( 1964 PWs) bands (ev): -11.5121 -11.5121 -4.0672 -4.0672 -1.0235 -1.0235 -0.7910 -0.7910 -0.7745 -0.7745 3.8306 3.8306 5.3787 5.3787 12.3735 12.3735 k = 0.4906-0.2832 0.4005 ( 1964 PWs) bands (ev): -11.5101 -11.5101 -4.0721 -4.0721 -1.0254 -1.0254 -0.7938 -0.7938 -0.7765 -0.7765 3.8392 3.8392 5.3688 5.3688 12.4132 12.4132 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -11.5095 -11.5095 -4.0737 -4.0737 -1.0260 -1.0260 -0.7947 -0.7947 -0.7772 -0.7772 3.8421 3.8421 5.3655 5.3655 12.4269 12.4269 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -11.5095 -11.5095 -4.0737 -4.0737 -1.0260 -1.0260 -0.7947 -0.7947 -0.7772 -0.7772 3.8421 3.8421 5.3655 5.3655 12.4269 12.4269 k = 0.5000-0.2780 0.4158 ( 1964 PWs) bands (ev): -11.5095 -11.5095 -4.0726 -4.0726 -1.0512 -1.0512 -0.8477 -0.8477 -0.6983 -0.6983 3.8397 3.8397 5.3689 5.3689 12.4164 12.4164 k = 0.5000-0.2673 0.4234 ( 1964 PWs) bands (ev): -11.5095 -11.5095 -4.0690 -4.0690 -1.1180 -1.1180 -0.8785 -0.8785 -0.5986 -0.5986 3.8324 3.8324 5.3790 5.3790 12.3773 12.3773 k = 0.5000-0.2566 0.4309 ( 1960 PWs) bands (ev): -11.5094 -11.5094 -4.0632 -4.0632 -1.2060 -1.2060 -0.8930 -0.8930 -0.4927 -0.4927 3.8203 3.8203 5.3958 5.3958 12.2991 12.2991 k = 0.5000-0.2459 0.4385 ( 1956 PWs) bands (ev): -11.5094 -11.5094 -4.0550 -4.0550 -1.3017 -1.3017 -0.9018 -0.9018 -0.3834 -0.3834 3.8033 3.8033 5.4192 5.4192 12.1865 12.1865 k = 0.5000-0.2352 0.4460 ( 1954 PWs) bands (ev): -11.5093 -11.5093 -4.0444 -4.0444 -1.4000 -1.4000 -0.9087 -0.9087 -0.2719 -0.2719 3.7816 3.7816 5.4490 5.4490 12.0496 12.0496 k = 0.5000-0.2245 0.4536 ( 1948 PWs) bands (ev): -11.5092 -11.5092 -4.0315 -4.0315 -1.4987 -1.4987 -0.9154 -0.9154 -0.1588 -0.1588 3.7551 3.7551 5.4853 5.4853 11.8962 11.8962 k = 0.5000-0.2138 0.4612 ( 1944 PWs) bands (ev): -11.5091 -11.5091 -4.0163 -4.0163 -1.5970 -1.5970 -0.9222 -0.9222 -0.0445 -0.0445 3.7239 3.7239 5.5278 5.5278 11.7316 11.7316 k = 0.5000-0.2031 0.4687 ( 1944 PWs) bands (ev): -11.5089 -11.5089 -3.9987 -3.9987 -1.6944 -1.6944 -0.9293 -0.9293 0.0708 0.0708 3.6880 3.6880 5.5763 5.5763 11.5595 11.5595 k = 0.5000-0.1925 0.4763 ( 1940 PWs) bands (ev): -11.5088 -11.5088 -3.9788 -3.9788 -1.7907 -1.7907 -0.9367 -0.9367 0.1868 0.1868 3.6476 3.6476 5.6307 5.6307 11.3827 11.3827 k = 0.5000-0.1818 0.4838 ( 1948 PWs) bands (ev): -11.5087 -11.5087 -3.9566 -3.9566 -1.8855 -1.8855 -0.9445 -0.9445 0.3034 0.3034 3.6026 3.6026 5.6906 5.6906 11.2031 11.2031 k = 0.5000-0.1711 0.4914 ( 1948 PWs) bands (ev): -11.5085 -11.5085 -3.9321 -3.9321 -1.9789 -1.9789 -0.9525 -0.9525 0.4205 0.4205 3.5532 3.5532 5.7558 5.7558 11.0222 11.0222 k = 0.5000-0.1604 0.4990 ( 1948 PWs) bands (ev): -11.5084 -11.5084 -3.9053 -3.9053 -2.0706 -2.0706 -0.9607 -0.9607 0.5379 0.5379 3.4995 3.4995 5.8260 5.8260 10.8414 10.8414 k = 0.5000-0.1497 0.5065 ( 1942 PWs) bands (ev): -11.5082 -11.5082 -3.8761 -3.8761 -2.1607 -2.1607 -0.9690 -0.9690 0.6555 0.6555 3.4415 3.4415 5.9007 5.9007 10.6617 10.6617 k = 0.5000-0.1390 0.5141 ( 1948 PWs) bands (ev): -11.5080 -11.5080 -3.8447 -3.8447 -2.2490 -2.2490 -0.9772 -0.9772 0.7732 0.7732 3.3794 3.3794 5.9796 5.9796 10.4840 10.4840 k = 0.5000-0.1283 0.5217 ( 1940 PWs) bands (ev): -11.5079 -11.5079 -3.8110 -3.8110 -2.3356 -2.3356 -0.9853 -0.9853 0.8908 0.8908 3.3133 3.3133 6.0621 6.0621 10.3092 10.3092 k = 0.5000-0.1176 0.5292 ( 1936 PWs) bands (ev): -11.5077 -11.5077 -3.7750 -3.7750 -2.4203 -2.4203 -0.9932 -0.9932 1.0080 1.0080 3.2433 3.2433 6.1477 6.1477 10.1382 10.1382 k = 0.5000-0.1069 0.5368 ( 1936 PWs) bands (ev): -11.5076 -11.5076 -3.7368 -3.7368 -2.5031 -2.5031 -1.0008 -1.0008 1.1250 1.1250 3.1696 3.1696 6.2355 6.2355 9.9719 9.9719 k = 0.5000-0.0962 0.5443 ( 1940 PWs) bands (ev): -11.5074 -11.5074 -3.6964 -3.6964 -2.5840 -2.5840 -1.0080 -1.0080 1.2413 1.2413 3.0923 3.0923 6.3248 6.3248 9.8114 9.8114 k = 0.5000-0.0855 0.5519 ( 1936 PWs) bands (ev): -11.5073 -11.5073 -3.6537 -3.6537 -2.6629 -2.6629 -1.0146 -1.0146 1.3570 1.3570 3.0116 3.0116 6.4143 6.4143 9.6580 9.6580 k = 0.5000-0.0748 0.5595 ( 1934 PWs) bands (ev): -11.5072 -11.5072 -3.6089 -3.6089 -2.7397 -2.7397 -1.0207 -1.0207 1.4717 1.4717 2.9277 2.9277 6.5027 6.5027 9.5130 9.5130 k = 0.5000-0.0642 0.5670 ( 1934 PWs) bands (ev): -11.5071 -11.5071 -3.5620 -3.5620 -2.8144 -2.8144 -1.0261 -1.0261 1.5854 1.5854 2.8407 2.8407 6.5883 6.5883 9.3783 9.3783 k = 0.5000-0.0535 0.5746 ( 1934 PWs) bands (ev): -11.5070 -11.5070 -3.5130 -3.5130 -2.8869 -2.8869 -1.0308 -1.0308 1.6976 1.6976 2.7511 2.7511 6.6688 6.6688 9.2562 9.2562 k = 0.5000-0.0428 0.5821 ( 1934 PWs) bands (ev): -11.5069 -11.5069 -3.4622 -3.4622 -2.9569 -2.9569 -1.0347 -1.0347 1.8081 1.8081 2.6591 2.6591 6.7416 6.7416 9.1493 9.1493 k = 0.5000-0.0321 0.5897 ( 1934 PWs) bands (ev): -11.5068 -11.5068 -3.4100 -3.4100 -3.0242 -3.0242 -1.0378 -1.0378 1.9160 1.9160 2.5654 2.5654 6.8035 6.8035 9.0608 9.0608 k = 0.5000-0.0214 0.5973 ( 1926 PWs) bands (ev): -11.5068 -11.5068 -3.3572 -3.3572 -3.0877 -3.0877 -1.0400 -1.0400 2.0199 2.0199 2.4719 2.4719 6.8512 6.8512 8.9942 8.9942 k = 0.5000-0.0107 0.6048 ( 1920 PWs) bands (ev): -11.5067 -11.5067 -3.3076 -3.3076 -3.1437 -3.1437 -1.0413 -1.0413 2.1136 2.1136 2.3843 2.3843 6.8814 6.8814 8.9526 8.9526 k = 0.5000 0.0000 0.6124 ( 1912 PWs) bands (ev): -11.5067 -11.5067 -3.2806 -3.2806 -3.1728 -3.1728 -1.0418 -1.0418 2.1641 2.1641 2.3359 2.3359 6.8918 6.8918 8.9384 8.9384 k = 0.5000 0.0000 0.6124 ( 1912 PWs) bands (ev): -11.5067 -11.5067 -3.2806 -3.2806 -3.1728 -3.1728 -1.0418 -1.0418 2.1641 2.1641 2.3359 2.3359 6.8918 6.8918 8.9384 8.9384 k = 0.4934 0.0114 0.6124 ( 1923 PWs) bands (ev): -11.5069 -11.5069 -3.2953 -3.2953 -3.1568 -3.1568 -1.0405 -1.0405 2.1353 2.1353 2.3627 2.3627 6.8876 6.8876 8.9469 8.9469 k = 0.4868 0.0228 0.6124 ( 1931 PWs) bands (ev): -11.5073 -11.5073 -3.3256 -3.3256 -3.1228 -3.1228 -1.0367 -1.0367 2.0740 2.0740 2.4181 2.4181 6.8752 6.8752 8.9721 8.9721 k = 0.4803 0.0342 0.6124 ( 1933 PWs) bands (ev): -11.5079 -11.5079 -3.3594 -3.3594 -3.0833 -3.0833 -1.0302 -1.0302 2.0017 2.0017 2.4805 2.4805 6.8556 6.8556 9.0133 9.0133 k = 0.4737 0.0456 0.6124 ( 1933 PWs) bands (ev): -11.5088 -11.5088 -3.3930 -3.3930 -3.0423 -3.0423 -1.0208 -1.0208 1.9248 1.9248 2.5439 2.5439 6.8300 6.8300 9.0693 9.0693 k = 0.4671 0.0570 0.6124 ( 1931 PWs) bands (ev): -11.5098 -11.5098 -3.4252 -3.4252 -3.0013 -3.0013 -1.0085 -1.0085 1.8455 1.8455 2.6062 2.6062 6.7999 6.7999 9.1387 9.1387 k = 0.4605 0.0684 0.6124 ( 1933 PWs) bands (ev): -11.5109 -11.5109 -3.4558 -3.4558 -2.9612 -2.9612 -0.9933 -0.9933 1.7650 1.7650 2.6663 2.6663 6.7668 6.7668 9.2201 9.2201 k = 0.4539 0.0798 0.6124 ( 1933 PWs) bands (ev): -11.5121 -11.5121 -3.4843 -3.4843 -2.9225 -2.9225 -0.9752 -0.9752 1.6842 1.6842 2.7237 2.7237 6.7319 6.7319 9.3122 9.3122 k = 0.4474 0.0912 0.6124 ( 1933 PWs) bands (ev): -11.5133 -11.5133 -3.5107 -3.5107 -2.8858 -2.8858 -0.9544 -0.9544 1.6039 1.6039 2.7779 2.7779 6.6965 6.6965 9.4135 9.4135 k = 0.4408 0.1026 0.6124 ( 1925 PWs) bands (ev): -11.5146 -11.5146 -3.5349 -3.5349 -2.8514 -2.8514 -0.9312 -0.9312 1.5249 1.5249 2.8287 2.8287 6.6616 6.6616 9.5231 9.5231 k = 0.4342 0.1140 0.6124 ( 1931 PWs) bands (ev): -11.5158 -11.5158 -3.5569 -3.5569 -2.8197 -2.8197 -0.9059 -0.9059 1.4481 1.4481 2.8756 2.8756 6.6281 6.6281 9.6399 9.6399 k = 0.4276 0.1253 0.6124 ( 1931 PWs) bands (ev): -11.5170 -11.5170 -3.5766 -3.5766 -2.7908 -2.7908 -0.8792 -0.8792 1.3744 1.3744 2.9184 2.9184 6.5967 6.5967 9.7629 9.7629 k = 0.4211 0.1367 0.6124 ( 1933 PWs) bands (ev): -11.5180 -11.5180 -3.5941 -3.5941 -2.7650 -2.7650 -0.8518 -0.8518 1.3049 1.3049 2.9569 2.9569 6.5679 6.5679 9.8915 9.8915 k = 0.4145 0.1481 0.6124 ( 1929 PWs) bands (ev): -11.5190 -11.5190 -3.6093 -3.6093 -2.7424 -2.7424 -0.8246 -0.8246 1.2407 1.2407 2.9907 2.9907 6.5422 6.5422 10.0249 10.0249 k = 0.4079 0.1595 0.6124 ( 1927 PWs) bands (ev): -11.5199 -11.5199 -3.6221 -3.6221 -2.7232 -2.7232 -0.7986 -0.7986 1.1832 1.1832 3.0198 3.0198 6.5199 6.5199 10.1626 10.1626 k = 0.4013 0.1709 0.6124 ( 1924 PWs) bands (ev): -11.5207 -11.5207 -3.6326 -3.6326 -2.7074 -2.7074 -0.7750 -0.7750 1.1336 1.1336 3.0438 3.0438 6.5014 6.5014 10.3039 10.3039 k = 0.3947 0.1823 0.6124 ( 1928 PWs) bands (ev): -11.5213 -11.5213 -3.6408 -3.6408 -2.6952 -2.6952 -0.7549 -0.7549 1.0932 1.0932 3.0627 3.0627 6.4868 6.4868 10.4481 10.4481 k = 0.3882 0.1937 0.6124 ( 1932 PWs) bands (ev): -11.5217 -11.5217 -3.6467 -3.6467 -2.6864 -2.6864 -0.7396 -0.7396 1.0633 1.0633 3.0762 3.0762 6.4763 6.4763 10.5947 10.5947 k = 0.3816 0.2051 0.6124 ( 1932 PWs) bands (ev): -11.5220 -11.5220 -3.6502 -3.6502 -2.6811 -2.6811 -0.7300 -0.7300 1.0449 1.0449 3.0844 3.0844 6.4700 6.4700 10.7420 10.7420 k = 0.3750 0.2165 0.6124 ( 1926 PWs) bands (ev): -11.5221 -11.5221 -3.6513 -3.6513 -2.6794 -2.6794 -0.7267 -0.7267 1.0387 1.0387 3.0871 3.0871 6.4678 6.4678 10.8619 10.8619 k = 0.3750 0.2165 0.6124 ( 1926 PWs) bands (ev): -11.5221 -11.5221 -3.6513 -3.6513 -2.6794 -2.6794 -0.7267 -0.7267 1.0387 1.0387 3.0871 3.0871 6.4678 6.4678 10.8619 10.8619 k = 0.3683 0.2126 0.6014 ( 1930 PWs) bands (ev): -11.5252 -11.5252 -3.6057 -3.6057 -2.7491 -2.7491 -0.7091 -0.7091 1.1156 1.1156 3.0170 3.0170 6.5693 6.5693 10.7728 10.7728 k = 0.3616 0.2088 0.5905 ( 1930 PWs) bands (ev): -11.5288 -11.5288 -3.5578 -3.5578 -2.8149 -2.8149 -0.6909 -0.6909 1.1893 1.1893 2.9455 2.9455 6.6709 6.6709 10.6854 10.6854 k = 0.3549 0.2049 0.5796 ( 1930 PWs) bands (ev): -11.5329 -11.5329 -3.5080 -3.5080 -2.8766 -2.8766 -0.6721 -0.6721 1.2598 1.2598 2.8727 2.8727 6.7718 6.7718 10.6004 10.6004 k = 0.3482 0.2010 0.5686 ( 1926 PWs) bands (ev): -11.5376 -11.5376 -3.4561 -3.4561 -2.9339 -2.9339 -0.6529 -0.6529 1.3270 1.3270 2.7990 2.7990 6.8709 6.8709 10.5181 10.5181 k = 0.3415 0.1972 0.5577 ( 1927 PWs) bands (ev): -11.5429 -11.5429 -3.4026 -3.4026 -2.9865 -2.9865 -0.6333 -0.6333 1.3908 1.3908 2.7245 2.7245 6.9674 6.9674 10.4391 10.4391 k = 0.3348 0.1933 0.5468 ( 1935 PWs) bands (ev): -11.5488 -11.5488 -3.3479 -3.3479 -3.0339 -3.0339 -0.6134 -0.6134 1.4511 1.4511 2.6494 2.6494 7.0602 7.0602 10.3637 10.3637 k = 0.3281 0.1894 0.5358 ( 1935 PWs) bands (ev): -11.5554 -11.5554 -3.2934 -3.2934 -3.0747 -3.0747 -0.5931 -0.5931 1.5079 1.5079 2.5740 2.5740 7.1485 7.1485 10.2920 10.2920 k = 0.3214 0.1856 0.5249 ( 1935 PWs) bands (ev): -11.5626 -11.5626 -3.2437 -3.2437 -3.1042 -3.1042 -0.5727 -0.5727 1.5610 1.5610 2.4985 2.4985 7.2315 7.2315 10.2242 10.2242 k = 0.3147 0.1817 0.5140 ( 1939 PWs) bands (ev): -11.5705 -11.5705 -3.2157 -3.2157 -3.1054 -3.1054 -0.5520 -0.5520 1.6103 1.6103 2.4230 2.4230 7.3088 7.3088 10.1605 10.1605 k = 0.3080 0.1778 0.5030 ( 1939 PWs) bands (ev): -11.5790 -11.5790 -3.2220 -3.2220 -3.0658 -3.0658 -0.5312 -0.5312 1.6557 1.6557 2.3479 2.3479 7.3799 7.3799 10.1011 10.1011 k = 0.3013 0.1740 0.4921 ( 1937 PWs) bands (ev): -11.5883 -11.5883 -3.2410 -3.2410 -3.0070 -3.0070 -0.5104 -0.5104 1.6969 1.6969 2.2733 2.2733 7.4448 7.4448 10.0461 10.0461 k = 0.2946 0.1701 0.4811 ( 1943 PWs) bands (ev): -11.5982 -11.5982 -3.2603 -3.2603 -2.9414 -2.9414 -0.4896 -0.4896 1.7335 1.7335 2.1998 2.1998 7.5037 7.5037 9.9955 9.9955 k = 0.2879 0.1662 0.4702 ( 1943 PWs) bands (ev): -11.6089 -11.6089 -3.2768 -3.2768 -2.8721 -2.8721 -0.4688 -0.4688 1.7649 1.7649 2.1281 2.1281 7.5570 7.5570 9.9496 9.9496 k = 0.2812 0.1624 0.4593 ( 1943 PWs) bands (ev): -11.6203 -11.6203 -3.2894 -3.2894 -2.8001 -2.8001 -0.4482 -0.4482 1.7896 1.7896 2.0595 2.0595 7.6054 7.6054 9.9083 9.9083 k = 0.2746 0.1585 0.4483 ( 1943 PWs) bands (ev): -11.6323 -11.6323 -3.2979 -3.2979 -2.7260 -2.7260 -0.4277 -0.4277 1.8043 1.8043 1.9975 1.9975 7.6496 7.6496 9.8718 9.8718 k = 0.2679 0.1546 0.4374 ( 1943 PWs) bands (ev): -11.6450 -11.6450 -3.3020 -3.3020 -2.6498 -2.6498 -0.4075 -0.4075 1.8005 1.8005 1.9505 1.9505 7.6905 7.6905 9.8401 9.8401 k = 0.2612 0.1508 0.4265 ( 1943 PWs) bands (ev): -11.6583 -11.6583 -3.3017 -3.3017 -2.5718 -2.5718 -0.3875 -0.3875 1.7687 1.7687 1.9282 1.9282 7.7290 7.7290 9.8134 9.8134 k = 0.2545 0.1469 0.4155 ( 1947 PWs) bands (ev): -11.6722 -11.6722 -3.2969 -3.2969 -2.4921 -2.4921 -0.3679 -0.3679 1.7157 1.7157 1.9236 1.9236 7.7661 7.7661 9.7916 9.7916 k = 0.2478 0.1430 0.4046 ( 1947 PWs) bands (ev): -11.6867 -11.6867 -3.2878 -3.2878 -2.4108 -2.4108 -0.3487 -0.3487 1.6541 1.6541 1.9244 1.9244 7.8024 7.8024 9.7750 9.7750 k = 0.2411 0.1392 0.3937 ( 1943 PWs) bands (ev): -11.7018 -11.7018 -3.2741 -3.2741 -2.3280 -2.3280 -0.3299 -0.3299 1.5898 1.5898 1.9245 1.9245 7.8389 7.8389 9.7634 9.7634 k = 0.2344 0.1353 0.3827 ( 1939 PWs) bands (ev): -11.7173 -11.7173 -3.2561 -3.2561 -2.2438 -2.2438 -0.3116 -0.3116 1.5248 1.5248 1.9220 1.9220 7.8762 7.8762 9.7571 9.7571 k = 0.2277 0.1315 0.3718 ( 1941 PWs) bands (ev): -11.7333 -11.7333 -3.2338 -3.2338 -2.1583 -2.1583 -0.2938 -0.2938 1.4603 1.4603 1.9158 1.9158 7.9148 7.9148 9.7559 9.7559 k = 0.2210 0.1276 0.3609 ( 1945 PWs) bands (ev): -11.7497 -11.7497 -3.2072 -3.2072 -2.0717 -2.0717 -0.2766 -0.2766 1.3966 1.3966 1.9056 1.9056 7.9552 7.9552 9.7600 9.7600 k = 0.2143 0.1237 0.3499 ( 1949 PWs) bands (ev): -11.7665 -11.7665 -3.1764 -3.1764 -1.9839 -1.9839 -0.2599 -0.2599 1.3341 1.3341 1.8912 1.8912 7.9977 7.9977 9.7693 9.7693 k = 0.2076 0.1199 0.3390 ( 1947 PWs) bands (ev): -11.7836 -11.7836 -3.1414 -3.1414 -1.8953 -1.8953 -0.2438 -0.2438 1.2729 1.2729 1.8725 1.8725 8.0426 8.0426 9.7026 9.7026 k = 0.2009 0.1160 0.3281 ( 1947 PWs) bands (ev): -11.8009 -11.8009 -3.1024 -3.1024 -1.8058 -1.8058 -0.2283 -0.2283 1.2133 1.2133 1.8493 1.8493 8.0899 8.0899 9.6199 9.6199 k = 0.1942 0.1121 0.3171 ( 1947 PWs) bands (ev): -11.8183 -11.8183 -3.0595 -3.0595 -1.7157 -1.7157 -0.2135 -0.2135 1.1552 1.1552 1.8219 1.8219 8.1396 8.1396 9.5399 9.5399 k = 0.1875 0.1083 0.3062 ( 1943 PWs) bands (ev): -11.8360 -11.8360 -3.0127 -3.0127 -1.6251 -1.6251 -0.1993 -0.1993 1.0989 1.0989 1.7902 1.7902 8.1916 8.1916 9.4624 9.4624 k = 0.1808 0.1044 0.2953 ( 1945 PWs) bands (ev): -11.8536 -11.8536 -2.9621 -2.9621 -1.5342 -1.5342 -0.1857 -0.1857 1.0444 1.0444 1.7543 1.7543 8.2456 8.2456 9.3874 9.3874 k = 0.1741 0.1005 0.2843 ( 1941 PWs) bands (ev): -11.8713 -11.8713 -2.9080 -2.9080 -1.4433 -1.4433 -0.1728 -0.1728 0.9918 0.9918 1.7142 1.7142 8.3011 8.3011 9.3151 9.3151 k = 0.1674 0.0967 0.2734 ( 1943 PWs) bands (ev): -11.8889 -11.8889 -2.8503 -2.8503 -1.3525 -1.3525 -0.1604 -0.1604 0.9411 0.9411 1.6701 1.6701 8.3574 8.3574 9.2454 9.2454 k = 0.1607 0.0928 0.2624 ( 1943 PWs) bands (ev): -11.9064 -11.9064 -2.7893 -2.7893 -1.2621 -1.2621 -0.1486 -0.1486 0.8925 0.8925 1.6221 1.6221 8.4138 8.4138 9.1784 9.1784 k = 0.1540 0.0889 0.2515 ( 1951 PWs) bands (ev): -11.9237 -11.9237 -2.7250 -2.7250 -1.1723 -1.1723 -0.1374 -0.1374 0.8461 0.8461 1.5704 1.5704 8.4692 8.4692 9.1139 9.1139 k = 0.1473 0.0851 0.2406 ( 1951 PWs) bands (ev): -11.9408 -11.9408 -2.6576 -2.6576 -1.0836 -1.0836 -0.1267 -0.1267 0.8018 0.8018 1.5151 1.5151 8.5222 8.5222 9.0522 9.0522 k = 0.1406 0.0812 0.2296 ( 1951 PWs) bands (ev): -11.9575 -11.9575 -2.5872 -2.5872 -0.9962 -0.9962 -0.1163 -0.1163 0.7599 0.7599 1.4563 1.4563 8.5712 8.5712 8.9931 8.9931 k = 0.1339 0.0773 0.2187 ( 1951 PWs) bands (ev): -11.9739 -11.9739 -2.5140 -2.5140 -0.9106 -0.9106 -0.1063 -0.1063 0.7205 0.7205 1.3942 1.3942 8.6145 8.6145 8.9367 8.9367 k = 0.1272 0.0735 0.2078 ( 1943 PWs) bands (ev): -11.9899 -11.9899 -2.4381 -2.4381 -0.8273 -0.8273 -0.0964 -0.0964 0.6836 0.6836 1.3291 1.3291 8.6502 8.6502 8.8830 8.8830 k = 0.1205 0.0696 0.1968 ( 1943 PWs) bands (ev): -12.0054 -12.0054 -2.3598 -2.3598 -0.7467 -0.7467 -0.0865 -0.0865 0.6493 0.6493 1.2611 1.2611 8.6767 8.6767 8.8320 8.8320 k = 0.1138 0.0657 0.1859 ( 1943 PWs) bands (ev): -12.0203 -12.0203 -2.2792 -2.2792 -0.6697 -0.6697 -0.0764 -0.0764 0.6178 0.6178 1.1904 1.1904 8.6929 8.6929 8.7838 8.7838 k = 0.1071 0.0619 0.1750 ( 1945 PWs) bands (ev): -12.0347 -12.0347 -2.1964 -2.1964 -0.5969 -0.5969 -0.0658 -0.0658 0.5893 0.5893 1.1173 1.1173 8.6984 8.6984 8.7382 8.7382 k = 0.1004 0.0580 0.1640 ( 1945 PWs) bands (ev): -12.0485 -12.0485 -2.1118 -2.1118 -0.5293 -0.5293 -0.0543 -0.0543 0.5640 0.5640 1.0420 1.0420 8.6938 8.6938 8.6954 8.6954 k = 0.0938 0.0541 0.1531 ( 1949 PWs) bands (ev): -12.0616 -12.0616 -2.0256 -2.0256 -0.4678 -0.4678 -0.0415 -0.0415 0.5420 0.5420 0.9649 0.9649 8.6553 8.6553 8.6804 8.6804 k = 0.0871 0.0503 0.1422 ( 1949 PWs) bands (ev): -12.0740 -12.0740 -1.9379 -1.9379 -0.4135 -0.4135 -0.0271 -0.0271 0.5237 0.5237 0.8864 0.8864 8.6179 8.6179 8.6599 8.6599 k = 0.0804 0.0464 0.1312 ( 1949 PWs) bands (ev): -12.0856 -12.0856 -1.8491 -1.8491 -0.3673 -0.3673 -0.0109 -0.0109 0.5092 0.5092 0.8068 0.8068 8.5833 8.5833 8.6343 8.6343 k = 0.0737 0.0425 0.1203 ( 1951 PWs) bands (ev): -12.0965 -12.0965 -1.7596 -1.7596 -0.3298 -0.3298 0.0070 0.0070 0.4987 0.4987 0.7269 0.7269 8.5515 8.5515 8.6054 8.6054 k = 0.0670 0.0387 0.1094 ( 1945 PWs) bands (ev): -12.1065 -12.1065 -1.6698 -1.6698 -0.3010 -0.3010 0.0258 0.0258 0.4919 0.4919 0.6477 0.6477 8.5224 8.5224 8.5749 8.5749 k = 0.0603 0.0348 0.0984 ( 1939 PWs) bands (ev): -12.1157 -12.1157 -1.5800 -1.5800 -0.2805 -0.2805 0.0445 0.0445 0.4869 0.4869 0.5719 0.5719 8.4960 8.4961 8.5441 8.5441 k = 0.0536 0.0309 0.0875 ( 1939 PWs) bands (ev): -12.1239 -12.1239 -1.4911 -1.4911 -0.2676 -0.2676 0.0618 0.0618 0.4659 0.4659 0.5179 0.5179 8.4725 8.4725 8.5141 8.5141 k = 0.0469 0.0271 0.0765 ( 1941 PWs) bands (ev): -12.1313 -12.1313 -1.4037 -1.4037 -0.2615 -0.2615 0.0767 0.0767 0.4039 0.4039 0.5112 0.5112 8.4517 8.4517 8.4859 8.4859 k = 0.0402 0.0232 0.0656 ( 1937 PWs) bands (ev): -12.1377 -12.1377 -1.3189 -1.3189 -0.2615 -0.2615 0.0890 0.0890 0.3360 0.3360 0.5177 0.5177 8.4336 8.4336 8.4602 8.4602 k = 0.0335 0.0193 0.0547 ( 1937 PWs) bands (ev): -12.1432 -12.1432 -1.2382 -1.2382 -0.2675 -0.2675 0.0984 0.0984 0.2729 0.2729 0.5272 0.5272 8.4184 8.4184 8.4377 8.4377 k = 0.0268 0.0155 0.0437 ( 1937 PWs) bands (ev): -12.1477 -12.1477 -1.1637 -1.1637 -0.2786 -0.2786 0.1054 0.1054 0.2180 0.2180 0.5374 0.5374 8.4059 8.4059 8.4186 8.4186 k = 0.0201 0.0116 0.0328 ( 1929 PWs) bands (ev): -12.1512 -12.1512 -1.0983 -1.0983 -0.2937 -0.2937 0.1102 0.1102 0.1736 0.1736 0.5466 0.5466 8.3961 8.3961 8.4035 8.4035 k = 0.0134 0.0077 0.0219 ( 1917 PWs) bands (ev): -12.1537 -12.1537 -1.0459 -1.0459 -0.3097 -0.3097 0.1133 0.1133 0.1414 0.1414 0.5540 0.5540 8.3892 8.3892 8.3925 8.3925 k = 0.0067 0.0039 0.0109 ( 1917 PWs) bands (ev): -12.1552 -12.1552 -1.0115 -1.0115 -0.3225 -0.3225 0.1151 0.1151 0.1221 0.1221 0.5587 0.5587 8.3851 8.3858 8.3880 8.3887 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -12.1557 -12.1557 -0.9995 -0.9995 -0.3274 -0.3274 0.1157 0.1157 0.1157 0.1157 0.5604 0.5604 8.3836 8.3836 8.3836 8.3836 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -12.1557 -12.1557 -0.9995 -0.9995 -0.3274 -0.3274 0.1157 0.1157 0.1157 0.1157 0.5604 0.5604 8.3836 8.3836 8.3836 8.3836 k = 0.0109 0.0063 0.0044 ( 1917 PWs) bands (ev): -12.1552 -12.1552 -1.0114 -1.0114 -0.3225 -0.3225 0.1152 0.1152 0.1219 0.1219 0.5588 0.5588 8.3853 8.3853 8.3853 8.3888 k = 0.0217 0.0126 0.0089 ( 1917 PWs) bands (ev): -12.1537 -12.1537 -1.0454 -1.0454 -0.3098 -0.3098 0.1140 0.1140 0.1404 0.1404 0.5542 0.5542 8.3902 8.3902 8.3903 8.4045 k = 0.0326 0.0188 0.0133 ( 1926 PWs) bands (ev): -12.1512 -12.1512 -1.0973 -1.0973 -0.2935 -0.2935 0.1120 0.1120 0.1705 0.1705 0.5473 0.5473 8.3982 8.3984 8.3985 8.4305 k = 0.0435 0.0251 0.0177 ( 1938 PWs) bands (ev): -12.1478 -12.1478 -1.1624 -1.1624 -0.2776 -0.2776 0.1092 0.1092 0.2103 0.2103 0.5396 0.5396 8.4095 8.4097 8.4665 8.4665 k = 0.0543 0.0314 0.0222 ( 1938 PWs) bands (ev): -12.1433 -12.1433 -1.2367 -1.2367 -0.2645 -0.2645 0.1056 0.1056 0.2551 0.2551 0.5344 0.5344 8.4236 8.4236 8.4243 8.4243 k = 0.0652 0.0377 0.0266 ( 1947 PWs) bands (ev): -12.1379 -12.1379 -1.3175 -1.3175 -0.2551 -0.2551 0.1012 0.1012 0.2965 0.2965 0.5386 0.5386 8.4406 8.4406 8.4416 8.4416 k = 0.0761 0.0439 0.0311 ( 1947 PWs) bands (ev): -12.1316 -12.1316 -1.4027 -1.4027 -0.2491 -0.2491 0.0961 0.0961 0.3220 0.3220 0.5626 0.5626 8.4602 8.4602 8.4615 8.4615 k = 0.0870 0.0502 0.0355 ( 1947 PWs) bands (ev): -12.1243 -12.1243 -1.4911 -1.4911 -0.2462 -0.2462 0.0904 0.0904 0.3249 0.3249 0.6118 0.6118 8.4821 8.4821 8.4838 8.4838 k = 0.0978 0.0565 0.0399 ( 1952 PWs) bands (ev): -12.1162 -12.1162 -1.5815 -1.5815 -0.2458 -0.2458 0.0839 0.0839 0.3096 0.3096 0.6804 0.6804 8.5061 8.5061 8.5082 8.5082 k = 0.1087 0.0628 0.0444 ( 1952 PWs) bands (ev): -12.1072 -12.1072 -1.6733 -1.6733 -0.2474 -0.2474 0.0769 0.0769 0.2835 0.2835 0.7603 0.7603 8.5318 8.5318 8.5343 8.5343 k = 0.1196 0.0690 0.0488 ( 1946 PWs) bands (ev): -12.0973 -12.0973 -1.7660 -1.7660 -0.2507 -0.2507 0.0693 0.0693 0.2507 0.2507 0.8469 0.8469 8.5587 8.5587 8.5617 8.5617 k = 0.1304 0.0753 0.0532 ( 1946 PWs) bands (ev): -12.0866 -12.0866 -1.8591 -1.8591 -0.2553 -0.2553 0.0611 0.0611 0.2136 0.2136 0.9374 0.9374 8.5865 8.5865 8.5900 8.5900 k = 0.1413 0.0816 0.0577 ( 1940 PWs) bands (ev): -12.0752 -12.0752 -1.9523 -1.9523 -0.2610 -0.2610 0.0524 0.0524 0.1735 0.1735 1.0303 1.0303 8.6145 8.6145 8.6184 8.6185 k = 0.1522 0.0879 0.0621 ( 1934 PWs) bands (ev): -12.0631 -12.0631 -2.0453 -2.0453 -0.2676 -0.2676 0.0434 0.0434 0.1312 0.1312 1.1246 1.1246 8.6423 8.6423 8.6466 8.6466 k = 0.1630 0.0941 0.0666 ( 1940 PWs) bands (ev): -12.0502 -12.0502 -2.1379 -2.1379 -0.2750 -0.2750 0.0339 0.0339 0.0873 0.0873 1.2197 1.2197 8.6692 8.6692 8.6739 8.6739 k = 0.1739 0.1004 0.0710 ( 1937 PWs) bands (ev): -12.0368 -12.0368 -2.2298 -2.2298 -0.2830 -0.2830 0.0240 0.0240 0.0423 0.0423 1.3152 1.3152 8.6945 8.6945 8.6996 8.6996 k = 0.1848 0.1067 0.0754 ( 1937 PWs) bands (ev): -12.0227 -12.0227 -2.3209 -2.3209 -0.2917 -0.2917 -0.0033 -0.0033 0.0139 0.0139 1.4105 1.4105 8.7177 8.7177 8.7230 8.7230 k = 0.1957 0.1130 0.0799 ( 1943 PWs) bands (ev): -12.0082 -12.0082 -2.4109 -2.4109 -0.3008 -0.3008 -0.0491 -0.0491 0.0036 0.0036 1.5054 1.5054 8.7381 8.7381 8.7436 8.7436 k = 0.2065 0.1192 0.0843 ( 1943 PWs) bands (ev): -11.9931 -11.9931 -2.4997 -2.4997 -0.3105 -0.3105 -0.0949 -0.0949 -0.0069 -0.0069 1.5995 1.5995 8.7551 8.7551 8.7608 8.7608 k = 0.2174 0.1255 0.0887 ( 1943 PWs) bands (ev): -11.9777 -11.9777 -2.5871 -2.5871 -0.3206 -0.3206 -0.1403 -0.1403 -0.0176 -0.0176 1.6926 1.6926 8.7684 8.7684 8.7740 8.7740 k = 0.2283 0.1318 0.0932 ( 1943 PWs) bands (ev): -11.9619 -11.9619 -2.6730 -2.6730 -0.3312 -0.3312 -0.1848 -0.1848 -0.0283 -0.0283 1.7845 1.7845 8.7775 8.7775 8.7831 8.7831 k = 0.2391 0.1381 0.0976 ( 1949 PWs) bands (ev): -11.9459 -11.9459 -2.7572 -2.7572 -0.3427 -0.3427 -0.2280 -0.2280 -0.0390 -0.0390 1.8748 1.8748 8.7823 8.7823 8.7878 8.7878 k = 0.2500 0.1443 0.1021 ( 1949 PWs) bands (ev): -11.9296 -11.9296 -2.8395 -2.8395 -0.3555 -0.3555 -0.2689 -0.2689 -0.0497 -0.0497 1.9633 1.9633 8.7829 8.7829 8.7882 8.7882 k = 0.2609 0.1506 0.1065 ( 1949 PWs) bands (ev): -11.9132 -11.9132 -2.9197 -2.9197 -0.3714 -0.3714 -0.3059 -0.3059 -0.0604 -0.0604 2.0499 2.0499 8.7794 8.7794 8.7844 8.7844 k = 0.2717 0.1569 0.1109 ( 1940 PWs) bands (ev): -11.8967 -11.8967 -2.9978 -2.9978 -0.3933 -0.3933 -0.3355 -0.3355 -0.0709 -0.0709 2.1343 2.1343 8.7721 8.7721 8.7768 8.7768 k = 0.2826 0.1632 0.1154 ( 1934 PWs) bands (ev): -11.8802 -11.8802 -3.0736 -3.0736 -0.4226 -0.4226 -0.3563 -0.3563 -0.0812 -0.0812 2.2163 2.2163 8.7613 8.7613 8.7657 8.7657 k = 0.2935 0.1694 0.1198 ( 1940 PWs) bands (ev): -11.8639 -11.8639 -3.1468 -3.1468 -0.4563 -0.4563 -0.3712 -0.3712 -0.0913 -0.0913 2.2956 2.2956 8.7477 8.7477 8.7517 8.7517 k = 0.3043 0.1757 0.1242 ( 1937 PWs) bands (ev): -11.8477 -11.8477 -3.2174 -3.2174 -0.4910 -0.4910 -0.3832 -0.3832 -0.1012 -0.1012 2.3721 2.3721 8.7316 8.7316 8.7352 8.7352 k = 0.3152 0.1820 0.1287 ( 1937 PWs) bands (ev): -11.8318 -11.8318 -3.2852 -3.2852 -0.5253 -0.5253 -0.3937 -0.3937 -0.1108 -0.1108 2.4455 2.4455 8.7137 8.7137 8.7169 8.7169 k = 0.3261 0.1883 0.1331 ( 1940 PWs) bands (ev): -11.8162 -11.8162 -3.3500 -3.3500 -0.5586 -0.5586 -0.4034 -0.4034 -0.1200 -0.1200 2.5157 2.5157 8.6944 8.6944 8.6973 8.6973 k = 0.3370 0.1945 0.1376 ( 1940 PWs) bands (ev): -11.8010 -11.8010 -3.4118 -3.4118 -0.5904 -0.5904 -0.4124 -0.4124 -0.1288 -0.1288 2.5825 2.5825 8.6742 8.6742 8.6767 8.6767 k = 0.3478 0.2008 0.1420 ( 1937 PWs) bands (ev): -11.7864 -11.7864 -3.4703 -3.4703 -0.6205 -0.6205 -0.4208 -0.4208 -0.1373 -0.1373 2.6456 2.6456 8.6536 8.6536 8.6558 8.6558 k = 0.3587 0.2071 0.1464 ( 1937 PWs) bands (ev): -11.7723 -11.7723 -3.5255 -3.5255 -0.6488 -0.6488 -0.4286 -0.4286 -0.1453 -0.1453 2.7051 2.7051 8.6330 8.6330 8.6349 8.6349 k = 0.3696 0.2134 0.1509 ( 1931 PWs) bands (ev): -11.7589 -11.7589 -3.5772 -3.5772 -0.6752 -0.6752 -0.4360 -0.4360 -0.1528 -0.1528 2.7606 2.7606 8.6127 8.6127 8.6143 8.6143 k = 0.3804 0.2196 0.1553 ( 1937 PWs) bands (ev): -11.7462 -11.7462 -3.6252 -3.6252 -0.6998 -0.6998 -0.4428 -0.4428 -0.1598 -0.1598 2.8121 2.8121 8.5930 8.5930 8.5943 8.5943 k = 0.3913 0.2259 0.1597 ( 1937 PWs) bands (ev): -11.7343 -11.7343 -3.6695 -3.6695 -0.7223 -0.7223 -0.4491 -0.4491 -0.1663 -0.1663 2.8594 2.8594 8.5742 8.5742 8.5753 8.5753 k = 0.4022 0.2322 0.1642 ( 1937 PWs) bands (ev): -11.7234 -11.7234 -3.7099 -3.7099 -0.7428 -0.7428 -0.4548 -0.4548 -0.1723 -0.1723 2.9025 2.9025 8.5566 8.5566 8.5575 8.5575 k = 0.4130 0.2385 0.1686 ( 1937 PWs) bands (ev): -11.7134 -11.7134 -3.7464 -3.7464 -0.7612 -0.7612 -0.4600 -0.4600 -0.1777 -0.1777 2.9413 2.9413 8.5404 8.5404 8.5411 8.5411 k = 0.4239 0.2447 0.1731 ( 1937 PWs) bands (ev): -11.7044 -11.7044 -3.7789 -3.7789 -0.7775 -0.7775 -0.4646 -0.4646 -0.1825 -0.1825 2.9757 2.9757 8.5257 8.5257 8.5263 8.5263 k = 0.4348 0.2510 0.1775 ( 1937 PWs) bands (ev): -11.6965 -11.6965 -3.8071 -3.8071 -0.7916 -0.7916 -0.4686 -0.4686 -0.1867 -0.1867 3.0055 3.0055 8.5127 8.5127 8.5131 8.5131 k = 0.4457 0.2573 0.1819 ( 1937 PWs) bands (ev): -11.6897 -11.6897 -3.8312 -3.8312 -0.8036 -0.8036 -0.4721 -0.4721 -0.1902 -0.1902 3.0309 3.0309 8.5015 8.5015 8.5018 8.5018 k = 0.4565 0.2636 0.1864 ( 1931 PWs) bands (ev): -11.6841 -11.6841 -3.8510 -3.8510 -0.8135 -0.8135 -0.4749 -0.4749 -0.1932 -0.1932 3.0517 3.0517 8.4922 8.4922 8.4924 8.4924 k = 0.4674 0.2698 0.1908 ( 1931 PWs) bands (ev): -11.6796 -11.6796 -3.8664 -3.8664 -0.8211 -0.8211 -0.4771 -0.4771 -0.1955 -0.1955 3.0680 3.0680 8.4849 8.4849 8.4850 8.4850 k = 0.4783 0.2761 0.1952 ( 1931 PWs) bands (ev): -11.6765 -11.6765 -3.8775 -3.8775 -0.8266 -0.8266 -0.4786 -0.4786 -0.1971 -0.1971 3.0795 3.0795 8.4797 8.4797 8.4797 8.4797 k = 0.4891 0.2824 0.1997 ( 1931 PWs) bands (ev): -11.6746 -11.6746 -3.8842 -3.8842 -0.8299 -0.8299 -0.4796 -0.4796 -0.1981 -0.1981 3.0865 3.0865 8.4765 8.4765 8.4765 8.4765 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -11.6739 -11.6739 -3.8864 -3.8864 -0.8311 -0.8311 -0.4799 -0.4799 -0.1984 -0.1984 3.0888 3.0888 8.4754 8.4754 8.4754 8.4754 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -11.6739 -11.6739 -3.8864 -3.8864 -0.8311 -0.8311 -0.4799 -0.4799 -0.1984 -0.1984 3.0888 3.0888 8.4754 8.4754 8.4754 8.4754 k = 0.5039 0.2774 0.2105 ( 1942 PWs) bands (ev): -11.6736 -11.6736 -3.8855 -3.8855 -0.8578 -0.8578 -0.4638 -0.4638 -0.1881 -0.1881 3.0863 3.0863 8.4684 8.4684 8.4787 8.4787 k = 0.5078 0.2661 0.2169 ( 1939 PWs) bands (ev): -11.6728 -11.6728 -3.8828 -3.8828 -0.9241 -0.9241 -0.4316 -0.4316 -0.1552 -0.1552 3.0790 3.0790 8.4478 8.4478 8.4884 8.4884 k = 0.5117 0.2548 0.2233 ( 1935 PWs) bands (ev): -11.6714 -11.6714 -3.8784 -3.8784 -1.0102 -1.0102 -0.4047 -0.4047 -0.0981 -0.0981 3.0669 3.0669 8.4156 8.4156 8.5046 8.5046 k = 0.5156 0.2436 0.2296 ( 1937 PWs) bands (ev): -11.6694 -11.6694 -3.8722 -3.8722 -1.1054 -1.1054 -0.3894 -0.3894 -0.0211 -0.0211 3.0503 3.0503 8.3739 8.3739 8.5273 8.5273 k = 0.5195 0.2323 0.2360 ( 1939 PWs) bands (ev): -11.6669 -11.6669 -3.8643 -3.8643 -1.2049 -1.2049 -0.3833 -0.3833 0.0685 0.0685 3.0295 3.0295 8.3249 8.3249 8.5563 8.5563 k = 0.5234 0.2210 0.2424 ( 1941 PWs) bands (ev): -11.6638 -11.6638 -3.8547 -3.8547 -1.3064 -1.3064 -0.3832 -0.3832 0.1651 0.1651 3.0049 3.0049 8.2706 8.2706 8.5916 8.5916 k = 0.5273 0.2097 0.2488 ( 1945 PWs) bands (ev): -11.6602 -11.6602 -3.8435 -3.8435 -1.4085 -1.4085 -0.3869 -0.3869 0.2650 0.2650 2.9768 2.9768 8.2123 8.2123 8.6331 8.6331 k = 0.5312 0.1985 0.2552 ( 1943 PWs) bands (ev): -11.6562 -11.6562 -3.8305 -3.8305 -1.5104 -1.5104 -0.3933 -0.3933 0.3663 0.3663 2.9459 2.9459 8.1511 8.1511 8.6807 8.6807 k = 0.5352 0.1872 0.2615 ( 1948 PWs) bands (ev): -11.6517 -11.6517 -3.8160 -3.8160 -1.6115 -1.6115 -0.4018 -0.4018 0.4674 0.4674 2.9128 2.9128 8.0877 8.0877 8.7344 8.7344 k = 0.5391 0.1759 0.2679 ( 1954 PWs) bands (ev): -11.6467 -11.6467 -3.8000 -3.8000 -1.7115 -1.7115 -0.4118 -0.4118 0.5673 0.5673 2.8780 2.8780 8.0226 8.0226 8.7939 8.7939 k = 0.5430 0.1646 0.2743 ( 1952 PWs) bands (ev): -11.6414 -11.6414 -3.7825 -3.7825 -1.8098 -1.8098 -0.4232 -0.4232 0.6652 0.6652 2.8424 2.8424 7.9561 7.9561 8.8591 8.8591 k = 0.5469 0.1534 0.2807 ( 1950 PWs) bands (ev): -11.6357 -11.6357 -3.7637 -3.7637 -1.9062 -1.9062 -0.4357 -0.4357 0.7600 0.7600 2.8068 2.8068 7.8884 7.8884 8.9299 8.9299 k = 0.5508 0.1421 0.2870 ( 1952 PWs) bands (ev): -11.6296 -11.6296 -3.7436 -3.7436 -2.0004 -2.0004 -0.4491 -0.4491 0.8510 0.8510 2.7721 2.7721 7.8195 7.8195 9.0062 9.0062 k = 0.5547 0.1308 0.2934 ( 1949 PWs) bands (ev): -11.6233 -11.6233 -3.7224 -3.7224 -2.0921 -2.0921 -0.4633 -0.4633 0.9371 0.9371 2.7392 2.7392 7.7497 7.7497 9.0876 9.0876 k = 0.5586 0.1195 0.2998 ( 1948 PWs) bands (ev): -11.6168 -11.6168 -3.7003 -3.7003 -2.1809 -2.1809 -0.4781 -0.4781 1.0173 1.0173 2.7093 2.7093 7.6789 7.6789 9.1739 9.1739 k = 0.5625 0.1083 0.3062 ( 1948 PWs) bands (ev): -11.6100 -11.6100 -3.6774 -3.6774 -2.2665 -2.2665 -0.4934 -0.4934 1.0905 1.0905 2.6835 2.6835 7.6072 7.6072 9.2650 9.2650 k = 0.5664 0.0970 0.3126 ( 1952 PWs) bands (ev): -11.6031 -11.6031 -3.6542 -3.6542 -2.3485 -2.3485 -0.5092 -0.5092 1.1554 1.1554 2.6632 2.6632 7.5347 7.5347 9.3606 9.3606 k = 0.5703 0.0857 0.3189 ( 1950 PWs) bands (ev): -11.5962 -11.5962 -3.6310 -3.6310 -2.4264 -2.4264 -0.5252 -0.5252 1.2109 1.2109 2.6495 2.6495 7.4614 7.4614 9.4603 9.4603 k = 0.5742 0.0744 0.3253 ( 1948 PWs) bands (ev): -11.5892 -11.5892 -3.6081 -3.6081 -2.4995 -2.4995 -0.5414 -0.5414 1.2560 1.2560 2.6434 2.6434 7.3875 7.3875 9.5637 9.5637 k = 0.5781 0.0631 0.3317 ( 1948 PWs) bands (ev): -11.5822 -11.5822 -3.5864 -3.5864 -2.5672 -2.5672 -0.5577 -0.5577 1.2898 1.2898 2.6458 2.6458 7.3131 7.3131 9.6705 9.6705 k = 0.5820 0.0519 0.3381 ( 1948 PWs) bands (ev): -11.5753 -11.5753 -3.5664 -3.5664 -2.6286 -2.6286 -0.5739 -0.5739 1.3120 1.3120 2.6569 2.6569 7.2384 7.2384 9.7800 9.7800 k = 0.5859 0.0406 0.3445 ( 1944 PWs) bands (ev): -11.5686 -11.5686 -3.5492 -3.5492 -2.6827 -2.6827 -0.5901 -0.5901 1.3229 1.3229 2.6764 2.6764 7.1635 7.1635 9.8919 9.8919 k = 0.5898 0.0293 0.3508 ( 1942 PWs) bands (ev): -11.5620 -11.5620 -3.5358 -3.5358 -2.7283 -2.7283 -0.6060 -0.6060 1.3231 1.3231 2.7036 2.7036 7.0888 7.0888 10.0051 10.0051 k = 0.5938 0.0180 0.3572 ( 1941 PWs) bands (ev): -11.5557 -11.5557 -3.5273 -3.5273 -2.7641 -2.7641 -0.6216 -0.6216 1.3138 1.3138 2.7374 2.7374 7.0144 7.0144 10.1190 10.1190 k = 0.5977 0.0068 0.3636 ( 1936 PWs) bands (ev): -11.5498 -11.5498 -3.5248 -3.5248 -2.7892 -2.7892 -0.6369 -0.6369 1.2962 1.2962 2.7763 2.7763 6.9406 6.9406 10.2323 10.2323 k = 0.6016-0.0045 0.3700 ( 1930 PWs) bands (ev): -11.5442 -11.5442 -3.5288 -3.5288 -2.8029 -2.8029 -0.6517 -0.6517 1.2717 1.2717 2.8189 2.8189 6.8677 6.8677 10.3437 10.3437 k = 0.6055-0.0158 0.3764 ( 1926 PWs) bands (ev): -11.5390 -11.5390 -3.5392 -3.5392 -2.8051 -2.8051 -0.6659 -0.6659 1.2415 1.2415 2.8638 2.8638 6.7961 6.7961 10.4515 10.4515 k = 0.6094-0.0271 0.3827 ( 1926 PWs) bands (ev): -11.5344 -11.5344 -3.5553 -3.5553 -2.7966 -2.7966 -0.6796 -0.6796 1.2068 1.2068 2.9099 2.9099 6.7260 6.7260 10.5538 10.5538 k = 0.6133-0.0383 0.3891 ( 1928 PWs) bands (ev): -11.5303 -11.5303 -3.5760 -3.5760 -2.7785 -2.7785 -0.6925 -0.6925 1.1684 1.1684 2.9561 2.9561 6.6578 6.6578 10.6481 10.6481 k = 0.6172-0.0496 0.3955 ( 1930 PWs) bands (ev): -11.5269 -11.5269 -3.5998 -3.5998 -2.7520 -2.7520 -0.7047 -0.7047 1.1272 1.1272 3.0015 3.0015 6.5918 6.5918 10.7321 10.7321 k = 0.6211-0.0609 0.4019 ( 1928 PWs) bands (ev): -11.5241 -11.5241 -3.6253 -3.6253 -2.7186 -2.7186 -0.7162 -0.7162 1.0838 1.0838 3.0454 3.0454 6.5283 6.5283 10.8035 10.8035 k = 0.6250-0.0722 0.4082 ( 1926 PWs) bands (ev): -11.5221 -11.5221 -3.6513 -3.6513 -2.6794 -2.6794 -0.7267 -0.7267 1.0387 1.0387 3.0871 3.0871 6.4678 6.4678 10.8619 10.8619 k = 0.6250-0.0722 0.4082 ( 1926 PWs) bands (ev): -11.5221 -11.5221 -3.6513 -3.6513 -2.6794 -2.6794 -0.7267 -0.7267 1.0387 1.0387 3.0871 3.0871 6.4678 6.4678 10.8619 10.8619 k = 0.6184-0.0684 0.4190 ( 1932 PWs) bands (ev): -11.5220 -11.5220 -3.6502 -3.6502 -2.6811 -2.6811 -0.7300 -0.7300 1.0449 1.0449 3.0844 3.0844 6.4700 6.4700 10.7420 10.7420 k = 0.6118-0.0646 0.4297 ( 1932 PWs) bands (ev): -11.5217 -11.5217 -3.6467 -3.6467 -2.6864 -2.6864 -0.7396 -0.7396 1.0633 1.0633 3.0762 3.0762 6.4763 6.4763 10.5947 10.5947 k = 0.6053-0.0608 0.4405 ( 1928 PWs) bands (ev): -11.5213 -11.5213 -3.6408 -3.6408 -2.6952 -2.6952 -0.7549 -0.7549 1.0932 1.0932 3.0627 3.0627 6.4868 6.4868 10.4481 10.4481 k = 0.5987-0.0570 0.4512 ( 1924 PWs) bands (ev): -11.5207 -11.5207 -3.6326 -3.6326 -2.7074 -2.7074 -0.7750 -0.7750 1.1336 1.1336 3.0438 3.0438 6.5014 6.5014 10.3039 10.3039 k = 0.5921-0.0532 0.4620 ( 1927 PWs) bands (ev): -11.5199 -11.5199 -3.6221 -3.6221 -2.7232 -2.7232 -0.7986 -0.7986 1.1832 1.1832 3.0198 3.0198 6.5199 6.5199 10.1626 10.1626 k = 0.5855-0.0494 0.4727 ( 1929 PWs) bands (ev): -11.5190 -11.5190 -3.6093 -3.6093 -2.7424 -2.7424 -0.8246 -0.8246 1.2407 1.2407 2.9907 2.9907 6.5422 6.5422 10.0249 10.0249 k = 0.5789-0.0456 0.4835 ( 1933 PWs) bands (ev): -11.5180 -11.5180 -3.5941 -3.5941 -2.7650 -2.7650 -0.8518 -0.8518 1.3049 1.3049 2.9569 2.9569 6.5679 6.5679 9.8915 9.8915 k = 0.5724-0.0418 0.4942 ( 1931 PWs) bands (ev): -11.5170 -11.5170 -3.5766 -3.5766 -2.7908 -2.7908 -0.8792 -0.8792 1.3744 1.3744 2.9184 2.9184 6.5967 6.5967 9.7629 9.7629 k = 0.5658-0.0380 0.5049 ( 1931 PWs) bands (ev): -11.5158 -11.5158 -3.5569 -3.5569 -2.8197 -2.8196 -0.9059 -0.9059 1.4481 1.4481 2.8756 2.8756 6.6281 6.6281 9.6399 9.6399 k = 0.5592-0.0342 0.5157 ( 1925 PWs) bands (ev): -11.5146 -11.5146 -3.5349 -3.5349 -2.8514 -2.8514 -0.9312 -0.9312 1.5249 1.5249 2.8287 2.8287 6.6616 6.6616 9.5231 9.5231 k = 0.5526-0.0304 0.5264 ( 1933 PWs) bands (ev): -11.5133 -11.5133 -3.5107 -3.5107 -2.8858 -2.8858 -0.9544 -0.9544 1.6039 1.6039 2.7779 2.7779 6.6965 6.6965 9.4135 9.4135 k = 0.5461-0.0266 0.5372 ( 1933 PWs) bands (ev): -11.5121 -11.5121 -3.4843 -3.4843 -2.9225 -2.9225 -0.9752 -0.9752 1.6842 1.6842 2.7237 2.7237 6.7319 6.7319 9.3122 9.3122 k = 0.5395-0.0228 0.5479 ( 1933 PWs) bands (ev): -11.5109 -11.5109 -3.4558 -3.4558 -2.9612 -2.9612 -0.9933 -0.9933 1.7650 1.7650 2.6663 2.6663 6.7668 6.7668 9.2201 9.2201 k = 0.5329-0.0190 0.5587 ( 1931 PWs) bands (ev): -11.5098 -11.5098 -3.4252 -3.4252 -3.0013 -3.0013 -1.0085 -1.0085 1.8455 1.8455 2.6062 2.6062 6.7999 6.7999 9.1387 9.1387 k = 0.5263-0.0152 0.5694 ( 1933 PWs) bands (ev): -11.5088 -11.5088 -3.3930 -3.3930 -3.0423 -3.0423 -1.0208 -1.0208 1.9248 1.9248 2.5439 2.5439 6.8300 6.8300 9.0693 9.0693 k = 0.5197-0.0114 0.5801 ( 1933 PWs) bands (ev): -11.5079 -11.5079 -3.3594 -3.3594 -3.0833 -3.0833 -1.0302 -1.0302 2.0017 2.0017 2.4805 2.4805 6.8556 6.8556 9.0133 9.0133 k = 0.5132-0.0076 0.5909 ( 1931 PWs) bands (ev): -11.5073 -11.5073 -3.3256 -3.3256 -3.1228 -3.1228 -1.0367 -1.0367 2.0740 2.0740 2.4181 2.4181 6.8752 6.8752 8.9721 8.9721 k = 0.5066-0.0038 0.6016 ( 1923 PWs) bands (ev): -11.5069 -11.5069 -3.2953 -3.2953 -3.1568 -3.1568 -1.0405 -1.0405 2.1353 2.1353 2.3627 2.3627 6.8876 6.8876 8.9469 8.9469 k = 0.5000 0.0000 0.6124 ( 1912 PWs) bands (ev): -11.5067 -11.5067 -3.2806 -3.2806 -3.1728 -3.1728 -1.0418 -1.0418 2.1641 2.1641 2.3359 2.3359 6.8918 6.8918 8.9384 8.9384 k = 0.5000 0.0000 0.6124 ( 1912 PWs) bands (ev): -11.5067 -11.5067 -3.2806 -3.2806 -3.1728 -3.1728 -1.0418 -1.0418 2.1641 2.1641 2.3359 2.3359 6.8918 6.8918 8.9384 8.9384 k = 0.5000 0.0078 0.6013 ( 1926 PWs) bands (ev): -11.5070 -11.5070 -3.2803 -3.2803 -3.1725 -3.1725 -1.0397 -1.0397 2.1631 2.1631 2.3348 2.3348 6.8939 6.8939 8.9411 8.9411 k = 0.5000 0.0156 0.5903 ( 1930 PWs) bands (ev): -11.5080 -11.5080 -3.2800 -3.2800 -3.1709 -3.1709 -1.0336 -1.0336 2.1599 2.1599 2.3319 2.3319 6.9000 6.9000 8.9494 8.9494 k = 0.5000 0.0234 0.5793 ( 1930 PWs) bands (ev): -11.5096 -11.5096 -3.2807 -3.2807 -3.1669 -3.1669 -1.0235 -1.0235 2.1538 2.1538 2.3279 2.3279 6.9101 6.9101 8.9630 8.9630 k = 0.5000 0.0312 0.5682 ( 1930 PWs) bands (ev): -11.5118 -11.5118 -3.2841 -3.2841 -3.1587 -3.1587 -1.0096 -1.0096 2.1440 2.1440 2.3237 2.3237 6.9243 6.9243 8.9816 8.9816 k = 0.5000 0.0390 0.5572 ( 1928 PWs) bands (ev): -11.5145 -11.5145 -3.2915 -3.2915 -3.1448 -3.1448 -0.9923 -0.9923 2.1292 2.1292 2.3207 2.3207 6.9424 6.9424 9.0051 9.0051 k = 0.5000 0.0468 0.5462 ( 1930 PWs) bands (ev): -11.5179 -11.5179 -3.3032 -3.3032 -3.1248 -3.1248 -0.9717 -0.9717 2.1085 2.1085 2.3200 2.3200 6.9644 6.9644 9.0330 9.0330 k = 0.5000 0.0546 0.5351 ( 1932 PWs) bands (ev): -11.5218 -11.5218 -3.3186 -3.3186 -3.0989 -3.0989 -0.9484 -0.9484 2.0814 2.0814 2.3224 2.3224 6.9900 6.9900 9.0646 9.0646 k = 0.5000 0.0624 0.5241 ( 1932 PWs) bands (ev): -11.5262 -11.5262 -3.3373 -3.3373 -3.0673 -3.0673 -0.9226 -0.9226 2.0476 2.0476 2.3281 2.3281 7.0194 7.0194 9.0992 9.0992 k = 0.5000 0.0702 0.5131 ( 1930 PWs) bands (ev): -11.5311 -11.5311 -3.3586 -3.3586 -3.0306 -3.0306 -0.8947 -0.8947 2.0077 2.0077 2.3370 2.3370 7.0521 7.0521 9.1360 9.1360 k = 0.5000 0.0780 0.5020 ( 1932 PWs) bands (ev): -11.5364 -11.5364 -3.3819 -3.3819 -2.9891 -2.9891 -0.8652 -0.8652 1.9618 1.9618 2.3491 2.3491 7.0883 7.0883 9.1738 9.1738 k = 0.5000 0.0858 0.4910 ( 1936 PWs) bands (ev): -11.5421 -11.5421 -3.4068 -3.4068 -2.9429 -2.9429 -0.8345 -0.8345 1.9104 1.9104 2.3640 2.3640 7.1276 7.1276 9.2112 9.2112 k = 0.5000 0.0936 0.4800 ( 1942 PWs) bands (ev): -11.5481 -11.5481 -3.4329 -3.4329 -2.8923 -2.8923 -0.8030 -0.8030 1.8539 1.8539 2.3818 2.3818 7.1699 7.1699 9.2465 9.2465 k = 0.5000 0.1014 0.4689 ( 1938 PWs) bands (ev): -11.5545 -11.5545 -3.4598 -3.4598 -2.8375 -2.8375 -0.7709 -0.7709 1.7927 1.7927 2.4022 2.4022 7.2151 7.2151 9.2775 9.2775 k = 0.5000 0.1092 0.4579 ( 1940 PWs) bands (ev): -11.5611 -11.5611 -3.4872 -3.4872 -2.7786 -2.7786 -0.7388 -0.7388 1.7270 1.7270 2.4252 2.4252 7.2628 7.2628 9.3020 9.3020 k = 0.5000 0.1170 0.4469 ( 1942 PWs) bands (ev): -11.5679 -11.5679 -3.5149 -3.5149 -2.7158 -2.7158 -0.7069 -0.7069 1.6570 1.6570 2.4506 2.4506 7.3131 7.3131 9.3174 9.3174 k = 0.5000 0.1248 0.4358 ( 1944 PWs) bands (ev): -11.5749 -11.5749 -3.5426 -3.5426 -2.6491 -2.6491 -0.6756 -0.6756 1.5831 1.5831 2.4783 2.4783 7.3655 7.3655 9.3216 9.3216 k = 0.5000 0.1326 0.4248 ( 1938 PWs) bands (ev): -11.5819 -11.5819 -3.5701 -3.5701 -2.5788 -2.5788 -0.6450 -0.6450 1.5055 1.5055 2.5083 2.5083 7.4200 7.4200 9.3128 9.3128 k = 0.5000 0.1404 0.4138 ( 1948 PWs) bands (ev): -11.5890 -11.5890 -3.5972 -3.5972 -2.5050 -2.5050 -0.6154 -0.6154 1.4244 1.4244 2.5403 2.5403 7.4763 7.4763 9.2907 9.2907 k = 0.5000 0.1482 0.4027 ( 1946 PWs) bands (ev): -11.5961 -11.5961 -3.6238 -3.6238 -2.4278 -2.4278 -0.5870 -0.5870 1.3400 1.3400 2.5741 2.5741 7.5343 7.5343 9.2558 9.2558 k = 0.5000 0.1560 0.3917 ( 1940 PWs) bands (ev): -11.6031 -11.6031 -3.6496 -3.6496 -2.3474 -2.3474 -0.5601 -0.5601 1.2525 1.2525 2.6097 2.6097 7.5936 7.5936 9.2101 9.2101 k = 0.5000 0.1638 0.3807 ( 1944 PWs) bands (ev): -11.6100 -11.6100 -3.6746 -3.6746 -2.2640 -2.2640 -0.5346 -0.5346 1.1622 1.1622 2.6465 2.6465 7.6542 7.6542 9.1559 9.1559 k = 0.5000 0.1716 0.3696 ( 1950 PWs) bands (ev): -11.6168 -11.6168 -3.6986 -3.6986 -2.1776 -2.1776 -0.5108 -0.5108 1.0692 1.0692 2.6844 2.6844 7.7157 7.7157 9.0960 9.0960 k = 0.5000 0.1794 0.3586 ( 1950 PWs) bands (ev): -11.6234 -11.6234 -3.7214 -3.7214 -2.0885 -2.0885 -0.4887 -0.4887 0.9739 0.9739 2.7230 2.7230 7.7780 7.7780 9.0326 9.0326 k = 0.5000 0.1872 0.3476 ( 1952 PWs) bands (ev): -11.6297 -11.6297 -3.7431 -3.7431 -1.9970 -1.9970 -0.4684 -0.4684 0.8764 0.8764 2.7620 2.7620 7.8410 7.8410 8.9681 8.9681 k = 0.5000 0.1951 0.3365 ( 1952 PWs) bands (ev): -11.6357 -11.6357 -3.7635 -3.7635 -1.9030 -1.9030 -0.4500 -0.4500 0.7770 0.7770 2.8008 2.8008 7.9042 7.9042 8.9040 8.9040 k = 0.5000 0.2029 0.3255 ( 1948 PWs) bands (ev): -11.6414 -11.6414 -3.7825 -3.7825 -1.8070 -1.8070 -0.4335 -0.4335 0.6761 0.6761 2.8391 2.8391 7.9675 7.9675 8.8418 8.8418 k = 0.5000 0.2107 0.3145 ( 1948 PWs) bands (ev): -11.6468 -11.6468 -3.8001 -3.8001 -1.7091 -1.7091 -0.4189 -0.4189 0.5740 0.5740 2.8763 2.8763 8.0306 8.0306 8.7825 8.7825 k = 0.5000 0.2185 0.3034 ( 1950 PWs) bands (ev): -11.6517 -11.6517 -3.8161 -3.8161 -1.6096 -1.6096 -0.4064 -0.4064 0.4712 0.4712 2.9120 2.9120 8.0932 8.0932 8.7272 8.7272 k = 0.5000 0.2263 0.2924 ( 1948 PWs) bands (ev): -11.6562 -11.6562 -3.8306 -3.8306 -1.5088 -1.5088 -0.3962 -0.3962 0.3681 0.3681 2.9457 2.9457 8.1547 8.1547 8.6763 8.6763 k = 0.5000 0.2341 0.2814 ( 1948 PWs) bands (ev): -11.6603 -11.6603 -3.8436 -3.8436 -1.4072 -1.4072 -0.3886 -0.3886 0.2657 0.2657 2.9768 2.9768 8.2146 8.2146 8.6305 8.6305 k = 0.5000 0.2419 0.2703 ( 1946 PWs) bands (ev): -11.6638 -11.6638 -3.8548 -3.8548 -1.3054 -1.3054 -0.3841 -0.3841 0.1651 0.1651 3.0050 3.0050 8.2720 8.2720 8.5901 8.5901 k = 0.5000 0.2497 0.2593 ( 1944 PWs) bands (ev): -11.6669 -11.6669 -3.8644 -3.8644 -1.2042 -1.2042 -0.3838 -0.3838 0.0683 0.0683 3.0296 3.0296 8.3257 8.3257 8.5555 8.5555 k = 0.5000 0.2575 0.2483 ( 1934 PWs) bands (ev): -11.6694 -11.6694 -3.8723 -3.8723 -1.1048 -1.1048 -0.3897 -0.3897 -0.0214 -0.0214 3.0504 3.0504 8.3743 8.3743 8.5269 8.5269 k = 0.5000 0.2653 0.2372 ( 1934 PWs) bands (ev): -11.6714 -11.6714 -3.8784 -3.8784 -1.0098 -1.0098 -0.4049 -0.4049 -0.0983 -0.0983 3.0670 3.0670 8.4158 8.4158 8.5045 8.5045 k = 0.5000 0.2731 0.2262 ( 1936 PWs) bands (ev): -11.6728 -11.6728 -3.8828 -3.8828 -0.9239 -0.9239 -0.4317 -0.4317 -0.1553 -0.1553 3.0790 3.0790 8.4479 8.4479 8.4884 8.4884 k = 0.5000 0.2809 0.2152 ( 1944 PWs) bands (ev): -11.6736 -11.6736 -3.8855 -3.8855 -0.8578 -0.8578 -0.4639 -0.4639 -0.1881 -0.1881 3.0863 3.0863 8.4684 8.4684 8.4787 8.4787 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -11.6739 -11.6739 -3.8864 -3.8864 -0.8311 -0.8311 -0.4799 -0.4799 -0.1984 -0.1984 3.0888 3.0888 8.4754 8.4754 8.4754 8.4754 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -11.6739 -11.6739 -3.8864 -3.8864 -0.8311 -0.8311 -0.4799 -0.4799 -0.1984 -0.1984 3.0888 3.0888 8.4754 8.4754 8.4754 8.4754 k = 0.4961 0.2864 0.2169 ( 1942 PWs) bands (ev): -11.6736 -11.6736 -3.8855 -3.8855 -0.8578 -0.8578 -0.4638 -0.4638 -0.1881 -0.1881 3.0863 3.0863 8.4684 8.4684 8.4787 8.4787 k = 0.4922 0.2842 0.2296 ( 1939 PWs) bands (ev): -11.6728 -11.6728 -3.8828 -3.8828 -0.9241 -0.9241 -0.4316 -0.4316 -0.1552 -0.1552 3.0790 3.0790 8.4478 8.4478 8.4884 8.4884 k = 0.4883 0.2819 0.2424 ( 1935 PWs) bands (ev): -11.6714 -11.6714 -3.8784 -3.8784 -1.0102 -1.0102 -0.4047 -0.4047 -0.0981 -0.0981 3.0669 3.0669 8.4156 8.4156 8.5046 8.5046 k = 0.4844 0.2797 0.2552 ( 1937 PWs) bands (ev): -11.6694 -11.6694 -3.8722 -3.8722 -1.1054 -1.1054 -0.3894 -0.3894 -0.0211 -0.0211 3.0503 3.0503 8.3739 8.3739 8.5273 8.5273 k = 0.4805 0.2774 0.2679 ( 1939 PWs) bands (ev): -11.6669 -11.6669 -3.8643 -3.8643 -1.2049 -1.2049 -0.3833 -0.3833 0.0685 0.0685 3.0295 3.0295 8.3249 8.3249 8.5563 8.5563 k = 0.4766 0.2751 0.2807 ( 1941 PWs) bands (ev): -11.6638 -11.6638 -3.8547 -3.8547 -1.3064 -1.3064 -0.3832 -0.3832 0.1651 0.1651 3.0049 3.0049 8.2706 8.2706 8.5916 8.5916 k = 0.4727 0.2729 0.2934 ( 1945 PWs) bands (ev): -11.6602 -11.6602 -3.8435 -3.8435 -1.4085 -1.4085 -0.3869 -0.3869 0.2650 0.2650 2.9768 2.9768 8.2123 8.2123 8.6331 8.6331 k = 0.4688 0.2706 0.3062 ( 1943 PWs) bands (ev): -11.6562 -11.6562 -3.8305 -3.8305 -1.5104 -1.5104 -0.3933 -0.3933 0.3663 0.3663 2.9459 2.9459 8.1511 8.1511 8.6807 8.6807 k = 0.4648 0.2684 0.3189 ( 1948 PWs) bands (ev): -11.6517 -11.6517 -3.8160 -3.8160 -1.6115 -1.6115 -0.4018 -0.4018 0.4674 0.4674 2.9128 2.9128 8.0877 8.0877 8.7344 8.7344 k = 0.4609 0.2661 0.3317 ( 1954 PWs) bands (ev): -11.6467 -11.6467 -3.8000 -3.8000 -1.7115 -1.7115 -0.4118 -0.4118 0.5673 0.5673 2.8780 2.8780 8.0226 8.0226 8.7939 8.7939 k = 0.4570 0.2639 0.3445 ( 1952 PWs) bands (ev): -11.6414 -11.6414 -3.7825 -3.7825 -1.8098 -1.8098 -0.4232 -0.4232 0.6652 0.6652 2.8424 2.8424 7.9561 7.9561 8.8591 8.8591 k = 0.4531 0.2616 0.3572 ( 1950 PWs) bands (ev): -11.6357 -11.6357 -3.7637 -3.7637 -1.9062 -1.9062 -0.4357 -0.4357 0.7600 0.7600 2.8068 2.8068 7.8884 7.8884 8.9299 8.9299 k = 0.4492 0.2594 0.3700 ( 1952 PWs) bands (ev): -11.6296 -11.6296 -3.7436 -3.7436 -2.0004 -2.0004 -0.4491 -0.4491 0.8510 0.8510 2.7721 2.7721 7.8195 7.8195 9.0062 9.0062 k = 0.4453 0.2571 0.3827 ( 1949 PWs) bands (ev): -11.6233 -11.6233 -3.7224 -3.7224 -2.0921 -2.0921 -0.4633 -0.4633 0.9371 0.9371 2.7392 2.7392 7.7497 7.7497 9.0876 9.0876 k = 0.4414 0.2548 0.3955 ( 1948 PWs) bands (ev): -11.6168 -11.6168 -3.7003 -3.7003 -2.1809 -2.1809 -0.4781 -0.4781 1.0173 1.0173 2.7093 2.7093 7.6789 7.6789 9.1739 9.1739 k = 0.4375 0.2526 0.4082 ( 1948 PWs) bands (ev): -11.6100 -11.6100 -3.6774 -3.6774 -2.2665 -2.2665 -0.4934 -0.4934 1.0905 1.0905 2.6835 2.6835 7.6072 7.6072 9.2650 9.2650 k = 0.4336 0.2503 0.4210 ( 1952 PWs) bands (ev): -11.6031 -11.6031 -3.6542 -3.6542 -2.3485 -2.3485 -0.5092 -0.5092 1.1554 1.1554 2.6632 2.6632 7.5347 7.5347 9.3606 9.3606 k = 0.4297 0.2481 0.4338 ( 1950 PWs) bands (ev): -11.5962 -11.5962 -3.6310 -3.6310 -2.4264 -2.4264 -0.5252 -0.5252 1.2109 1.2109 2.6495 2.6495 7.4614 7.4614 9.4603 9.4603 k = 0.4258 0.2458 0.4465 ( 1948 PWs) bands (ev): -11.5892 -11.5892 -3.6081 -3.6081 -2.4995 -2.4995 -0.5414 -0.5414 1.2560 1.2560 2.6434 2.6434 7.3875 7.3875 9.5637 9.5637 k = 0.4219 0.2436 0.4593 ( 1948 PWs) bands (ev): -11.5822 -11.5822 -3.5864 -3.5864 -2.5672 -2.5672 -0.5577 -0.5577 1.2898 1.2898 2.6458 2.6458 7.3131 7.3131 9.6705 9.6705 k = 0.4180 0.2413 0.4720 ( 1948 PWs) bands (ev): -11.5753 -11.5753 -3.5664 -3.5664 -2.6286 -2.6286 -0.5739 -0.5739 1.3120 1.3120 2.6569 2.6569 7.2384 7.2384 9.7800 9.7800 k = 0.4141 0.2391 0.4848 ( 1944 PWs) bands (ev): -11.5686 -11.5686 -3.5492 -3.5492 -2.6827 -2.6827 -0.5901 -0.5901 1.3229 1.3229 2.6764 2.6764 7.1635 7.1635 9.8919 9.8919 k = 0.4102 0.2368 0.4976 ( 1942 PWs) bands (ev): -11.5620 -11.5620 -3.5358 -3.5358 -2.7283 -2.7283 -0.6060 -0.6060 1.3231 1.3231 2.7036 2.7036 7.0888 7.0888 10.0051 10.0051 k = 0.4062 0.2345 0.5103 ( 1941 PWs) bands (ev): -11.5557 -11.5557 -3.5273 -3.5273 -2.7641 -2.7641 -0.6216 -0.6216 1.3138 1.3138 2.7374 2.7374 7.0144 7.0144 10.1190 10.1190 k = 0.4023 0.2323 0.5231 ( 1936 PWs) bands (ev): -11.5498 -11.5498 -3.5248 -3.5248 -2.7892 -2.7892 -0.6369 -0.6369 1.2962 1.2962 2.7763 2.7763 6.9406 6.9406 10.2323 10.2323 k = 0.3984 0.2300 0.5358 ( 1930 PWs) bands (ev): -11.5442 -11.5442 -3.5288 -3.5288 -2.8029 -2.8029 -0.6517 -0.6517 1.2717 1.2717 2.8189 2.8189 6.8677 6.8677 10.3437 10.3437 k = 0.3945 0.2278 0.5486 ( 1926 PWs) bands (ev): -11.5390 -11.5390 -3.5392 -3.5392 -2.8051 -2.8051 -0.6659 -0.6659 1.2415 1.2415 2.8638 2.8638 6.7961 6.7961 10.4515 10.4515 k = 0.3906 0.2255 0.5613 ( 1926 PWs) bands (ev): -11.5344 -11.5344 -3.5553 -3.5553 -2.7966 -2.7966 -0.6796 -0.6796 1.2068 1.2068 2.9099 2.9099 6.7260 6.7260 10.5538 10.5538 k = 0.3867 0.2233 0.5741 ( 1928 PWs) bands (ev): -11.5303 -11.5303 -3.5760 -3.5760 -2.7785 -2.7785 -0.6925 -0.6925 1.1684 1.1684 2.9561 2.9561 6.6578 6.6578 10.6481 10.6481 k = 0.3828 0.2210 0.5869 ( 1930 PWs) bands (ev): -11.5269 -11.5269 -3.5998 -3.5998 -2.7520 -2.7520 -0.7047 -0.7047 1.1272 1.1272 3.0015 3.0015 6.5918 6.5918 10.7321 10.7321 k = 0.3789 0.2188 0.5996 ( 1928 PWs) bands (ev): -11.5241 -11.5241 -3.6253 -3.6253 -2.7186 -2.7186 -0.7162 -0.7162 1.0838 1.0838 3.0454 3.0454 6.5283 6.5283 10.8035 10.8035 k = 0.3750 0.2165 0.6124 ( 1926 PWs) bands (ev): -11.5221 -11.5221 -3.6513 -3.6513 -2.6794 -2.6794 -0.7267 -0.7267 1.0387 1.0387 3.0871 3.0871 6.4678 6.4678 10.8619 10.8619 k = 0.6250-0.0722 0.4082 ( 1926 PWs) bands (ev): -11.5221 -11.5221 -3.6513 -3.6513 -2.6794 -2.6794 -0.7267 -0.7267 1.0387 1.0387 3.0871 3.0871 6.4678 6.4678 10.8619 10.8619 k = 0.6184-0.0836 0.4082 ( 1934 PWs) bands (ev): -11.5194 -11.5194 -3.6941 -3.6941 -2.6071 -2.6071 -0.7434 -0.7434 0.9602 0.9602 3.1544 3.1544 6.3693 6.3693 10.9507 10.9507 k = 0.6118-0.0950 0.4082 ( 1934 PWs) bands (ev): -11.5172 -11.5172 -3.7346 -3.7346 -2.5314 -2.5314 -0.7595 -0.7595 0.8787 0.8787 3.2198 3.2198 6.2725 6.2725 11.0411 11.0411 k = 0.6053-0.1064 0.4082 ( 1930 PWs) bands (ev): -11.5153 -11.5153 -3.7730 -3.7730 -2.4523 -2.4523 -0.7749 -0.7749 0.7944 0.7944 3.2833 3.2833 6.1783 6.1783 11.1337 11.1337 k = 0.5987-0.1177 0.4082 ( 1930 PWs) bands (ev): -11.5138 -11.5138 -3.8091 -3.8091 -2.3700 -2.3700 -0.7895 -0.7895 0.7074 0.7074 3.3445 3.3445 6.0873 6.0873 11.2288 11.2288 k = 0.5921-0.1291 0.4082 ( 1934 PWs) bands (ev): -11.5126 -11.5126 -3.8430 -3.8430 -2.2846 -2.2846 -0.8034 -0.8034 0.6176 0.6176 3.4032 3.4032 6.0001 6.0001 11.3266 11.3266 k = 0.5855-0.1405 0.4082 ( 1938 PWs) bands (ev): -11.5116 -11.5116 -3.8746 -3.8746 -2.1963 -2.1963 -0.8164 -0.8164 0.5254 0.5254 3.4591 3.4591 5.9171 5.9171 11.4268 11.4268 k = 0.5789-0.1519 0.4082 ( 1942 PWs) bands (ev): -11.5108 -11.5108 -3.9039 -3.9039 -2.1053 -2.1053 -0.8286 -0.8286 0.4307 0.4307 3.5121 3.5121 5.8389 5.8389 11.5287 11.5287 k = 0.5724-0.1633 0.4082 ( 1948 PWs) bands (ev): -11.5103 -11.5103 -3.9309 -3.9309 -2.0118 -2.0118 -0.8399 -0.8399 0.3337 0.3337 3.5619 3.5619 5.7658 5.7658 11.6316 11.6316 k = 0.5658-0.1747 0.4082 ( 1948 PWs) bands (ev): -11.5099 -11.5099 -3.9556 -3.9556 -1.9160 -1.9160 -0.8502 -0.8502 0.2347 0.2347 3.6083 3.6083 5.6981 5.6981 11.7347 11.7347 k = 0.5592-0.1861 0.4082 ( 1938 PWs) bands (ev): -11.5096 -11.5096 -3.9780 -3.9780 -1.8181 -1.8181 -0.8595 -0.8595 0.1338 0.1338 3.6511 3.6511 5.6362 5.6362 11.8368 11.8368 k = 0.5526-0.1975 0.4082 ( 1938 PWs) bands (ev): -11.5094 -11.5094 -3.9980 -3.9980 -1.7184 -1.7184 -0.8678 -0.8678 0.0313 0.0313 3.6899 3.6899 5.5803 5.5803 11.9367 11.9367 k = 0.5461-0.2089 0.4082 ( 1950 PWs) bands (ev): -11.5094 -11.5094 -4.0158 -4.0158 -1.6172 -1.6172 -0.8749 -0.8749 -0.0727 -0.0727 3.7247 3.7247 5.5305 5.5305 12.0330 12.0330 k = 0.5395-0.2203 0.4082 ( 1948 PWs) bands (ev): -11.5093 -11.5093 -4.0311 -4.0311 -1.5149 -1.5149 -0.8807 -0.8807 -0.1779 -0.1779 3.7554 3.7554 5.4871 5.4871 12.1238 12.1238 k = 0.5329-0.2317 0.4082 ( 1956 PWs) bands (ev): -11.5093 -11.5093 -4.0441 -4.0441 -1.4123 -1.4123 -0.8848 -0.8848 -0.2838 -0.2838 3.7815 3.7815 5.4502 5.4502 12.2072 12.2072 k = 0.5263-0.2431 0.4082 ( 1958 PWs) bands (ev): -11.5094 -11.5094 -4.0548 -4.0548 -1.3102 -1.3102 -0.8868 -0.8868 -0.3899 -0.3899 3.8032 3.8032 5.4198 5.4198 12.2808 12.2808 k = 0.5197-0.2545 0.4082 ( 1960 PWs) bands (ev): -11.5094 -11.5094 -4.0631 -4.0631 -1.2111 -1.2111 -0.8852 -0.8852 -0.4955 -0.4955 3.8201 3.8201 5.3961 5.3961 12.3421 12.3421 k = 0.5132-0.2659 0.4082 ( 1964 PWs) bands (ev): -11.5095 -11.5095 -4.0690 -4.0690 -1.1202 -1.1202 -0.8757 -0.8757 -0.5992 -0.5992 3.8323 3.8323 5.3791 5.3791 12.3883 12.3883 k = 0.5066-0.2773 0.4082 ( 1964 PWs) bands (ev): -11.5095 -11.5095 -4.0725 -4.0725 -1.0516 -1.0516 -0.8475 -0.8475 -0.6981 -0.6981 3.8397 3.8397 5.3690 5.3690 12.4171 12.4171 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -11.5095 -11.5095 -4.0737 -4.0737 -1.0260 -1.0260 -0.7947 -0.7947 -0.7772 -0.7772 3.8421 3.8421 5.3655 5.3655 12.4269 12.4269 Writing output data file H2Se.save init_run : 0.05s CPU 0.15s WALL ( 1 calls) electrons : 24.68s CPU 25.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 24.68s CPU 25.39s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 350 calls) cegterg : 23.02s CPU 23.47s WALL ( 485 calls) Called by sum_band: Called by *egterg: h_psi : 10.90s CPU 11.07s WALL ( 7411 calls) s_psi : 0.06s CPU 0.09s WALL ( 7411 calls) g_psi : 0.04s CPU 0.03s WALL ( 6576 calls) cdiaghg : 11.35s CPU 11.57s WALL ( 6926 calls) cegterg:over : 0.62s CPU 0.67s WALL ( 6576 calls) cegterg:upda : 0.56s CPU 0.54s WALL ( 6576 calls) cegterg:last : 0.20s CPU 0.27s WALL ( 1176 calls) cdiaghg:chol : 0.68s CPU 0.66s WALL ( 6926 calls) cdiaghg:inve : 0.12s CPU 0.15s WALL ( 6926 calls) cdiaghg:para : 0.90s CPU 0.86s WALL ( 13852 calls) Called by h_psi: h_psi:vloc : 10.47s CPU 10.65s WALL ( 7411 calls) h_psi:vnl : 0.40s CPU 0.40s WALL ( 7411 calls) add_vuspsi : 0.11s CPU 0.11s WALL ( 7411 calls) General routines calbec : 0.28s CPU 0.27s WALL ( 7411 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.88s CPU 9.98s WALL ( 225844 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.09s WALL ( 700 calls) Parallel routines fft_scatter : 4.88s CPU 5.03s WALL ( 225867 calls) PWSCF : 29.20s CPU 38.66s WALL This run was terminated on: 19:10:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=