Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:56:19 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: ./RbH.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 32 22 7 727 430 72 Max 33 23 8 731 437 74 Sum 1159 823 253 26229 15593 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.0669 a.u. unit-cell volume = 371.1932 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.066869 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Rb 9.00 85.46780 Rb( 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 0.1132076), 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 0.1886793), 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 0.3113208), 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 0.3867925), 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 0.4622642), 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 0.1018519 0.6018519), 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 0.1481482 0.6481482), 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 0.1086957 0.1086957), 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 0.1413044 0.1413044), 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 0.3586957), 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 0.3913044), 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 0.5039063), 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 0.5195313), 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 0.5429688), wk = 0.0028571 k( 219) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028571 k( 220) = ( 0.5507812 0.3984375 0.5507813), 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 0.5664063), 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 0.5898438), wk = 0.0028571 k( 231) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028571 k( 232) = ( 0.5976562 0.3046875 0.5976563), 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 0.6132813), 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 0.6315790), 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 0.7434211), 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 0.6013514), 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 0.4459460 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 0.4414063 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 0.4101563 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 0.3945313 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 0.3789063 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 0.5065790), wk = 0.0028571 k( 350) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 Dense grid: 26229 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 106, 18) NL pseudopotentials 0.03 Mb ( 53, 36) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 729) G-vector shells 0.00 Mb ( 237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 106, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 36, 2, 18) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./RbH.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.6 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.7 secs Computing kpt #: 6 total cpu time spent up to now is 1.8 secs Computing kpt #: 7 total cpu time spent up to now is 1.9 secs Computing kpt #: 8 total cpu time spent up to now is 2.0 secs Computing kpt #: 9 total cpu time spent up to now is 2.1 secs Computing kpt #: 10 total cpu time spent up to now is 2.1 secs Computing kpt #: 11 total cpu time spent up to now is 2.2 secs Computing kpt #: 12 total cpu time spent up to now is 2.3 secs Computing kpt #: 13 total cpu time spent up to now is 2.4 secs Computing kpt #: 14 total cpu time spent up to now is 2.5 secs Computing kpt #: 15 total cpu time spent up to now is 2.5 secs Computing kpt #: 16 total cpu time spent up to now is 2.6 secs Computing kpt #: 17 total cpu time spent up to now is 2.7 secs Computing kpt #: 18 total cpu time spent up to now is 2.8 secs Computing kpt #: 19 total cpu time spent up to now is 2.9 secs Computing kpt #: 20 total cpu time spent up to now is 2.9 secs Computing kpt #: 21 total cpu time spent up to now is 3.0 secs Computing kpt #: 22 total cpu time spent up to now is 3.1 secs Computing kpt #: 23 total cpu time spent up to now is 3.2 secs Computing kpt #: 24 total cpu time spent up to now is 3.2 secs Computing kpt #: 25 total cpu time spent up to now is 3.3 secs Computing kpt #: 26 total cpu time spent up to now is 3.4 secs Computing kpt #: 27 total cpu time spent up to now is 3.5 secs Computing kpt #: 28 total cpu time spent up to now is 3.6 secs Computing kpt #: 29 total cpu time spent up to now is 3.6 secs Computing kpt #: 30 total cpu time spent up to now is 3.7 secs Computing kpt #: 31 total cpu time spent up to now is 3.8 secs Computing kpt #: 32 total cpu time spent up to now is 3.9 secs Computing kpt #: 33 total cpu time spent up to now is 4.0 secs Computing kpt #: 34 total cpu time spent up to now is 4.0 secs Computing kpt #: 35 total cpu time spent up to now is 4.1 secs Computing kpt #: 36 total cpu time spent up to now is 4.2 secs Computing kpt #: 37 total cpu time spent up to now is 4.5 secs Computing kpt #: 38 total cpu time spent up to now is 4.6 secs Computing kpt #: 39 total cpu time spent up to now is 4.7 secs Computing kpt #: 40 total cpu time spent up to now is 4.8 secs Computing kpt #: 41 total cpu time spent up to now is 4.9 secs Computing kpt #: 42 total cpu time spent up to now is 5.0 secs Computing kpt #: 43 total cpu time spent up to now is 5.0 secs Computing kpt #: 44 total cpu time spent up to now is 5.1 secs Computing kpt #: 45 total cpu time spent up to now is 5.2 secs Computing kpt #: 46 total cpu time spent up to now is 5.3 secs Computing kpt #: 47 total cpu time spent up to now is 5.4 secs Computing kpt #: 48 total cpu time spent up to now is 5.5 secs Computing kpt #: 49 total cpu time spent up to now is 5.6 secs Computing kpt #: 50 total cpu time spent up to now is 5.7 secs Computing kpt #: 51 total cpu time spent up to now is 5.8 secs Computing kpt #: 52 total cpu time spent up to now is 5.9 secs Computing kpt #: 53 total cpu time spent up to now is 6.0 secs Computing kpt #: 54 total cpu time spent up to now is 6.1 secs Computing kpt #: 55 total cpu time spent up to now is 6.2 secs Computing kpt #: 56 total cpu time spent up to now is 6.3 secs Computing kpt #: 57 total cpu time spent up to now is 6.4 secs Computing kpt #: 58 total cpu time spent up to now is 6.5 secs Computing kpt #: 59 total cpu time spent up to now is 6.6 secs Computing kpt #: 60 total cpu time spent up to now is 6.7 secs Computing kpt #: 61 total cpu time spent up to now is 6.8 secs Computing kpt #: 62 total cpu time spent up to now is 6.9 secs Computing kpt #: 63 total cpu time spent up to now is 7.0 secs Computing kpt #: 64 total cpu time spent up to now is 7.1 secs Computing kpt #: 65 total cpu time spent up to now is 7.3 secs Computing kpt #: 66 total cpu time spent up to now is 7.4 secs Computing kpt #: 67 total cpu time spent up to now is 7.5 secs Computing kpt #: 68 total cpu time spent up to now is 7.6 secs Computing kpt #: 69 total cpu time spent up to now is 7.7 secs Computing kpt #: 70 total cpu time spent up to now is 7.8 secs Computing kpt #: 71 total cpu time spent up to now is 7.9 secs Computing kpt #: 72 total cpu time spent up to now is 8.0 secs Computing kpt #: 73 total cpu time spent up to now is 8.1 secs Computing kpt #: 74 total cpu time spent up to now is 8.3 secs Computing kpt #: 75 total cpu time spent up to now is 8.4 secs Computing kpt #: 76 total cpu time spent up to now is 8.5 secs Computing kpt #: 77 total cpu time spent up to now is 8.6 secs Computing kpt #: 78 total cpu time spent up to now is 8.8 secs Computing kpt #: 79 total cpu time spent up to now is 8.9 secs Computing kpt #: 80 total cpu time spent up to now is 9.0 secs Computing kpt #: 81 total cpu time spent up to now is 9.2 secs Computing kpt #: 82 total cpu time spent up to now is 9.3 secs Computing kpt #: 83 total cpu time spent up to now is 9.4 secs Computing kpt #: 84 total cpu time spent up to now is 9.6 secs Computing kpt #: 85 total cpu time spent up to now is 9.7 secs Computing kpt #: 86 total cpu time spent up to now is 9.8 secs Computing kpt #: 87 total cpu time spent up to now is 9.9 secs Computing kpt #: 88 total cpu time spent up to now is 10.0 secs Computing kpt #: 89 total cpu time spent up to now is 10.1 secs Computing kpt #: 90 total cpu time spent up to now is 10.2 secs Computing kpt #: 91 total cpu time spent up to now is 10.3 secs Computing kpt #: 92 total cpu time spent up to now is 10.4 secs Computing kpt #: 93 total cpu time spent up to now is 10.5 secs Computing kpt #: 94 total cpu time spent up to now is 10.6 secs Computing kpt #: 95 total cpu time spent up to now is 10.6 secs Computing kpt #: 96 total cpu time spent up to now is 10.7 secs Computing kpt #: 97 total cpu time spent up to now is 10.8 secs Computing kpt #: 98 total cpu time spent up to now is 10.9 secs Computing kpt #: 99 total cpu time spent up to now is 10.9 secs Computing kpt #: 100 total cpu time spent up to now is 11.0 secs Computing kpt #: 101 total cpu time spent up to now is 11.1 secs Computing kpt #: 102 total cpu time spent up to now is 11.1 secs Computing kpt #: 103 total cpu time spent up to now is 11.2 secs Computing kpt #: 104 total cpu time spent up to now is 11.3 secs Computing kpt #: 105 total cpu time spent up to now is 11.4 secs Computing kpt #: 106 total cpu time spent up to now is 11.4 secs Computing kpt #: 107 total cpu time spent up to now is 11.5 secs Computing kpt #: 108 total cpu time spent up to now is 11.6 secs Computing kpt #: 109 total cpu time spent up to now is 11.7 secs Computing kpt #: 110 total cpu time spent up to now is 11.7 secs Computing kpt #: 111 total cpu time spent up to now is 11.8 secs Computing kpt #: 112 total cpu time spent up to now is 11.9 secs Computing kpt #: 113 total cpu time spent up to now is 12.0 secs Computing kpt #: 114 total cpu time spent up to now is 12.1 secs Computing kpt #: 115 total cpu time spent up to now is 12.2 secs Computing kpt #: 116 total cpu time spent up to now is 12.3 secs Computing kpt #: 117 total cpu time spent up to now is 12.4 secs Computing kpt #: 118 total cpu time spent up to now is 12.5 secs Computing kpt #: 119 total cpu time spent up to now is 12.6 secs Computing kpt #: 120 total cpu time spent up to now is 12.7 secs Computing kpt #: 121 total cpu time spent up to now is 12.8 secs Computing kpt #: 122 total cpu time spent up to now is 12.9 secs Computing kpt #: 123 total cpu time spent up to now is 13.0 secs Computing kpt #: 124 total cpu time spent up to now is 13.1 secs Computing kpt #: 125 total cpu time spent up to now is 13.2 secs Computing kpt #: 126 total cpu time spent up to now is 13.3 secs Computing kpt #: 127 total cpu time spent up to now is 13.4 secs Computing kpt #: 128 total cpu time spent up to now is 13.5 secs Computing kpt #: 129 total cpu time spent up to now is 13.5 secs Computing kpt #: 130 total cpu time spent up to now is 13.6 secs Computing kpt #: 131 total cpu time spent up to now is 13.7 secs Computing kpt #: 132 total cpu time spent up to now is 13.8 secs Computing kpt #: 133 total cpu time spent up to now is 13.9 secs Computing kpt #: 134 total cpu time spent up to now is 14.0 secs Computing kpt #: 135 total cpu time spent up to now is 14.1 secs Computing kpt #: 136 total cpu time spent up to now is 14.2 secs Computing kpt #: 137 total cpu time spent up to now is 14.3 secs Computing kpt #: 138 total cpu time spent up to now is 14.4 secs Computing kpt #: 139 total cpu time spent up to now is 14.4 secs Computing kpt #: 140 total cpu time spent up to now is 14.5 secs Computing kpt #: 141 total cpu time spent up to now is 14.6 secs Computing kpt #: 142 total cpu time spent up to now is 14.7 secs Computing kpt #: 143 total cpu time spent up to now is 14.8 secs Computing kpt #: 144 total cpu time spent up to now is 14.9 secs Computing kpt #: 145 total cpu time spent up to now is 15.0 secs Computing kpt #: 146 total cpu time spent up to now is 15.1 secs Computing kpt #: 147 total cpu time spent up to now is 15.2 secs Computing kpt #: 148 total cpu time spent up to now is 15.2 secs Computing kpt #: 149 total cpu time spent up to now is 15.3 secs Computing kpt #: 150 total cpu time spent up to now is 15.4 secs Computing kpt #: 151 total cpu time spent up to now is 15.5 secs Computing kpt #: 152 total cpu time spent up to now is 15.6 secs Computing kpt #: 153 total cpu time spent up to now is 15.7 secs Computing kpt #: 154 total cpu time spent up to now is 15.7 secs Computing kpt #: 155 total cpu time spent up to now is 15.8 secs Computing kpt #: 156 total cpu time spent up to now is 15.9 secs Computing kpt #: 157 total cpu time spent up to now is 16.0 secs Computing kpt #: 158 total cpu time spent up to now is 16.1 secs Computing kpt #: 159 total cpu time spent up to now is 16.1 secs Computing kpt #: 160 total cpu time spent up to now is 16.2 secs Computing kpt #: 161 total cpu time spent up to now is 16.3 secs Computing kpt #: 162 total cpu time spent up to now is 16.4 secs Computing kpt #: 163 total cpu time spent up to now is 16.5 secs Computing kpt #: 164 total cpu time spent up to now is 16.6 secs Computing kpt #: 165 total cpu time spent up to now is 16.6 secs Computing kpt #: 166 total cpu time spent up to now is 16.7 secs Computing kpt #: 167 total cpu time spent up to now is 16.8 secs Computing kpt #: 168 total cpu time spent up to now is 16.9 secs Computing kpt #: 169 total cpu time spent up to now is 17.0 secs Computing kpt #: 170 total cpu time spent up to now is 17.1 secs Computing kpt #: 171 total cpu time spent up to now is 17.1 secs Computing kpt #: 172 total cpu time spent up to now is 17.2 secs Computing kpt #: 173 total cpu time spent up to now is 17.3 secs Computing kpt #: 174 total cpu time spent up to now is 17.4 secs Computing kpt #: 175 total cpu time spent up to now is 17.5 secs Computing kpt #: 176 total cpu time spent up to now is 17.5 secs Computing kpt #: 177 total cpu time spent up to now is 17.6 secs Computing kpt #: 178 total cpu time spent up to now is 17.7 secs Computing kpt #: 179 total cpu time spent up to now is 17.8 secs Computing kpt #: 180 total cpu time spent up to now is 17.9 secs Computing kpt #: 181 total cpu time spent up to now is 17.9 secs Computing kpt #: 182 total cpu time spent up to now is 18.0 secs Computing kpt #: 183 total cpu time spent up to now is 18.1 secs Computing kpt #: 184 total cpu time spent up to now is 18.2 secs Computing kpt #: 185 total cpu time spent up to now is 18.2 secs Computing kpt #: 186 total cpu time spent up to now is 18.3 secs Computing kpt #: 187 total cpu time spent up to now is 18.4 secs Computing kpt #: 188 total cpu time spent up to now is 18.5 secs Computing kpt #: 189 total cpu time spent up to now is 18.6 secs Computing kpt #: 190 total cpu time spent up to now is 18.7 secs Computing kpt #: 191 total cpu time spent up to now is 18.8 secs Computing kpt #: 192 total cpu time spent up to now is 18.9 secs Computing kpt #: 193 total cpu time spent up to now is 19.0 secs Computing kpt #: 194 total cpu time spent up to now is 19.0 secs Computing kpt #: 195 total cpu time spent up to now is 19.1 secs Computing kpt #: 196 total cpu time spent up to now is 19.2 secs Computing kpt #: 197 total cpu time spent up to now is 19.3 secs Computing kpt #: 198 total cpu time spent up to now is 19.4 secs Computing kpt #: 199 total cpu time spent up to now is 19.5 secs Computing kpt #: 200 total cpu time spent up to now is 19.6 secs Computing kpt #: 201 total cpu time spent up to now is 19.7 secs Computing kpt #: 202 total cpu time spent up to now is 19.8 secs Computing kpt #: 203 total cpu time spent up to now is 19.9 secs Computing kpt #: 204 total cpu time spent up to now is 20.0 secs Computing kpt #: 205 total cpu time spent up to now is 20.1 secs Computing kpt #: 206 total cpu time spent up to now is 20.2 secs Computing kpt #: 207 total cpu time spent up to now is 20.3 secs Computing kpt #: 208 total cpu time spent up to now is 20.4 secs Computing kpt #: 209 total cpu time spent up to now is 20.4 secs Computing kpt #: 210 total cpu time spent up to now is 20.5 secs Computing kpt #: 211 total cpu time spent up to now is 20.6 secs Computing kpt #: 212 total cpu time spent up to now is 20.6 secs Computing kpt #: 213 total cpu time spent up to now is 20.7 secs Computing kpt #: 214 total cpu time spent up to now is 20.8 secs Computing kpt #: 215 total cpu time spent up to now is 20.9 secs Computing kpt #: 216 total cpu time spent up to now is 20.9 secs Computing kpt #: 217 total cpu time spent up to now is 21.0 secs Computing kpt #: 218 total cpu time spent up to now is 21.1 secs Computing kpt #: 219 total cpu time spent up to now is 21.2 secs Computing kpt #: 220 total cpu time spent up to now is 21.2 secs Computing kpt #: 221 total cpu time spent up to now is 21.3 secs Computing kpt #: 222 total cpu time spent up to now is 21.4 secs Computing kpt #: 223 total cpu time spent up to now is 21.5 secs Computing kpt #: 224 total cpu time spent up to now is 21.6 secs Computing kpt #: 225 total cpu time spent up to now is 21.6 secs Computing kpt #: 226 total cpu time spent up to now is 21.7 secs Computing kpt #: 227 total cpu time spent up to now is 21.8 secs Computing kpt #: 228 total cpu time spent up to now is 21.9 secs Computing kpt #: 229 total cpu time spent up to now is 22.0 secs Computing kpt #: 230 total cpu time spent up to now is 22.0 secs Computing kpt #: 231 total cpu time spent up to now is 22.1 secs Computing kpt #: 232 total cpu time spent up to now is 22.2 secs Computing kpt #: 233 total cpu time spent up to now is 22.2 secs Computing kpt #: 234 total cpu time spent up to now is 22.3 secs Computing kpt #: 235 total cpu time spent up to now is 22.4 secs Computing kpt #: 236 total cpu time spent up to now is 22.5 secs Computing kpt #: 237 total cpu time spent up to now is 22.5 secs Computing kpt #: 238 total cpu time spent up to now is 22.6 secs Computing kpt #: 239 total cpu time spent up to now is 22.7 secs Computing kpt #: 240 total cpu time spent up to now is 22.8 secs Computing kpt #: 241 total cpu time spent up to now is 22.8 secs Computing kpt #: 242 total cpu time spent up to now is 22.9 secs Computing kpt #: 243 total cpu time spent up to now is 23.0 secs Computing kpt #: 244 total cpu time spent up to now is 23.0 secs Computing kpt #: 245 total cpu time spent up to now is 23.1 secs Computing kpt #: 246 total cpu time spent up to now is 23.2 secs Computing kpt #: 247 total cpu time spent up to now is 23.3 secs Computing kpt #: 248 total cpu time spent up to now is 23.3 secs Computing kpt #: 249 total cpu time spent up to now is 23.4 secs Computing kpt #: 250 total cpu time spent up to now is 23.5 secs Computing kpt #: 251 total cpu time spent up to now is 23.6 secs Computing kpt #: 252 total cpu time spent up to now is 23.7 secs Computing kpt #: 253 total cpu time spent up to now is 23.8 secs Computing kpt #: 254 total cpu time spent up to now is 23.9 secs Computing kpt #: 255 total cpu time spent up to now is 24.0 secs Computing kpt #: 256 total cpu time spent up to now is 24.1 secs Computing kpt #: 257 total cpu time spent up to now is 24.3 secs Computing kpt #: 258 total cpu time spent up to now is 24.4 secs Computing kpt #: 259 total cpu time spent up to now is 24.5 secs Computing kpt #: 260 total cpu time spent up to now is 24.7 secs Computing kpt #: 261 total cpu time spent up to now is 24.8 secs Computing kpt #: 262 total cpu time spent up to now is 25.0 secs Computing kpt #: 263 total cpu time spent up to now is 25.2 secs Computing kpt #: 264 total cpu time spent up to now is 25.3 secs Computing kpt #: 265 total cpu time spent up to now is 25.4 secs Computing kpt #: 266 total cpu time spent up to now is 25.5 secs Computing kpt #: 267 total cpu time spent up to now is 25.6 secs Computing kpt #: 268 total cpu time spent up to now is 25.7 secs Computing kpt #: 269 total cpu time spent up to now is 25.8 secs Computing kpt #: 270 total cpu time spent up to now is 25.9 secs Computing kpt #: 271 total cpu time spent up to now is 26.0 secs Computing kpt #: 272 total cpu time spent up to now is 26.1 secs Computing kpt #: 273 total cpu time spent up to now is 26.2 secs Computing kpt #: 274 total cpu time spent up to now is 26.3 secs Computing kpt #: 275 total cpu time spent up to now is 26.4 secs Computing kpt #: 276 total cpu time spent up to now is 26.5 secs Computing kpt #: 277 total cpu time spent up to now is 26.7 secs Computing kpt #: 278 total cpu time spent up to now is 26.8 secs Computing kpt #: 279 total cpu time spent up to now is 26.8 secs Computing kpt #: 280 total cpu time spent up to now is 26.9 secs Computing kpt #: 281 total cpu time spent up to now is 27.0 secs Computing kpt #: 282 total cpu time spent up to now is 27.1 secs Computing kpt #: 283 total cpu time spent up to now is 27.2 secs Computing kpt #: 284 total cpu time spent up to now is 27.3 secs Computing kpt #: 285 total cpu time spent up to now is 27.3 secs Computing kpt #: 286 total cpu time spent up to now is 27.4 secs Computing kpt #: 287 total cpu time spent up to now is 27.5 secs Computing kpt #: 288 total cpu time spent up to now is 27.6 secs Computing kpt #: 289 total cpu time spent up to now is 27.6 secs Computing kpt #: 290 total cpu time spent up to now is 27.7 secs Computing kpt #: 291 total cpu time spent up to now is 27.8 secs Computing kpt #: 292 total cpu time spent up to now is 27.8 secs Computing kpt #: 293 total cpu time spent up to now is 27.9 secs Computing kpt #: 294 total cpu time spent up to now is 28.0 secs Computing kpt #: 295 total cpu time spent up to now is 28.1 secs Computing kpt #: 296 total cpu time spent up to now is 28.1 secs Computing kpt #: 297 total cpu time spent up to now is 28.2 secs Computing kpt #: 298 total cpu time spent up to now is 28.3 secs Computing kpt #: 299 total cpu time spent up to now is 28.4 secs Computing kpt #: 300 total cpu time spent up to now is 28.4 secs Computing kpt #: 301 total cpu time spent up to now is 28.5 secs Computing kpt #: 302 total cpu time spent up to now is 28.6 secs Computing kpt #: 303 total cpu time spent up to now is 28.6 secs Computing kpt #: 304 total cpu time spent up to now is 28.7 secs Computing kpt #: 305 total cpu time spent up to now is 28.8 secs Computing kpt #: 306 total cpu time spent up to now is 28.9 secs Computing kpt #: 307 total cpu time spent up to now is 28.9 secs Computing kpt #: 308 total cpu time spent up to now is 29.0 secs Computing kpt #: 309 total cpu time spent up to now is 29.1 secs Computing kpt #: 310 total cpu time spent up to now is 29.2 secs Computing kpt #: 311 total cpu time spent up to now is 29.2 secs Computing kpt #: 312 total cpu time spent up to now is 29.3 secs Computing kpt #: 313 total cpu time spent up to now is 29.4 secs Computing kpt #: 314 total cpu time spent up to now is 29.5 secs Computing kpt #: 315 total cpu time spent up to now is 29.6 secs Computing kpt #: 316 total cpu time spent up to now is 29.6 secs Computing kpt #: 317 total cpu time spent up to now is 29.7 secs Computing kpt #: 318 total cpu time spent up to now is 29.8 secs Computing kpt #: 319 total cpu time spent up to now is 29.9 secs Computing kpt #: 320 total cpu time spent up to now is 30.0 secs Computing kpt #: 321 total cpu time spent up to now is 30.0 secs Computing kpt #: 322 total cpu time spent up to now is 30.1 secs Computing kpt #: 323 total cpu time spent up to now is 30.2 secs Computing kpt #: 324 total cpu time spent up to now is 30.2 secs Computing kpt #: 325 total cpu time spent up to now is 30.3 secs Computing kpt #: 326 total cpu time spent up to now is 30.4 secs Computing kpt #: 327 total cpu time spent up to now is 30.5 secs Computing kpt #: 328 total cpu time spent up to now is 30.5 secs Computing kpt #: 329 total cpu time spent up to now is 30.6 secs Computing kpt #: 330 total cpu time spent up to now is 30.7 secs Computing kpt #: 331 total cpu time spent up to now is 30.7 secs Computing kpt #: 332 total cpu time spent up to now is 30.8 secs Computing kpt #: 333 total cpu time spent up to now is 30.9 secs Computing kpt #: 334 total cpu time spent up to now is 31.0 secs Computing kpt #: 335 total cpu time spent up to now is 31.0 secs Computing kpt #: 336 total cpu time spent up to now is 31.1 secs Computing kpt #: 337 total cpu time spent up to now is 31.2 secs Computing kpt #: 338 total cpu time spent up to now is 31.2 secs Computing kpt #: 339 total cpu time spent up to now is 31.3 secs Computing kpt #: 340 total cpu time spent up to now is 31.4 secs Computing kpt #: 341 total cpu time spent up to now is 31.5 secs Computing kpt #: 342 total cpu time spent up to now is 31.5 secs Computing kpt #: 343 total cpu time spent up to now is 31.6 secs Computing kpt #: 344 total cpu time spent up to now is 31.7 secs Computing kpt #: 345 total cpu time spent up to now is 31.8 secs Computing kpt #: 346 total cpu time spent up to now is 31.9 secs Computing kpt #: 347 total cpu time spent up to now is 32.0 secs Computing kpt #: 348 total cpu time spent up to now is 32.0 secs Computing kpt #: 349 total cpu time spent up to now is 32.1 secs Computing kpt #: 350 total cpu time spent up to now is 32.2 secs ethr = 1.00E-07, avg # of iterations = 17.6 total cpu time spent up to now is 32.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -23.9420 -23.9420 -8.4563 -8.4563 -7.5560 -7.5560 -7.5560 -7.5560 0.3645 0.3645 8.9137 8.9137 9.0436 9.0436 9.0436 9.0436 9.0652 9.0652 k = 0.0094-0.0054 0.0077 ( 1929 PWs) bands (ev): -23.9420 -23.9420 -8.4566 -8.4566 -7.5563 -7.5563 -7.5561 -7.5561 0.3663 0.3663 8.9103 8.9103 9.0410 9.0410 9.0443 9.0443 9.0646 9.0646 k = 0.0189-0.0109 0.0154 ( 1937 PWs) bands (ev): -23.9419 -23.9419 -8.4572 -8.4572 -7.5575 -7.5575 -7.5566 -7.5566 0.3714 0.3714 8.9001 8.9001 9.0314 9.0314 9.0464 9.0464 9.0645 9.0645 k = 0.0283-0.0163 0.0231 ( 1945 PWs) bands (ev): -23.9417 -23.9417 -8.4583 -8.4583 -7.5595 -7.5595 -7.5573 -7.5573 0.3800 0.3800 8.8830 8.8830 9.0132 9.0132 9.0498 9.0498 9.0667 9.0667 k = 0.0377-0.0218 0.0308 ( 1945 PWs) bands (ev): -23.9414 -23.9414 -8.4599 -8.4599 -7.5622 -7.5622 -7.5583 -7.5583 0.3919 0.3919 8.8585 8.8585 8.9871 8.9871 9.0547 9.0547 9.0712 9.0712 k = 0.0472-0.0272 0.0385 ( 1953 PWs) bands (ev): -23.9410 -23.9410 -8.4619 -8.4619 -7.5656 -7.5656 -7.5597 -7.5597 0.4071 0.4071 8.8262 8.8262 8.9538 8.9538 9.0611 9.0611 9.0775 9.0775 k = 0.0566-0.0327 0.0462 ( 1953 PWs) bands (ev): -23.9405 -23.9405 -8.4643 -8.4643 -7.5697 -7.5697 -7.5613 -7.5613 0.4256 0.4256 8.7857 8.7857 8.9141 8.9141 9.0689 9.0689 9.0856 9.0856 k = 0.0660-0.0381 0.0539 ( 1953 PWs) bands (ev): -23.9399 -23.9399 -8.4671 -8.4671 -7.5746 -7.5746 -7.5632 -7.5632 0.4471 0.4471 8.7369 8.7369 8.8687 8.8687 9.0781 9.0781 9.0954 9.0954 k = 0.0755-0.0436 0.0616 ( 1953 PWs) bands (ev): -23.9393 -23.9393 -8.4704 -8.4704 -7.5801 -7.5801 -7.5654 -7.5654 0.4716 0.4716 8.6795 8.6795 8.8183 8.8183 9.0889 9.0889 9.1068 9.1068 k = 0.0849-0.0490 0.0693 ( 1957 PWs) bands (ev): -23.9386 -23.9386 -8.4740 -8.4740 -7.5862 -7.5862 -7.5678 -7.5678 0.4990 0.4990 8.6139 8.6139 8.7636 8.7636 9.1012 9.1012 9.1199 9.1199 k = 0.0943-0.0545 0.0770 ( 1965 PWs) bands (ev): -23.9378 -23.9378 -8.4780 -8.4780 -7.5929 -7.5929 -7.5705 -7.5705 0.5290 0.5290 8.5406 8.5406 8.7053 8.7053 9.1152 9.1152 9.1346 9.1346 k = 0.1038-0.0599 0.0847 ( 1965 PWs) bands (ev): -23.9369 -23.9369 -8.4824 -8.4824 -7.6001 -7.6001 -7.5735 -7.5735 0.5615 0.5615 8.4606 8.4606 8.6439 8.6439 9.1307 9.1307 9.1511 9.1511 k = 0.1132-0.0654 0.0924 ( 1957 PWs) bands (ev): -23.9360 -23.9360 -8.4871 -8.4871 -7.6078 -7.6078 -7.5766 -7.5766 0.5963 0.5963 8.3750 8.3750 8.5800 8.5800 9.1480 9.1480 9.1694 9.1694 k = 0.1226-0.0708 0.1001 ( 1965 PWs) bands (ev): -23.9350 -23.9350 -8.4921 -8.4921 -7.6160 -7.6160 -7.5800 -7.5800 0.6332 0.6332 8.2849 8.2849 8.5143 8.5143 9.1669 9.1669 9.1894 9.1894 k = 0.1321-0.0763 0.1078 ( 1965 PWs) bands (ev): -23.9339 -23.9339 -8.4975 -8.4975 -7.6246 -7.6246 -7.5837 -7.5837 0.6720 0.6720 8.1919 8.1919 8.4470 8.4470 9.1876 9.1876 9.2113 9.2113 k = 0.1415-0.0817 0.1155 ( 1965 PWs) bands (ev): -23.9328 -23.9328 -8.5031 -8.5031 -7.6335 -7.6335 -7.5875 -7.5875 0.7124 0.7124 8.0971 8.0971 8.3787 8.3787 9.2101 9.2101 9.2351 9.2351 k = 0.1509-0.0871 0.1232 ( 1965 PWs) bands (ev): -23.9317 -23.9317 -8.5090 -8.5090 -7.6428 -7.6428 -7.5915 -7.5915 0.7541 0.7541 8.0018 8.0018 8.3098 8.3098 9.2344 9.2344 9.2607 9.2607 k = 0.1604-0.0926 0.1309 ( 1964 PWs) bands (ev): -23.9304 -23.9304 -8.5152 -8.5152 -7.6523 -7.6523 -7.5956 -7.5956 0.7969 0.7969 7.9072 7.9072 8.2406 8.2406 9.2606 9.2606 9.2883 9.2883 k = 0.1698-0.0980 0.1387 ( 1960 PWs) bands (ev): -23.9292 -23.9292 -8.5216 -8.5216 -7.6620 -7.6620 -7.6000 -7.6000 0.8405 0.8405 7.8144 7.8144 8.1713 8.1713 9.2888 9.2888 9.3179 9.3179 k = 0.1792-0.1035 0.1464 ( 1980 PWs) bands (ev): -23.9278 -23.9278 -8.5281 -8.5281 -7.6719 -7.6719 -7.6044 -7.6044 0.8845 0.8845 7.7241 7.7241 8.1024 8.1024 9.3189 9.3189 9.3496 9.3496 k = 0.1887-0.1089 0.1541 ( 1980 PWs) bands (ev): -23.9265 -23.9265 -8.5349 -8.5349 -7.6819 -7.6819 -7.6090 -7.6090 0.9288 0.9288 7.6374 7.6374 8.0339 8.0339 9.3509 9.3509 9.3832 9.3832 k = 0.1981-0.1144 0.1618 ( 1980 PWs) bands (ev): -23.9251 -23.9251 -8.5417 -8.5417 -7.6920 -7.6920 -7.6137 -7.6137 0.9729 0.9729 7.5550 7.5550 7.9663 7.9663 9.3851 9.3851 9.4190 9.4190 k = 0.2075-0.1198 0.1695 ( 1980 PWs) bands (ev): -23.9237 -23.9237 -8.5487 -8.5487 -7.7021 -7.7021 -7.6185 -7.6185 1.0166 1.0166 7.4774 7.4774 7.8995 7.8995 9.4212 9.4212 9.4569 9.4569 k = 0.2170-0.1253 0.1772 ( 1980 PWs) bands (ev): -23.9223 -23.9223 -8.5558 -8.5558 -7.7122 -7.7122 -7.6233 -7.6233 1.0595 1.0595 7.4053 7.4053 7.8339 7.8339 9.4595 9.4595 9.4968 9.4968 k = 0.2264-0.1307 0.1849 ( 1972 PWs) bands (ev): -23.9208 -23.9208 -8.5629 -8.5629 -7.7222 -7.7222 -7.6283 -7.6283 1.1014 1.1014 7.3392 7.3392 7.7695 7.7695 9.4998 9.4998 9.5390 9.5390 k = 0.2358-0.1362 0.1926 ( 1964 PWs) bands (ev): -23.9193 -23.9193 -8.5701 -8.5701 -7.7322 -7.7322 -7.6332 -7.6332 1.1419 1.1419 7.2795 7.2795 7.7064 7.7064 9.5423 9.5423 9.5833 9.5833 k = 0.2453-0.1416 0.2003 ( 1964 PWs) bands (ev): -23.9179 -23.9179 -8.5773 -8.5773 -7.7421 -7.7421 -7.6382 -7.6382 1.1807 1.1807 7.2265 7.2265 7.6449 7.6449 9.5868 9.5868 9.6298 9.6298 k = 0.2547-0.1471 0.2080 ( 1964 PWs) bands (ev): -23.9164 -23.9164 -8.5844 -8.5844 -7.7518 -7.7518 -7.6431 -7.6431 1.2177 1.2177 7.1806 7.1806 7.5851 7.5851 9.6335 9.6335 9.6784 9.6784 k = 0.2642-0.1525 0.2157 ( 1972 PWs) bands (ev): -23.9149 -23.9149 -8.5915 -8.5915 -7.7614 -7.7614 -7.6481 -7.6481 1.2525 1.2525 7.1420 7.1420 7.5269 7.5269 9.6823 9.6823 9.7292 9.7292 k = 0.2736-0.1580 0.2234 ( 1972 PWs) bands (ev): -23.9135 -23.9135 -8.5986 -8.5986 -7.7707 -7.7707 -7.6530 -7.6530 1.2850 1.2850 7.1108 7.1108 7.4705 7.4705 9.7332 9.7332 9.7822 9.7822 k = 0.2830-0.1634 0.2311 ( 1968 PWs) bands (ev): -23.9120 -23.9120 -8.6055 -8.6055 -7.7798 -7.7798 -7.6579 -7.6579 1.3150 1.3150 7.0871 7.0871 7.4160 7.4160 9.7862 9.7862 9.8373 9.8373 k = 0.2925-0.1688 0.2388 ( 1960 PWs) bands (ev): -23.9106 -23.9106 -8.6123 -8.6123 -7.7887 -7.7887 -7.6627 -7.6627 1.3424 1.3424 7.0709 7.0709 7.3635 7.3635 9.8413 9.8413 9.8945 9.8945 k = 0.3019-0.1743 0.2465 ( 1960 PWs) bands (ev): -23.9092 -23.9092 -8.6190 -8.6190 -7.7972 -7.7972 -7.6674 -7.6674 1.3671 1.3671 7.0622 7.0622 7.3130 7.3130 9.8983 9.8983 9.9538 9.9538 k = 0.3113-0.1797 0.2542 ( 1960 PWs) bands (ev): -23.9078 -23.9078 -8.6255 -8.6255 -7.8055 -7.8055 -7.6721 -7.6721 1.3891 1.3891 7.0607 7.0607 7.2645 7.2645 9.9574 9.9574 10.0151 10.0151 k = 0.3208-0.1852 0.2619 ( 1972 PWs) bands (ev): -23.9065 -23.9065 -8.6318 -8.6318 -7.8135 -7.8135 -7.6766 -7.6766 1.4083 1.4083 7.0662 7.0662 7.2181 7.2181 10.0183 10.0183 10.0784 10.0784 k = 0.3302-0.1906 0.2696 ( 1980 PWs) bands (ev): -23.9051 -23.9051 -8.6379 -8.6379 -7.8211 -7.8211 -7.6810 -7.6810 1.4249 1.4249 7.0783 7.0783 7.1739 7.1739 10.0811 10.0811 10.1436 10.1436 k = 0.3396-0.1961 0.2773 ( 1972 PWs) bands (ev): -23.9039 -23.9039 -8.6438 -8.6438 -7.8284 -7.8284 -7.6852 -7.6852 1.4390 1.4390 7.0968 7.0968 7.1319 7.1319 10.1455 10.1455 10.2106 10.2106 k = 0.3491-0.2015 0.2850 ( 1972 PWs) bands (ev): -23.9027 -23.9027 -8.6494 -8.6494 -7.8353 -7.8353 -7.6893 -7.6893 1.4507 1.4507 7.0922 7.0922 7.1209 7.1209 10.2116 10.2116 10.2792 10.2792 k = 0.3585-0.2070 0.2927 ( 1972 PWs) bands (ev): -23.9015 -23.9015 -8.6548 -8.6548 -7.8419 -7.8419 -7.6932 -7.6932 1.4601 1.4601 7.0547 7.0547 7.1503 7.1503 10.2791 10.2791 10.3494 10.3494 k = 0.3679-0.2124 0.3004 ( 1972 PWs) bands (ev): -23.9004 -23.9004 -8.6599 -8.6599 -7.8481 -7.8481 -7.6969 -7.6969 1.4674 1.4674 7.0195 7.0195 7.1842 7.1842 10.3478 10.3478 10.4210 10.4210 k = 0.3774-0.2179 0.3081 ( 1968 PWs) bands (ev): -23.8993 -23.8993 -8.6647 -8.6647 -7.8539 -7.8539 -7.7005 -7.7005 1.4730 1.4730 6.9866 6.9866 7.2218 7.2218 10.4176 10.4176 10.4936 10.4936 k = 0.3868-0.2233 0.3158 ( 1968 PWs) bands (ev): -23.8983 -23.8983 -8.6692 -8.6692 -7.8593 -7.8593 -7.7038 -7.7038 1.4769 1.4769 6.9561 6.9561 7.2625 7.2625 10.4880 10.4880 10.5671 10.5671 k = 0.3962-0.2288 0.3235 ( 1968 PWs) bands (ev): -23.8974 -23.8974 -8.6734 -8.6734 -7.8643 -7.8643 -7.7069 -7.7069 1.4794 1.4794 6.9280 6.9280 7.3052 7.3052 10.5588 10.5588 10.6410 10.6410 k = 0.4057-0.2342 0.3312 ( 1968 PWs) bands (ev): -23.8965 -23.8965 -8.6772 -8.6772 -7.8688 -7.8688 -7.7097 -7.7097 1.4808 1.4808 6.9022 6.9022 7.3492 7.3492 10.6294 10.6294 10.7150 10.7150 k = 0.4151-0.2397 0.3389 ( 1980 PWs) bands (ev): -23.8958 -23.8958 -8.6807 -8.6807 -7.8730 -7.8730 -7.7123 -7.7123 1.4812 1.4812 6.8788 6.8788 7.3933 7.3933 10.6994 10.6994 10.7885 10.7885 k = 0.4245-0.2451 0.3466 ( 1980 PWs) bands (ev): -23.8951 -23.8951 -8.6839 -8.6839 -7.8767 -7.8767 -7.7147 -7.7147 1.4810 1.4810 6.8579 6.8579 7.4367 7.4367 10.7679 10.7679 10.8606 10.8606 k = 0.4340-0.2505 0.3543 ( 1976 PWs) bands (ev): -23.8944 -23.8944 -8.6867 -8.6867 -7.8800 -7.8800 -7.7168 -7.7168 1.4803 1.4803 6.8394 6.8394 7.4782 7.4782 10.8341 10.8341 10.9306 10.9306 k = 0.4434-0.2560 0.3620 ( 1976 PWs) bands (ev): -23.8939 -23.8939 -8.6891 -8.6891 -7.8829 -7.8829 -7.7186 -7.7186 1.4793 1.4793 6.8234 6.8234 7.5169 7.5169 10.8968 10.8968 10.9973 10.9973 k = 0.4528-0.2614 0.3697 ( 1960 PWs) bands (ev): -23.8934 -23.8934 -8.6912 -8.6912 -7.8853 -7.8853 -7.7202 -7.7202 1.4781 1.4781 6.8098 6.8098 7.5516 7.5516 10.9547 10.9547 11.0591 11.0591 k = 0.4623-0.2669 0.3774 ( 1972 PWs) bands (ev): -23.8930 -23.8930 -8.6929 -8.6929 -7.8873 -7.8873 -7.7215 -7.7215 1.4769 1.4769 6.7986 6.7986 7.5816 7.5816 11.0060 11.0060 11.1142 11.1142 k = 0.4717-0.2723 0.3851 ( 1964 PWs) bands (ev): -23.8927 -23.8927 -8.6943 -8.6943 -7.8888 -7.8888 -7.7225 -7.7225 1.4759 1.4759 6.7900 6.7900 7.6059 7.6059 11.0490 11.0490 11.1606 11.1606 k = 0.4811-0.2778 0.3928 ( 1964 PWs) bands (ev): -23.8925 -23.8925 -8.6952 -8.6952 -7.8899 -7.8899 -7.7232 -7.7232 1.4751 1.4751 6.7838 6.7838 7.6238 7.6238 11.0816 11.0816 11.1960 11.1960 k = 0.4906-0.2832 0.4005 ( 1964 PWs) bands (ev): -23.8924 -23.8924 -8.6958 -8.6958 -7.8906 -7.8906 -7.7236 -7.7236 1.4746 1.4746 6.7800 6.7800 7.6348 7.6348 11.1021 11.1021 11.2183 11.2183 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -23.8923 -23.8923 -8.6960 -8.6960 -7.8908 -7.8908 -7.7238 -7.7238 1.4744 1.4744 6.7788 6.7788 7.6385 7.6385 11.1091 11.1091 11.2259 11.2259 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -23.8923 -23.8923 -8.6960 -8.6960 -7.8908 -7.8908 -7.7238 -7.7238 1.4744 1.4744 6.7788 6.7788 7.6385 7.6385 11.1091 11.1091 11.2259 11.2259 k = 0.5000-0.2780 0.4158 ( 1964 PWs) bands (ev): -23.8923 -23.8923 -8.6959 -8.6959 -7.8908 -7.8908 -7.7239 -7.7239 1.4755 1.4755 6.7793 6.7793 7.6375 7.6375 11.0663 11.0663 11.1939 11.1939 k = 0.5000-0.2673 0.4234 ( 1964 PWs) bands (ev): -23.8923 -23.8923 -8.6959 -8.6959 -7.8906 -7.8906 -7.7244 -7.7244 1.4785 1.4785 6.7810 6.7810 7.6346 7.6346 10.9457 10.9457 11.1820 11.1820 k = 0.5000-0.2566 0.4309 ( 1964 PWs) bands (ev): -23.8923 -23.8923 -8.6957 -8.6957 -7.8904 -7.8904 -7.7252 -7.7252 1.4835 1.4835 6.7836 6.7836 7.6298 7.6298 10.7976 10.7976 11.1866 11.1866 k = 0.5000-0.2459 0.4385 ( 1970 PWs) bands (ev): -23.8923 -23.8923 -8.6955 -8.6955 -7.8901 -7.8901 -7.7263 -7.7263 1.4905 1.4905 6.7874 6.7874 7.6232 7.6232 10.6415 10.6415 11.1978 11.1978 k = 0.5000-0.2352 0.4460 ( 1970 PWs) bands (ev): -23.8923 -23.8923 -8.6953 -8.6953 -7.8897 -7.8897 -7.7277 -7.7277 1.4994 1.4994 6.7922 6.7922 7.6147 7.6147 10.4833 10.4833 11.2133 11.2133 k = 0.5000-0.2245 0.4536 ( 1966 PWs) bands (ev): -23.8923 -23.8923 -8.6950 -8.6950 -7.8891 -7.8891 -7.7294 -7.7294 1.5100 1.5100 6.7981 6.7981 7.6045 7.6045 10.3256 10.3256 11.2328 11.2328 k = 0.5000-0.2138 0.4612 ( 1966 PWs) bands (ev): -23.8923 -23.8923 -8.6946 -8.6946 -7.8885 -7.8885 -7.7313 -7.7313 1.5223 1.5223 6.8051 6.8051 7.5925 7.5925 10.1699 10.1699 11.2558 11.2558 k = 0.5000-0.2031 0.4687 ( 1968 PWs) bands (ev): -23.8923 -23.8923 -8.6942 -8.6942 -7.8878 -7.8878 -7.7335 -7.7335 1.5361 1.5361 6.8131 6.8131 7.5790 7.5790 10.0173 10.0173 11.2823 11.2823 k = 0.5000-0.1925 0.4763 ( 1952 PWs) bands (ev): -23.8923 -23.8923 -8.6938 -8.6938 -7.8869 -7.8869 -7.7360 -7.7360 1.5514 1.5514 6.8222 6.8222 7.5639 7.5639 9.8687 9.8687 11.3121 11.3121 k = 0.5000-0.1818 0.4838 ( 1956 PWs) bands (ev): -23.8923 -23.8923 -8.6934 -8.6934 -7.8860 -7.8860 -7.7387 -7.7387 1.5677 1.5677 6.8323 6.8323 7.5474 7.5474 9.7248 9.7248 11.3450 11.3450 k = 0.5000-0.1711 0.4914 ( 1956 PWs) bands (ev): -23.8923 -23.8923 -8.6929 -8.6929 -7.8850 -7.8850 -7.7415 -7.7415 1.5851 1.5851 6.8434 6.8434 7.5296 7.5296 9.5859 9.5859 11.3809 11.3809 k = 0.5000-0.1604 0.4990 ( 1952 PWs) bands (ev): -23.8923 -23.8923 -8.6924 -8.6924 -7.8838 -7.8838 -7.7445 -7.7445 1.6033 1.6033 6.8555 6.8555 7.5105 7.5105 9.4528 9.4528 11.4197 11.4197 k = 0.5000-0.1497 0.5065 ( 1956 PWs) bands (ev): -23.8922 -23.8922 -8.6919 -8.6919 -7.8826 -7.8826 -7.7477 -7.7477 1.6221 1.6221 6.8687 6.8687 7.4904 7.4904 9.3258 9.3258 11.4611 11.4611 k = 0.5000-0.1390 0.5141 ( 1950 PWs) bands (ev): -23.8922 -23.8922 -8.6914 -8.6914 -7.8812 -7.8812 -7.7510 -7.7510 1.6412 1.6412 6.8828 6.8828 7.4692 7.4692 9.2053 9.2053 11.5050 11.5050 k = 0.5000-0.1283 0.5217 ( 1948 PWs) bands (ev): -23.8922 -23.8922 -8.6909 -8.6909 -7.8798 -7.8798 -7.7543 -7.7543 1.6604 1.6604 6.8979 6.8979 7.4472 7.4472 9.0919 9.0919 11.5511 11.5511 k = 0.5000-0.1176 0.5292 ( 1952 PWs) bands (ev): -23.8922 -23.8922 -8.6904 -8.6904 -7.8783 -7.8783 -7.7577 -7.7577 1.6793 1.6793 6.9138 6.9138 7.4245 7.4245 8.9857 8.9857 11.5993 11.5993 k = 0.5000-0.1069 0.5368 ( 1944 PWs) bands (ev): -23.8922 -23.8922 -8.6900 -8.6900 -7.8768 -7.8768 -7.7610 -7.7610 1.6979 1.6979 6.9307 6.9307 7.4011 7.4011 8.8873 8.8873 11.6493 11.6493 k = 0.5000-0.0962 0.5443 ( 1940 PWs) bands (ev): -23.8922 -23.8922 -8.6895 -8.6895 -7.8752 -7.8752 -7.7643 -7.7643 1.7157 1.7157 6.9484 6.9484 7.3772 7.3772 8.7971 8.7971 11.7009 11.7009 k = 0.5000-0.0855 0.5519 ( 1940 PWs) bands (ev): -23.8922 -23.8922 -8.6891 -8.6891 -7.8736 -7.8736 -7.7675 -7.7675 1.7325 1.7325 6.9670 6.9670 7.3529 7.3529 8.7152 8.7152 11.7537 11.7537 k = 0.5000-0.0748 0.5595 ( 1940 PWs) bands (ev): -23.8922 -23.8922 -8.6887 -8.6887 -7.8720 -7.8720 -7.7706 -7.7706 1.7481 1.7481 6.9862 6.9862 7.3284 7.3284 8.6421 8.6421 11.8074 11.8074 k = 0.5000-0.0642 0.5670 ( 1944 PWs) bands (ev): -23.8922 -23.8922 -8.6884 -8.6884 -7.8705 -7.8705 -7.7734 -7.7734 1.7621 1.7621 7.0061 7.0061 7.3039 7.3039 8.5781 8.5781 11.8618 11.8618 k = 0.5000-0.0535 0.5746 ( 1942 PWs) bands (ev): -23.8922 -23.8922 -8.6881 -8.6881 -7.8691 -7.8691 -7.7760 -7.7760 1.7744 1.7744 7.0265 7.0265 7.2794 7.2794 8.5235 8.5235 11.9163 11.9163 k = 0.5000-0.0428 0.5821 ( 1950 PWs) bands (ev): -23.8922 -23.8922 -8.6878 -8.6878 -7.8679 -7.8679 -7.7782 -7.7782 1.7848 1.7848 7.0471 7.0471 7.2554 7.2554 8.4784 8.4784 11.9706 11.9706 k = 0.5000-0.0321 0.5897 ( 1950 PWs) bands (ev): -23.8922 -23.8922 -8.6877 -8.6877 -7.8668 -7.8668 -7.7800 -7.7800 1.7931 1.7931 7.0676 7.0676 7.2322 7.2322 8.4431 8.4431 12.0237 12.0237 k = 0.5000-0.0214 0.5973 ( 1950 PWs) bands (ev): -23.8922 -23.8922 -8.6875 -8.6875 -7.8660 -7.8660 -7.7813 -7.7813 1.7991 1.7991 7.0871 7.0871 7.2108 7.2108 8.4177 8.4177 12.0740 12.0740 k = 0.5000-0.0107 0.6048 ( 1964 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8656 -7.8656 -7.7821 -7.7821 1.8027 1.8027 7.1032 7.1032 7.1935 7.1935 8.4025 8.4025 12.1149 12.1149 k = 0.5000-0.0000 0.6124 ( 1964 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8654 -7.8654 -7.7824 -7.7824 1.8040 1.8040 7.1102 7.1102 7.1861 7.1861 8.3974 8.3974 12.1304 12.1304 k = 0.5000-0.0000 0.6124 ( 1964 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8654 -7.8654 -7.7824 -7.7824 1.8040 1.8040 7.1102 7.1102 7.1861 7.1861 8.3974 8.3974 12.1304 12.1304 k = 0.4934 0.0114 0.6124 ( 1960 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8656 -7.8656 -7.7820 -7.7820 1.8037 1.8037 7.1041 7.1041 7.1890 7.1890 8.4038 8.4038 12.0940 12.0941 k = 0.4868 0.0228 0.6124 ( 1952 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8661 -7.8661 -7.7810 -7.7810 1.8029 1.8029 7.0858 7.0858 7.1981 7.1981 8.4225 8.4225 12.0072 12.0072 k = 0.4803 0.0342 0.6124 ( 1943 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8670 -7.8670 -7.7794 -7.7794 1.8016 1.8016 7.0583 7.0583 7.2113 7.2113 8.4528 8.4528 11.9009 11.9009 k = 0.4737 0.0456 0.6124 ( 1945 PWs) bands (ev): -23.8923 -23.8923 -8.6874 -8.6874 -7.8682 -7.8682 -7.7772 -7.7772 1.8000 1.8000 7.0248 7.0248 7.2266 7.2266 8.4937 8.4937 11.7847 11.7847 k = 0.4671 0.0570 0.6124 ( 1939 PWs) bands (ev): -23.8924 -23.8924 -8.6874 -8.6874 -7.8696 -7.8696 -7.7746 -7.7746 1.7980 1.7980 6.9877 6.9877 7.2428 7.2428 8.5441 8.5441 11.6625 11.6625 k = 0.4605 0.0684 0.6124 ( 1937 PWs) bands (ev): -23.8924 -23.8924 -8.6874 -8.6874 -7.8712 -7.8712 -7.7717 -7.7717 1.7957 1.7957 6.9486 6.9486 7.2592 7.2592 8.6029 8.6029 11.5365 11.5366 k = 0.4539 0.0798 0.6124 ( 1937 PWs) bands (ev): -23.8925 -23.8925 -8.6874 -8.6874 -7.8729 -7.8729 -7.7686 -7.7686 1.7933 1.7933 6.9089 6.9089 7.2755 7.2755 8.6692 8.6692 11.4082 11.4082 k = 0.4474 0.0912 0.6124 ( 1939 PWs) bands (ev): -23.8926 -23.8926 -8.6875 -8.6875 -7.8747 -7.8747 -7.7653 -7.7653 1.7907 1.7907 6.8697 6.8697 7.2913 7.2913 8.7421 8.7421 11.2783 11.2783 k = 0.4408 0.1026 0.6124 ( 1945 PWs) bands (ev): -23.8927 -23.8927 -8.6875 -8.6875 -7.8765 -7.8765 -7.7620 -7.7620 1.7881 1.7881 6.8318 6.8318 7.3064 7.3064 8.8209 8.8209 11.1476 11.1476 k = 0.4342 0.1140 0.6124 ( 1943 PWs) bands (ev): -23.8928 -23.8928 -8.6876 -8.6876 -7.8782 -7.8782 -7.7587 -7.7587 1.7855 1.7855 6.7960 6.7960 7.3207 7.3207 8.9051 8.9051 11.0167 11.0167 k = 0.4276 0.1253 0.6124 ( 1943 PWs) bands (ev): -23.8929 -23.8929 -8.6877 -8.6877 -7.8798 -7.8798 -7.7556 -7.7556 1.7830 1.7830 6.7627 6.7627 7.3340 7.3340 8.9940 8.9940 10.8861 10.8861 k = 0.4211 0.1367 0.6124 ( 1937 PWs) bands (ev): -23.8930 -23.8930 -8.6877 -8.6877 -7.8813 -7.8813 -7.7527 -7.7527 1.7806 1.7806 6.7325 6.7325 7.3460 7.3460 9.0872 9.0872 10.7561 10.7561 k = 0.4145 0.1481 0.6124 ( 1935 PWs) bands (ev): -23.8930 -23.8930 -8.6878 -8.6878 -7.8826 -7.8826 -7.7501 -7.7501 1.7784 1.7784 6.7057 6.7057 7.3568 7.3568 9.1841 9.1841 10.6274 10.6274 k = 0.4079 0.1595 0.6124 ( 1942 PWs) bands (ev): -23.8931 -23.8931 -8.6879 -8.6879 -7.8838 -7.8838 -7.7478 -7.7478 1.7765 1.7765 6.6826 6.6826 7.3661 7.3661 9.2842 9.2842 10.5003 10.5003 k = 0.4013 0.1709 0.6124 ( 1942 PWs) bands (ev): -23.8931 -23.8931 -8.6879 -8.6879 -7.8848 -7.8848 -7.7458 -7.7458 1.7749 1.7749 6.6634 6.6634 7.3738 7.3738 9.3866 9.3866 10.3758 10.3758 k = 0.3947 0.1823 0.6124 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8855 -7.8855 -7.7443 -7.7443 1.7736 1.7736 6.6483 6.6483 7.3799 7.3799 9.4902 9.4902 10.2551 10.2551 k = 0.3882 0.1937 0.6124 ( 1940 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8861 -7.8861 -7.7431 -7.7431 1.7726 1.7726 6.6374 6.6374 7.3844 7.3844 9.5917 9.5917 10.1414 10.1414 k = 0.3816 0.2051 0.6124 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8865 -7.8865 -7.7424 -7.7424 1.7720 1.7720 6.6308 6.6308 7.3870 7.3870 9.6816 9.6816 10.0442 10.0442 k = 0.3750 0.2165 0.6124 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8866 -7.8866 -7.7422 -7.7422 1.7718 1.7718 6.6287 6.6287 7.3879 7.3879 9.7253 9.7253 9.9981 9.9981 k = 0.3750 0.2165 0.6124 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8866 -7.8866 -7.7422 -7.7422 1.7718 1.7718 6.6287 6.6287 7.3879 7.3879 9.7253 9.7253 9.9981 9.9981 k = 0.3683 0.2126 0.6014 ( 1938 PWs) bands (ev): -23.8935 -23.8935 -8.6873 -8.6873 -7.8868 -7.8868 -7.7409 -7.7409 1.7954 1.7954 6.5898 6.5898 7.3702 7.3702 9.6575 9.6575 10.0472 10.0472 k = 0.3616 0.2088 0.5905 ( 1938 PWs) bands (ev): -23.8937 -23.8937 -8.6865 -8.6865 -7.8870 -7.8870 -7.7392 -7.7392 1.8182 1.8182 6.5486 6.5486 7.3533 7.3533 9.5929 9.5929 10.1094 10.1094 k = 0.3549 0.2049 0.5796 ( 1938 PWs) bands (ev): -23.8940 -23.8940 -8.6856 -8.6856 -7.8870 -7.8870 -7.7370 -7.7370 1.8400 1.8400 6.5058 6.5058 7.3373 7.3373 9.5317 9.5317 10.1840 10.1840 k = 0.3482 0.2010 0.5686 ( 1947 PWs) bands (ev): -23.8943 -23.8943 -8.6847 -8.6847 -7.8870 -7.8870 -7.7344 -7.7344 1.8605 1.8605 6.4624 6.4624 7.3225 7.3225 9.4739 9.4739 10.2704 10.2704 k = 0.3415 0.1972 0.5577 ( 1947 PWs) bands (ev): -23.8947 -23.8947 -8.6836 -8.6836 -7.8868 -7.8868 -7.7315 -7.7315 1.8793 1.8793 6.4191 6.4191 7.3089 7.3089 9.4197 9.4197 10.3677 10.3677 k = 0.3348 0.1933 0.5468 ( 1963 PWs) bands (ev): -23.8951 -23.8951 -8.6825 -8.6825 -7.8863 -7.8863 -7.7282 -7.7282 1.8960 1.8960 6.3769 6.3769 7.2968 7.2968 9.3690 9.3690 10.4754 10.4754 k = 0.3281 0.1894 0.5358 ( 1951 PWs) bands (ev): -23.8956 -23.8956 -8.6812 -8.6812 -7.8856 -7.8856 -7.7245 -7.7245 1.9105 1.9105 6.3366 6.3366 7.2862 7.2862 9.3220 9.3220 10.5927 10.5927 k = 0.3214 0.1856 0.5249 ( 1951 PWs) bands (ev): -23.8961 -23.8961 -8.6798 -8.6798 -7.8845 -7.8845 -7.7206 -7.7206 1.9224 1.9224 6.2989 6.2989 7.2773 7.2773 9.2786 9.2786 10.7191 10.7191 k = 0.3147 0.1817 0.5140 ( 1947 PWs) bands (ev): -23.8966 -23.8966 -8.6782 -8.6782 -7.8831 -7.8831 -7.7165 -7.7165 1.9313 1.9313 6.2647 6.2647 7.2703 7.2703 9.2390 9.2390 10.8537 10.8537 k = 0.3080 0.1778 0.5030 ( 1953 PWs) bands (ev): -23.8972 -23.8972 -8.6764 -8.6764 -7.8814 -7.8814 -7.7121 -7.7121 1.9370 1.9370 6.2347 6.2347 7.2652 7.2652 9.2031 9.2031 10.9960 10.9960 k = 0.3013 0.1740 0.4921 ( 1949 PWs) bands (ev): -23.8979 -23.8979 -8.6743 -8.6743 -7.8792 -7.8792 -7.7075 -7.7075 1.9392 1.9392 6.2093 6.2093 7.2622 7.2622 9.1711 9.1711 11.1448 11.1449 k = 0.2946 0.1701 0.4811 ( 1955 PWs) bands (ev): -23.8986 -23.8986 -8.6721 -8.6721 -7.8766 -7.8766 -7.7028 -7.7028 1.9376 1.9376 6.1893 6.1893 7.2613 7.2613 9.1428 9.1428 11.0670 11.0670 k = 0.2879 0.1662 0.4702 ( 1955 PWs) bands (ev): -23.8993 -23.8993 -8.6695 -8.6695 -7.8736 -7.8736 -7.6979 -7.6979 1.9322 1.9322 6.1749 6.1749 7.2627 7.2627 9.1184 9.1184 10.9888 10.9888 k = 0.2812 0.1624 0.4593 ( 1955 PWs) bands (ev): -23.9001 -23.9001 -8.6667 -8.6667 -7.8702 -7.8702 -7.6930 -7.6930 1.9228 1.9228 6.1666 6.1666 7.2665 7.2665 9.0979 9.0979 10.9111 10.9111 k = 0.2746 0.1585 0.4483 ( 1947 PWs) bands (ev): -23.9010 -23.9010 -8.6636 -8.6636 -7.8663 -7.8663 -7.6879 -7.6879 1.9093 1.9093 6.1647 6.1647 7.2726 7.2726 9.0813 9.0813 10.8339 10.8339 k = 0.2679 0.1546 0.4374 ( 1951 PWs) bands (ev): -23.9019 -23.9019 -8.6602 -8.6602 -7.8620 -7.8620 -7.6828 -7.6828 1.8916 1.8916 6.1694 6.1694 7.2813 7.2813 9.0685 9.0685 10.7573 10.7573 k = 0.2612 0.1508 0.4265 ( 1951 PWs) bands (ev): -23.9028 -23.9028 -8.6565 -8.6565 -7.8572 -7.8572 -7.6776 -7.6776 1.8697 1.8697 6.1808 6.1808 7.2925 7.2925 9.0598 9.0598 10.6816 10.6816 k = 0.2545 0.1469 0.4155 ( 1955 PWs) bands (ev): -23.9038 -23.9038 -8.6525 -8.6525 -7.8519 -7.8519 -7.6724 -7.6724 1.8439 1.8439 6.1990 6.1990 7.3064 7.3064 9.0549 9.0549 10.6068 10.6068 k = 0.2478 0.1430 0.4046 ( 1959 PWs) bands (ev): -23.9049 -23.9049 -8.6481 -8.6481 -7.8463 -7.8463 -7.6672 -7.6672 1.8142 1.8142 6.2239 6.2239 7.3229 7.3229 9.0540 9.0540 10.5330 10.5330 k = 0.2411 0.1392 0.3937 ( 1959 PWs) bands (ev): -23.9060 -23.9060 -8.6434 -8.6434 -7.8402 -7.8402 -7.6620 -7.6620 1.7807 1.7807 6.2555 6.2555 7.3422 7.3422 9.0570 9.0570 10.4604 10.4604 k = 0.2344 0.1353 0.3827 ( 1957 PWs) bands (ev): -23.9071 -23.9071 -8.6384 -8.6384 -7.8337 -7.8337 -7.6569 -7.6569 1.7438 1.7438 6.2936 6.2936 7.3642 7.3642 9.0639 9.0639 10.3889 10.3889 k = 0.2277 0.1315 0.3718 ( 1949 PWs) bands (ev): -23.9083 -23.9083 -8.6330 -8.6330 -7.8267 -7.8267 -7.6518 -7.6518 1.7037 1.7037 6.3381 6.3381 7.3889 7.3889 9.0747 9.0747 10.3187 10.3187 k = 0.2210 0.1276 0.3609 ( 1949 PWs) bands (ev): -23.9095 -23.9095 -8.6274 -8.6274 -7.8194 -7.8194 -7.6467 -7.6467 1.6607 1.6607 6.3887 6.3887 7.4165 7.4165 9.0895 9.0895 10.2498 10.2498 k = 0.2143 0.1237 0.3499 ( 1953 PWs) bands (ev): -23.9107 -23.9107 -8.6214 -8.6214 -7.8117 -7.8117 -7.6417 -7.6417 1.6150 1.6150 6.4451 6.4451 7.4469 7.4469 9.1082 9.1082 10.1824 10.1824 k = 0.2076 0.1199 0.3390 ( 1953 PWs) bands (ev): -23.9120 -23.9120 -8.6152 -8.6152 -7.8036 -7.8036 -7.6368 -7.6368 1.5670 1.5670 6.5071 6.5071 7.4801 7.4801 9.1307 9.1307 10.1166 10.1166 k = 0.2009 0.1160 0.3281 ( 1953 PWs) bands (ev): -23.9133 -23.9133 -8.6088 -8.6088 -7.7952 -7.7952 -7.6320 -7.6320 1.5170 1.5170 6.5744 6.5744 7.5161 7.5161 9.1571 9.1571 10.0522 10.0522 k = 0.1942 0.1121 0.3171 ( 1947 PWs) bands (ev): -23.9146 -23.9146 -8.6021 -8.6021 -7.7864 -7.7864 -7.6272 -7.6272 1.4653 1.4653 6.6466 6.6466 7.5549 7.5549 9.1872 9.1872 9.9896 9.9896 k = 0.1875 0.1083 0.3062 ( 1951 PWs) bands (ev): -23.9159 -23.9159 -8.5952 -8.5952 -7.7774 -7.7774 -7.6226 -7.6226 1.4123 1.4123 6.7235 6.7235 7.5965 7.5965 9.2212 9.2212 9.9286 9.9286 k = 0.1808 0.1044 0.2953 ( 1959 PWs) bands (ev): -23.9173 -23.9173 -8.5882 -8.5882 -7.7680 -7.7680 -7.6181 -7.6181 1.3582 1.3582 6.8048 6.8048 7.6407 7.6407 9.2588 9.2588 9.8693 9.8693 k = 0.1741 0.1005 0.2843 ( 1957 PWs) bands (ev): -23.9186 -23.9186 -8.5810 -8.5810 -7.7583 -7.7583 -7.6137 -7.6137 1.3034 1.3034 6.8900 6.8900 7.6876 7.6876 9.3002 9.3002 9.8119 9.8119 k = 0.1674 0.0967 0.2734 ( 1957 PWs) bands (ev): -23.9200 -23.9200 -8.5738 -8.5738 -7.7484 -7.7484 -7.6095 -7.6095 1.2481 1.2481 6.9788 6.9788 7.7372 7.7372 9.3451 9.3451 9.7563 9.7563 k = 0.1607 0.0928 0.2624 ( 1957 PWs) bands (ev): -23.9214 -23.9214 -8.5665 -8.5665 -7.7383 -7.7383 -7.6054 -7.6054 1.1927 1.1927 7.0710 7.0710 7.7892 7.7892 9.3935 9.3935 9.7026 9.7026 k = 0.1540 0.0889 0.2515 ( 1961 PWs) bands (ev): -23.9227 -23.9227 -8.5592 -8.5592 -7.7281 -7.7281 -7.6014 -7.6014 1.1374 1.1374 7.1661 7.1661 7.8436 7.8436 9.4453 9.4453 9.6509 9.6509 k = 0.1473 0.0851 0.2406 ( 1961 PWs) bands (ev): -23.9241 -23.9241 -8.5519 -8.5519 -7.7176 -7.7176 -7.5976 -7.5976 1.0825 1.0825 7.2638 7.2638 7.9004 7.9004 9.5002 9.5002 9.6013 9.6013 k = 0.1406 0.0812 0.2296 ( 1957 PWs) bands (ev): -23.9254 -23.9254 -8.5446 -8.5446 -7.7071 -7.7071 -7.5939 -7.5939 1.0282 1.0282 7.3636 7.3636 7.9592 7.9592 9.5479 9.5479 9.5641 9.5641 k = 0.1339 0.0773 0.2187 ( 1957 PWs) bands (ev): -23.9268 -23.9268 -8.5375 -8.5375 -7.6965 -7.6965 -7.5904 -7.5904 0.9747 0.9747 7.4653 7.4653 8.0201 8.0201 9.5066 9.5066 9.6211 9.6211 k = 0.1272 0.0735 0.2078 ( 1955 PWs) bands (ev): -23.9281 -23.9281 -8.5305 -8.5305 -7.6859 -7.6859 -7.5871 -7.5871 0.9224 0.9224 7.5683 7.5683 8.0827 8.0827 9.4631 9.4631 9.6850 9.6850 k = 0.1205 0.0696 0.1968 ( 1955 PWs) bands (ev): -23.9293 -23.9293 -8.5236 -8.5236 -7.6753 -7.6753 -7.5839 -7.5839 0.8713 0.8713 7.6722 7.6722 8.1470 8.1470 9.4215 9.4215 9.7493 9.7493 k = 0.1138 0.0657 0.1859 ( 1957 PWs) bands (ev): -23.9306 -23.9306 -8.5170 -8.5170 -7.6648 -7.6648 -7.5809 -7.5809 0.8218 0.8218 7.7764 7.7764 8.2125 8.2125 9.3819 9.3819 9.7122 9.7122 k = 0.1071 0.0619 0.1750 ( 1953 PWs) bands (ev): -23.9317 -23.9317 -8.5106 -8.5106 -7.6545 -7.6545 -7.5781 -7.5781 0.7739 0.7739 7.8805 7.8805 8.2791 8.2791 9.3445 9.3445 9.6390 9.6390 k = 0.1004 0.0580 0.1640 ( 1953 PWs) bands (ev): -23.9329 -23.9329 -8.5044 -8.5044 -7.6443 -7.6443 -7.5754 -7.5754 0.7280 0.7280 7.9839 7.9839 8.3463 8.3463 9.3093 9.3093 9.5685 9.5685 k = 0.0938 0.0541 0.1531 ( 1957 PWs) bands (ev): -23.9340 -23.9340 -8.4985 -8.4985 -7.6344 -7.6344 -7.5729 -7.5729 0.6841 0.6841 8.0858 8.0858 8.4139 8.4139 9.2762 9.2762 9.5014 9.5014 k = 0.0871 0.0503 0.1422 ( 1959 PWs) bands (ev): -23.9350 -23.9350 -8.4930 -8.4930 -7.6249 -7.6249 -7.5706 -7.5706 0.6425 0.6425 8.1857 8.1857 8.4813 8.4813 9.2453 9.2453 9.4381 9.4381 k = 0.0804 0.0464 0.1312 ( 1961 PWs) bands (ev): -23.9360 -23.9360 -8.4878 -8.4878 -7.6157 -7.6157 -7.5684 -7.5684 0.6033 0.6033 8.2826 8.2826 8.5481 8.5481 9.2167 9.2167 9.3788 9.3788 k = 0.0737 0.0425 0.1203 ( 1965 PWs) bands (ev): -23.9369 -23.9369 -8.4829 -8.4829 -7.6069 -7.6069 -7.5664 -7.5664 0.5667 0.5667 8.3758 8.3758 8.6138 8.6138 9.1902 9.1902 9.3238 9.3238 k = 0.0670 0.0387 0.1094 ( 1965 PWs) bands (ev): -23.9378 -23.9378 -8.4784 -8.4784 -7.5987 -7.5987 -7.5646 -7.5646 0.5327 0.5327 8.4645 8.4645 8.6776 8.6776 9.1660 9.1660 9.2732 9.2732 k = 0.0603 0.0348 0.0984 ( 1959 PWs) bands (ev): -23.9386 -23.9386 -8.4743 -8.4743 -7.5911 -7.5911 -7.5629 -7.5629 0.5016 0.5016 8.5477 8.5477 8.7390 8.7390 9.1440 9.1440 9.2275 9.2275 k = 0.0536 0.0309 0.0875 ( 1959 PWs) bands (ev): -23.9393 -23.9393 -8.4706 -8.4706 -7.5840 -7.5840 -7.5615 -7.5615 0.4734 0.4734 8.6244 8.6244 8.7971 8.7971 9.1242 9.1242 9.1866 9.1866 k = 0.0469 0.0271 0.0765 ( 1951 PWs) bands (ev): -23.9399 -23.9399 -8.4673 -8.4673 -7.5777 -7.5777 -7.5602 -7.5602 0.4483 0.4483 8.6937 8.6937 8.8512 8.8512 9.1065 9.1065 9.1511 9.1511 k = 0.0402 0.0232 0.0656 ( 1947 PWs) bands (ev): -23.9405 -23.9405 -8.4644 -8.4644 -7.5721 -7.5721 -7.5591 -7.5591 0.4264 0.4264 8.7546 8.7546 8.9003 8.9003 9.0909 9.0909 9.1212 9.1212 k = 0.0335 0.0193 0.0547 ( 1947 PWs) bands (ev): -23.9410 -23.9410 -8.4619 -8.4619 -7.5672 -7.5672 -7.5581 -7.5581 0.4076 0.4076 8.8063 8.8063 8.9437 8.9437 9.0769 9.0769 9.0977 9.0977 k = 0.0268 0.0155 0.0437 ( 1947 PWs) bands (ev): -23.9413 -23.9413 -8.4599 -8.4599 -7.5632 -7.5632 -7.5573 -7.5573 0.3922 0.3922 8.8478 8.8478 8.9805 8.9805 9.0645 9.0645 9.0810 9.0810 k = 0.0201 0.0116 0.0328 ( 1941 PWs) bands (ev): -23.9417 -23.9417 -8.4584 -8.4584 -7.5601 -7.5601 -7.5567 -7.5567 0.3801 0.3801 8.8787 8.8787 9.0095 9.0095 9.0545 9.0545 9.0707 9.0707 k = 0.0134 0.0077 0.0219 ( 1937 PWs) bands (ev): -23.9419 -23.9419 -8.4572 -8.4572 -7.5578 -7.5578 -7.5563 -7.5563 0.3715 0.3715 8.8991 8.8991 9.0298 9.0298 9.0479 9.0479 9.0655 9.0655 k = 0.0067 0.0039 0.0109 ( 1929 PWs) bands (ev): -23.9420 -23.9420 -8.4566 -8.4566 -7.5564 -7.5564 -7.5560 -7.5560 0.3663 0.3663 8.9102 8.9102 9.0407 9.0407 9.0446 9.0446 9.0647 9.0647 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -23.9420 -23.9420 -8.4563 -8.4563 -7.5560 -7.5560 -7.5560 -7.5560 0.3645 0.3645 8.9137 8.9137 9.0436 9.0436 9.0436 9.0436 9.0652 9.0652 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -23.9420 -23.9420 -8.4563 -8.4563 -7.5560 -7.5560 -7.5560 -7.5560 0.3645 0.3645 8.9137 8.9137 9.0436 9.0436 9.0436 9.0436 9.0652 9.0652 k = 0.0109 0.0063 0.0044 ( 1923 PWs) bands (ev): -23.9420 -23.9420 -8.4566 -8.4566 -7.5564 -7.5564 -7.5560 -7.5560 0.3663 0.3663 8.9102 8.9102 9.0407 9.0407 9.0446 9.0446 9.0647 9.0647 k = 0.0217 0.0126 0.0089 ( 1938 PWs) bands (ev): -23.9419 -23.9419 -8.4572 -8.4572 -7.5578 -7.5578 -7.5562 -7.5562 0.3714 0.3714 8.8987 8.8987 9.0311 9.0311 9.0475 9.0475 9.0654 9.0654 k = 0.0326 0.0188 0.0133 ( 1947 PWs) bands (ev): -23.9417 -23.9417 -8.4583 -8.4583 -7.5602 -7.5602 -7.5566 -7.5566 0.3799 0.3799 8.8759 8.8759 9.0169 9.0169 9.0523 9.0523 9.0690 9.0690 k = 0.0435 0.0251 0.0177 ( 1947 PWs) bands (ev): -23.9414 -23.9414 -8.4599 -8.4599 -7.5634 -7.5634 -7.5570 -7.5570 0.3919 0.3919 8.8382 8.8382 9.0034 9.0034 9.0589 9.0589 9.0751 9.0751 k = 0.0543 0.0314 0.0222 ( 1947 PWs) bands (ev): -23.9410 -23.9410 -8.4619 -8.4619 -7.5675 -7.5675 -7.5576 -7.5576 0.4071 0.4071 8.7842 8.7842 8.9933 8.9933 9.0671 9.0671 9.0832 9.0832 k = 0.0652 0.0377 0.0266 ( 1947 PWs) bands (ev): -23.9405 -23.9405 -8.4643 -8.4643 -7.5725 -7.5725 -7.5584 -7.5584 0.4257 0.4257 8.7157 8.7157 8.9866 8.9866 9.0766 9.0766 9.0929 9.0929 k = 0.0761 0.0439 0.0311 ( 1947 PWs) bands (ev): -23.9400 -23.9400 -8.4672 -8.4672 -7.5783 -7.5783 -7.5592 -7.5592 0.4475 0.4475 8.6352 8.6352 8.9825 8.9825 9.0872 9.0872 9.1038 9.1038 k = 0.0870 0.0502 0.0355 ( 1953 PWs) bands (ev): -23.9393 -23.9393 -8.4704 -8.4704 -7.5848 -7.5848 -7.5602 -7.5602 0.4725 0.4725 8.5449 8.5449 8.9803 8.9803 9.0986 9.0986 9.1155 9.1155 k = 0.0978 0.0565 0.0399 ( 1959 PWs) bands (ev): -23.9386 -23.9386 -8.4741 -8.4741 -7.5921 -7.5921 -7.5613 -7.5613 0.5005 0.5005 8.4467 8.4467 8.9797 8.9797 9.1101 9.1101 9.1276 9.1276 k = 0.1087 0.0628 0.0444 ( 1959 PWs) bands (ev): -23.9379 -23.9379 -8.4782 -8.4782 -7.6000 -7.6000 -7.5625 -7.5625 0.5316 0.5316 8.3422 8.3422 8.9806 8.9806 9.1214 9.1214 9.1395 9.1395 k = 0.1196 0.0690 0.0488 ( 1958 PWs) bands (ev): -23.9370 -23.9370 -8.4827 -8.4827 -7.6085 -7.6085 -7.5638 -7.5638 0.5655 0.5655 8.2325 8.2325 8.9829 8.9829 9.1318 9.1318 9.1506 9.1506 k = 0.1304 0.0753 0.0532 ( 1952 PWs) bands (ev): -23.9361 -23.9361 -8.4876 -8.4876 -7.6176 -7.6176 -7.5652 -7.5652 0.6023 0.6023 8.1189 8.1189 8.9868 8.9868 9.1406 9.1406 9.1602 9.1602 k = 0.1413 0.0816 0.0577 ( 1952 PWs) bands (ev): -23.9351 -23.9351 -8.4929 -8.4929 -7.6271 -7.6271 -7.5667 -7.5667 0.6417 0.6417 8.0021 8.0021 8.9925 8.9925 9.1471 9.1471 9.1675 9.1675 k = 0.1522 0.0879 0.0621 ( 1952 PWs) bands (ev): -23.9341 -23.9341 -8.4985 -8.4985 -7.6371 -7.6371 -7.5683 -7.5683 0.6836 0.6836 7.8831 7.8831 8.9999 8.9999 9.1505 9.1505 9.1717 9.1717 k = 0.1630 0.0941 0.0666 ( 1952 PWs) bands (ev): -23.9330 -23.9330 -8.5045 -8.5045 -7.6474 -7.6474 -7.5700 -7.5700 0.7280 0.7280 7.7624 7.7624 9.0094 9.0094 9.1501 9.1501 9.1721 9.1721 k = 0.1739 0.1004 0.0710 ( 1952 PWs) bands (ev): -23.9319 -23.9319 -8.5107 -8.5107 -7.6580 -7.6580 -7.5717 -7.5717 0.7747 0.7747 7.6407 7.6407 9.0210 9.0210 9.1454 9.1454 9.1681 9.1681 k = 0.1848 0.1067 0.0754 ( 1946 PWs) bands (ev): -23.9308 -23.9308 -8.5173 -8.5173 -7.6688 -7.6688 -7.5735 -7.5735 0.8235 0.8235 7.5185 7.5185 9.0350 9.0350 9.1361 9.1361 9.1593 9.1593 k = 0.1957 0.1130 0.0799 ( 1949 PWs) bands (ev): -23.9296 -23.9296 -8.5242 -8.5242 -7.6797 -7.6797 -7.5753 -7.5753 0.8743 0.8743 7.3963 7.3963 9.0514 9.0514 9.1219 9.1219 9.1456 9.1456 k = 0.2065 0.1192 0.0843 ( 1949 PWs) bands (ev): -23.9283 -23.9283 -8.5313 -8.5313 -7.6907 -7.6907 -7.5772 -7.5772 0.9269 0.9269 7.2743 7.2743 9.0703 9.0703 9.1031 9.1031 9.1272 9.1272 k = 0.2174 0.1255 0.0887 ( 1949 PWs) bands (ev): -23.9271 -23.9271 -8.5386 -8.5386 -7.7017 -7.7017 -7.5791 -7.5791 0.9812 0.9812 7.1531 7.1531 9.0800 9.0800 9.0904 9.0904 9.1059 9.1059 k = 0.2283 0.1318 0.0932 ( 1949 PWs) bands (ev): -23.9258 -23.9258 -8.5461 -8.5461 -7.7128 -7.7128 -7.5811 -7.5811 1.0371 1.0371 7.0328 7.0328 9.0532 9.0532 9.0760 9.0760 9.1181 9.1181 k = 0.2391 0.1381 0.0976 ( 1949 PWs) bands (ev): -23.9245 -23.9245 -8.5538 -8.5538 -7.7237 -7.7237 -7.5830 -7.5830 1.0942 1.0942 6.9137 6.9137 9.0234 9.0234 9.0464 9.0464 9.1453 9.1453 k = 0.2500 0.1443 0.1021 ( 1949 PWs) bands (ev): -23.9233 -23.9233 -8.5616 -8.5616 -7.7344 -7.7344 -7.5850 -7.5850 1.1525 1.1525 6.7962 6.7962 8.9911 8.9911 9.0139 9.0139 9.1759 9.1759 k = 0.2609 0.1506 0.1065 ( 1955 PWs) bands (ev): -23.9220 -23.9220 -8.5695 -8.5695 -7.7450 -7.7450 -7.5870 -7.5870 1.2118 1.2118 6.6804 6.6804 8.9570 8.9570 8.9796 8.9796 9.2096 9.2096 k = 0.2717 0.1569 0.1109 ( 1961 PWs) bands (ev): -23.9207 -23.9207 -8.5775 -8.5775 -7.7553 -7.7553 -7.5889 -7.5889 1.2719 1.2719 6.5666 6.5666 8.9218 8.9218 8.9441 8.9441 9.2464 9.2464 k = 0.2826 0.1632 0.1154 ( 1961 PWs) bands (ev): -23.9194 -23.9194 -8.5855 -8.5855 -7.7653 -7.7653 -7.5908 -7.5908 1.3325 1.3325 6.4551 6.4551 8.8859 8.8859 8.9080 8.9080 9.2864 9.2864 k = 0.2935 0.1694 0.1198 ( 1964 PWs) bands (ev): -23.9182 -23.9182 -8.5934 -8.5934 -7.7751 -7.7751 -7.5927 -7.5927 1.3934 1.3934 6.3459 6.3459 8.8499 8.8499 8.8717 8.8717 9.3294 9.3294 k = 0.3043 0.1757 0.1242 ( 1964 PWs) bands (ev): -23.9169 -23.9169 -8.6013 -8.6013 -7.7844 -7.7844 -7.5946 -7.5946 1.4545 1.4545 6.2394 6.2394 8.8142 8.8142 8.8357 8.8357 9.3755 9.3755 k = 0.3152 0.1820 0.1287 ( 1952 PWs) bands (ev): -23.9157 -23.9157 -8.6090 -8.6090 -7.7934 -7.7934 -7.5964 -7.5964 1.5155 1.5155 6.1357 6.1357 8.7792 8.7792 8.8004 8.8004 9.4245 9.4245 k = 0.3261 0.1883 0.1331 ( 1940 PWs) bands (ev): -23.9146 -23.9146 -8.6166 -8.6166 -7.8020 -7.8020 -7.5982 -7.5982 1.5760 1.5760 6.0352 6.0352 8.7450 8.7450 8.7660 8.7660 9.4764 9.4764 k = 0.3370 0.1945 0.1376 ( 1940 PWs) bands (ev): -23.9134 -23.9134 -8.6241 -8.6241 -7.8101 -7.8101 -7.5999 -7.5999 1.6359 1.6359 5.9380 5.9380 8.7120 8.7120 8.7328 8.7328 9.5308 9.5308 k = 0.3478 0.2008 0.1420 ( 1943 PWs) bands (ev): -23.9124 -23.9124 -8.6312 -8.6312 -7.8178 -7.8178 -7.6015 -7.6015 1.6948 1.6948 5.8444 5.8444 8.6805 8.6805 8.7010 8.7010 9.5875 9.5875 k = 0.3587 0.2071 0.1464 ( 1955 PWs) bands (ev): -23.9113 -23.9113 -8.6381 -8.6381 -7.8250 -7.8250 -7.6031 -7.6031 1.7523 1.7523 5.7547 5.7547 8.6505 8.6505 8.6708 8.6708 9.6463 9.6463 k = 0.3696 0.2134 0.1509 ( 1952 PWs) bands (ev): -23.9104 -23.9104 -8.6446 -8.6446 -7.8317 -7.8317 -7.6046 -7.6046 1.8083 1.8083 5.6692 5.6692 8.6223 8.6223 8.6424 8.6424 9.7068 9.7068 k = 0.3804 0.2196 0.1553 ( 1949 PWs) bands (ev): -23.9094 -23.9094 -8.6508 -8.6508 -7.8379 -7.8379 -7.6059 -7.6059 1.8622 1.8622 5.5883 5.5883 8.5959 8.5959 8.6159 8.6159 9.7685 9.7685 k = 0.3913 0.2259 0.1597 ( 1949 PWs) bands (ev): -23.9086 -23.9086 -8.6566 -8.6566 -7.8436 -7.8436 -7.6072 -7.6072 1.9137 1.9137 5.5123 5.5123 8.5715 8.5715 8.5914 8.5914 9.8307 9.8307 k = 0.4022 0.2322 0.1642 ( 1943 PWs) bands (ev): -23.9078 -23.9078 -8.6620 -8.6620 -7.8488 -7.8488 -7.6084 -7.6084 1.9623 1.9623 5.4416 5.4416 8.5492 8.5492 8.5690 8.5690 9.8927 9.8927 k = 0.4130 0.2385 0.1686 ( 1943 PWs) bands (ev): -23.9071 -23.9071 -8.6668 -8.6668 -7.8534 -7.8534 -7.6095 -7.6095 2.0076 2.0076 5.3767 5.3767 8.5291 8.5291 8.5488 8.5488 9.9537 9.9537 k = 0.4239 0.2447 0.1731 ( 1943 PWs) bands (ev): -23.9065 -23.9065 -8.6712 -8.6712 -7.8575 -7.8575 -7.6104 -7.6104 2.0492 2.0492 5.3179 5.3179 8.5111 8.5111 8.5308 8.5308 10.0126 10.0126 k = 0.4348 0.2510 0.1775 ( 1943 PWs) bands (ev): -23.9059 -23.9059 -8.6751 -8.6751 -7.8611 -7.8611 -7.6112 -7.6112 2.0865 2.0865 5.2657 5.2657 8.4955 8.4955 8.5151 8.5151 10.0681 10.0681 k = 0.4457 0.2573 0.1819 ( 1943 PWs) bands (ev): -23.9054 -23.9054 -8.6784 -8.6784 -7.8641 -7.8641 -7.6119 -7.6119 2.1190 2.1190 5.2206 5.2206 8.4822 8.4822 8.5017 8.5017 10.1190 10.1190 k = 0.4565 0.2636 0.1864 ( 1943 PWs) bands (ev): -23.9050 -23.9050 -8.6811 -8.6811 -7.8666 -7.8666 -7.6125 -7.6125 2.1464 2.1464 5.1830 5.1830 8.4713 8.4713 8.4907 8.4907 10.1636 10.1636 k = 0.4674 0.2698 0.1908 ( 1943 PWs) bands (ev): -23.9047 -23.9047 -8.6832 -8.6832 -7.8685 -7.8685 -7.6130 -7.6130 2.1682 2.1682 5.1532 5.1532 8.4627 8.4627 8.4822 8.4822 10.2005 10.2005 k = 0.4783 0.2761 0.1952 ( 1946 PWs) bands (ev): -23.9045 -23.9045 -8.6848 -8.6848 -7.8699 -7.8699 -7.6133 -7.6133 2.1840 2.1840 5.1317 5.1317 8.4566 8.4566 8.4760 8.4760 10.2282 10.2282 k = 0.4891 0.2824 0.1997 ( 1946 PWs) bands (ev): -23.9044 -23.9044 -8.6857 -8.6857 -7.8707 -7.8707 -7.6135 -7.6135 2.1936 2.1936 5.1187 5.1187 8.4530 8.4530 8.4723 8.4723 10.2453 10.2453 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6860 -8.6860 -7.8710 -7.8710 -7.6136 -7.6136 2.1969 2.1969 5.1144 5.1144 8.4517 8.4517 8.4711 8.4711 10.2511 10.2511 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6860 -8.6860 -7.8710 -7.8710 -7.6136 -7.6136 2.1969 2.1969 5.1144 5.1144 8.4517 8.4517 8.4711 8.4711 10.2511 10.2511 k = 0.5039 0.2774 0.2105 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6860 -8.6860 -7.8711 -7.8711 -7.6139 -7.6139 2.1961 2.1961 5.1168 5.1168 8.4496 8.4496 8.4701 8.4701 10.2568 10.2568 k = 0.5078 0.2661 0.2169 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6859 -8.6859 -7.8712 -7.8712 -7.6148 -7.6148 2.1939 2.1939 5.1242 5.1242 8.4386 8.4386 8.4717 8.4717 10.2735 10.2735 k = 0.5117 0.2548 0.2233 ( 1948 PWs) bands (ev): -23.9041 -23.9041 -8.6857 -8.6857 -7.8715 -7.8715 -7.6162 -7.6162 2.1903 2.1903 5.1365 5.1365 8.4164 8.4164 8.4789 8.4789 10.3004 10.3004 k = 0.5156 0.2436 0.2296 ( 1956 PWs) bands (ev): -23.9040 -23.9040 -8.6855 -8.6855 -7.8718 -7.8718 -7.6183 -7.6183 2.1852 2.1852 5.1536 5.1536 8.3851 8.3851 8.4906 8.4906 10.3366 10.3366 k = 0.5195 0.2323 0.2360 ( 1956 PWs) bands (ev): -23.9038 -23.9038 -8.6853 -8.6853 -7.8722 -7.8722 -7.6209 -7.6209 2.1787 2.1787 5.1754 5.1754 8.3466 8.3466 8.5061 8.5061 10.3805 10.3805 k = 0.5234 0.2210 0.2424 ( 1964 PWs) bands (ev): -23.9036 -23.9036 -8.6850 -8.6850 -7.8728 -7.8728 -7.6240 -7.6240 2.1709 2.1709 5.2020 5.2020 8.3022 8.3022 8.5252 8.5252 10.4307 10.4307 k = 0.5273 0.2097 0.2488 ( 1962 PWs) bands (ev): -23.9033 -23.9033 -8.6846 -8.6846 -7.8734 -7.8734 -7.6276 -7.6276 2.1619 2.1619 5.2332 5.2332 8.2533 8.2533 8.5477 8.5477 10.4856 10.4856 k = 0.5312 0.1985 0.2552 ( 1964 PWs) bands (ev): -23.9030 -23.9030 -8.6842 -8.6842 -7.8740 -7.8740 -7.6317 -7.6317 2.1516 2.1516 5.2689 5.2689 8.2009 8.2009 8.5736 8.5736 10.5434 10.5434 k = 0.5352 0.1872 0.2615 ( 1964 PWs) bands (ev): -23.9027 -23.9027 -8.6839 -8.6839 -7.8747 -7.8747 -7.6362 -7.6362 2.1403 2.1403 5.3090 5.3090 8.1460 8.1460 8.6027 8.6027 10.6024 10.6024 k = 0.5391 0.1759 0.2679 ( 1964 PWs) bands (ev): -23.9023 -23.9023 -8.6835 -8.6835 -7.8755 -7.8755 -7.6411 -7.6411 2.1279 2.1279 5.3533 5.3533 8.0895 8.0895 8.6349 8.6349 10.6609 10.6609 k = 0.5430 0.1646 0.2743 ( 1966 PWs) bands (ev): -23.9019 -23.9019 -8.6831 -8.6831 -7.8763 -7.8763 -7.6463 -7.6463 2.1145 2.1145 5.4017 5.4017 8.0321 8.0321 8.6701 8.6701 10.7168 10.7168 k = 0.5469 0.1534 0.2807 ( 1966 PWs) bands (ev): -23.9015 -23.9015 -8.6827 -8.6827 -7.8771 -7.8771 -7.6518 -7.6518 2.1003 2.1003 5.4539 5.4539 7.9745 7.9745 8.7083 8.7083 10.7675 10.7675 k = 0.5508 0.1421 0.2870 ( 1962 PWs) bands (ev): -23.9010 -23.9010 -8.6824 -8.6824 -7.8779 -7.8779 -7.6576 -7.6576 2.0853 2.0853 5.5097 5.5097 7.9173 7.9173 8.7492 8.7492 10.8104 10.8104 k = 0.5547 0.1308 0.2934 ( 1962 PWs) bands (ev): -23.9005 -23.9005 -8.6821 -8.6821 -7.8788 -7.8788 -7.6635 -7.6635 2.0696 2.0696 5.5689 5.5689 7.8609 7.8609 8.7928 8.7928 10.8422 10.8422 k = 0.5586 0.1195 0.2998 ( 1964 PWs) bands (ev): -23.9000 -23.9000 -8.6819 -8.6819 -7.8796 -7.8796 -7.6696 -7.6696 2.0533 2.0533 5.6313 5.6313 7.8057 7.8057 8.8387 8.8387 10.8595 10.8595 k = 0.5625 0.1083 0.3062 ( 1966 PWs) bands (ev): -23.8995 -23.8995 -8.6817 -8.6817 -7.8804 -7.8804 -7.6757 -7.6757 2.0366 2.0366 5.6963 5.6963 7.7522 7.7522 8.8870 8.8870 10.8598 10.8598 k = 0.5664 0.0970 0.3126 ( 1962 PWs) bands (ev): -23.8990 -23.8990 -8.6816 -8.6816 -7.8812 -7.8812 -7.6819 -7.6819 2.0195 2.0195 5.7638 5.7638 7.7007 7.7007 8.9372 8.9372 10.8421 10.8421 k = 0.5703 0.0857 0.3189 ( 1958 PWs) bands (ev): -23.8985 -23.8985 -8.6816 -8.6816 -7.8819 -7.8819 -7.6880 -7.6880 2.0022 2.0022 5.8333 5.8333 7.6515 7.6515 8.9893 8.9893 10.8077 10.8077 k = 0.5742 0.0744 0.3253 ( 1958 PWs) bands (ev): -23.8980 -23.8980 -8.6817 -8.6817 -7.8826 -7.8826 -7.6940 -7.6940 1.9846 1.9846 5.9043 5.9043 7.6050 7.6050 9.0429 9.0429 10.7593 10.7593 k = 0.5781 0.0631 0.3317 ( 1956 PWs) bands (ev): -23.8975 -23.8975 -8.6819 -8.6819 -7.8832 -7.8832 -7.6999 -7.6999 1.9670 1.9670 5.9762 5.9762 7.5616 7.5616 9.0977 9.0977 10.7004 10.7004 k = 0.5820 0.0519 0.3381 ( 1954 PWs) bands (ev): -23.8970 -23.8970 -8.6821 -8.6821 -7.8838 -7.8838 -7.7056 -7.7056 1.9493 1.9493 6.0484 6.0484 7.5214 7.5214 9.1535 9.1535 10.6346 10.6346 k = 0.5859 0.0406 0.3445 ( 1952 PWs) bands (ev): -23.8965 -23.8965 -8.6825 -8.6825 -7.8843 -7.8843 -7.7110 -7.7110 1.9317 1.9317 6.1203 6.1203 7.4850 7.4850 9.2100 9.2100 10.5645 10.5645 k = 0.5898 0.0293 0.3508 ( 1952 PWs) bands (ev): -23.8961 -23.8961 -8.6829 -8.6829 -7.8848 -7.8848 -7.7161 -7.7161 1.9142 1.9142 6.1910 6.1910 7.4528 7.4528 9.2666 9.2666 10.4926 10.4926 k = 0.5938 0.0180 0.3572 ( 1952 PWs) bands (ev): -23.8956 -23.8956 -8.6834 -8.6834 -7.8852 -7.8852 -7.7209 -7.7209 1.8970 1.8970 6.2595 6.2595 7.4251 7.4251 9.3232 9.3232 10.4208 10.4208 k = 0.5977 0.0068 0.3636 ( 1945 PWs) bands (ev): -23.8952 -23.8952 -8.6839 -8.6839 -7.8856 -7.8856 -7.7252 -7.7252 1.8800 1.8800 6.3250 6.3250 7.4023 7.4023 9.3793 9.3793 10.3505 10.3505 k = 0.6016-0.0045 0.3700 ( 1947 PWs) bands (ev): -23.8948 -23.8948 -8.6845 -8.6845 -7.8859 -7.8859 -7.7291 -7.7291 1.8633 1.8633 6.3864 6.3864 7.3848 7.3848 9.4345 9.4345 10.2832 10.2832 k = 0.6055-0.0158 0.3764 ( 1944 PWs) bands (ev): -23.8944 -23.8944 -8.6851 -8.6851 -7.8862 -7.8862 -7.7326 -7.7326 1.8470 1.8470 6.4427 6.4427 7.3730 7.3730 9.4883 9.4883 10.2199 10.2199 k = 0.6094-0.0271 0.3827 ( 1942 PWs) bands (ev): -23.8941 -23.8941 -8.6858 -8.6858 -7.8864 -7.8864 -7.7355 -7.7355 1.8311 1.8311 6.4930 6.4930 7.3669 7.3669 9.5405 9.5405 10.1618 10.1618 k = 0.6133-0.0383 0.3891 ( 1942 PWs) bands (ev): -23.8938 -23.8938 -8.6864 -8.6864 -7.8865 -7.8865 -7.7380 -7.7380 1.8156 1.8156 6.5368 6.5368 7.3662 7.3662 9.5906 9.5906 10.1097 10.1097 k = 0.6172-0.0496 0.3955 ( 1942 PWs) bands (ev): -23.8936 -23.8936 -8.6870 -8.6870 -7.8866 -7.8866 -7.7399 -7.7399 1.8005 1.8005 6.5737 6.5737 7.3702 7.3702 9.6383 9.6383 10.0646 10.0646 k = 0.6211-0.0609 0.4019 ( 1938 PWs) bands (ev): -23.8934 -23.8934 -8.6875 -8.6875 -7.8866 -7.8866 -7.7413 -7.7413 1.7860 1.7860 6.6042 6.6042 7.3780 7.3780 9.6833 9.6833 10.0271 10.0271 k = 0.6250-0.0722 0.4082 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8866 -7.8866 -7.7422 -7.7422 1.7718 1.7718 6.6287 6.6287 7.3879 7.3879 9.7253 9.7253 9.9981 9.9981 k = 0.6250-0.0722 0.4082 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8866 -7.8866 -7.7422 -7.7422 1.7718 1.7718 6.6287 6.6287 7.3879 7.3879 9.7253 9.7253 9.9981 9.9981 k = 0.6184-0.0684 0.4190 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8865 -7.8865 -7.7424 -7.7424 1.7720 1.7720 6.6308 6.6308 7.3870 7.3870 9.6816 9.6816 10.0442 10.0442 k = 0.6118-0.0646 0.4297 ( 1940 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8861 -7.8861 -7.7431 -7.7431 1.7726 1.7726 6.6374 6.6374 7.3844 7.3844 9.5917 9.5917 10.1414 10.1414 k = 0.6053-0.0608 0.4405 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8855 -7.8855 -7.7443 -7.7443 1.7736 1.7736 6.6483 6.6483 7.3799 7.3799 9.4902 9.4902 10.2551 10.2551 k = 0.5987-0.0570 0.4512 ( 1942 PWs) bands (ev): -23.8931 -23.8931 -8.6879 -8.6879 -7.8848 -7.8848 -7.7458 -7.7458 1.7749 1.7749 6.6634 6.6634 7.3738 7.3738 9.3866 9.3866 10.3758 10.3758 k = 0.5921-0.0532 0.4620 ( 1942 PWs) bands (ev): -23.8931 -23.8931 -8.6879 -8.6879 -7.8838 -7.8838 -7.7478 -7.7478 1.7765 1.7765 6.6826 6.6826 7.3661 7.3661 9.2842 9.2842 10.5003 10.5003 k = 0.5855-0.0494 0.4727 ( 1935 PWs) bands (ev): -23.8930 -23.8930 -8.6878 -8.6878 -7.8826 -7.8826 -7.7501 -7.7501 1.7784 1.7784 6.7057 6.7057 7.3568 7.3568 9.1841 9.1841 10.6274 10.6274 k = 0.5789-0.0456 0.4835 ( 1937 PWs) bands (ev): -23.8930 -23.8930 -8.6877 -8.6877 -7.8813 -7.8813 -7.7527 -7.7527 1.7806 1.7806 6.7325 6.7325 7.3460 7.3460 9.0872 9.0872 10.7561 10.7561 k = 0.5724-0.0418 0.4942 ( 1943 PWs) bands (ev): -23.8929 -23.8929 -8.6877 -8.6877 -7.8798 -7.8798 -7.7556 -7.7556 1.7830 1.7830 6.7627 6.7627 7.3340 7.3340 8.9940 8.9940 10.8861 10.8861 k = 0.5658-0.0380 0.5049 ( 1943 PWs) bands (ev): -23.8928 -23.8928 -8.6876 -8.6876 -7.8782 -7.8782 -7.7587 -7.7587 1.7855 1.7855 6.7960 6.7960 7.3207 7.3207 8.9051 8.9051 11.0167 11.0167 k = 0.5592-0.0342 0.5157 ( 1945 PWs) bands (ev): -23.8927 -23.8927 -8.6875 -8.6875 -7.8765 -7.8765 -7.7620 -7.7620 1.7881 1.7881 6.8318 6.8318 7.3064 7.3064 8.8209 8.8209 11.1476 11.1476 k = 0.5526-0.0304 0.5264 ( 1939 PWs) bands (ev): -23.8926 -23.8926 -8.6875 -8.6875 -7.8747 -7.8747 -7.7653 -7.7653 1.7907 1.7907 6.8697 6.8697 7.2913 7.2913 8.7421 8.7421 11.2783 11.2783 k = 0.5461-0.0266 0.5372 ( 1937 PWs) bands (ev): -23.8925 -23.8925 -8.6874 -8.6874 -7.8729 -7.8729 -7.7686 -7.7686 1.7933 1.7933 6.9089 6.9089 7.2755 7.2755 8.6692 8.6692 11.4082 11.4082 k = 0.5395-0.0228 0.5479 ( 1937 PWs) bands (ev): -23.8924 -23.8924 -8.6874 -8.6874 -7.8712 -7.8712 -7.7717 -7.7717 1.7957 1.7957 6.9486 6.9486 7.2592 7.2592 8.6029 8.6029 11.5365 11.5365 k = 0.5329-0.0190 0.5587 ( 1939 PWs) bands (ev): -23.8924 -23.8924 -8.6874 -8.6874 -7.8696 -7.8696 -7.7746 -7.7746 1.7980 1.7980 6.9877 6.9877 7.2428 7.2428 8.5441 8.5441 11.6625 11.6625 k = 0.5263-0.0152 0.5694 ( 1945 PWs) bands (ev): -23.8923 -23.8923 -8.6874 -8.6874 -7.8682 -7.8682 -7.7772 -7.7772 1.8000 1.8000 7.0248 7.0248 7.2266 7.2266 8.4937 8.4937 11.7847 11.7847 k = 0.5197-0.0114 0.5801 ( 1943 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8670 -7.8670 -7.7794 -7.7794 1.8016 1.8016 7.0583 7.0583 7.2113 7.2113 8.4528 8.4528 11.9009 11.9009 k = 0.5132-0.0076 0.5909 ( 1952 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8661 -7.8661 -7.7810 -7.7810 1.8029 1.8029 7.0858 7.0858 7.1981 7.1981 8.4225 8.4225 12.0072 12.0072 k = 0.5066-0.0038 0.6016 ( 1960 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8656 -7.8656 -7.7820 -7.7820 1.8037 1.8037 7.1041 7.1041 7.1890 7.1890 8.4038 8.4038 12.0940 12.0940 k = 0.5000-0.0000 0.6124 ( 1964 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8654 -7.8654 -7.7824 -7.7824 1.8040 1.8040 7.1102 7.1102 7.1861 7.1861 8.3974 8.3974 12.1304 12.1304 k = 0.5000-0.0000 0.6124 ( 1964 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8654 -7.8654 -7.7824 -7.7824 1.8040 1.8040 7.1102 7.1102 7.1861 7.1861 8.3974 8.3974 12.1304 12.1304 k = 0.5000 0.0078 0.6013 ( 1960 PWs) bands (ev): -23.8922 -23.8922 -8.6874 -8.6874 -7.8656 -7.8656 -7.7819 -7.7819 1.8046 1.8046 7.1064 7.1064 7.1827 7.1827 8.4054 8.4054 12.0984 12.0984 k = 0.5000 0.0156 0.5903 ( 1948 PWs) bands (ev): -23.8923 -23.8923 -8.6872 -8.6872 -7.8662 -7.8662 -7.7807 -7.7807 1.8067 1.8067 7.0916 7.0916 7.1763 7.1763 8.4286 8.4286 12.0326 12.0327 k = 0.5000 0.0234 0.5793 ( 1946 PWs) bands (ev): -23.8924 -23.8924 -8.6870 -8.6870 -7.8671 -7.8671 -7.7786 -7.7786 1.8101 1.8101 7.0604 7.0604 7.1744 7.1744 8.4648 8.4648 11.9306 11.9306 k = 0.5000 0.0312 0.5682 ( 1948 PWs) bands (ev): -23.8925 -23.8925 -8.6867 -8.6867 -7.8683 -7.8683 -7.7757 -7.7757 1.8148 1.8148 7.0131 7.0131 7.1793 7.1793 8.5113 8.5113 11.8139 11.8139 k = 0.5000 0.0390 0.5572 ( 1948 PWs) bands (ev): -23.8927 -23.8927 -8.6864 -8.6864 -7.8696 -7.8696 -7.7722 -7.7722 1.8208 1.8208 6.9538 6.9538 7.1894 7.1894 8.5650 8.5650 11.6973 11.6973 k = 0.5000 0.0468 0.5462 ( 1944 PWs) bands (ev): -23.8929 -23.8929 -8.6860 -8.6860 -7.8711 -7.8711 -7.7682 -7.7682 1.8281 1.8281 6.8858 6.8858 7.2036 7.2036 8.6230 8.6230 11.5857 11.5857 k = 0.5000 0.0546 0.5351 ( 1948 PWs) bands (ev): -23.8932 -23.8932 -8.6855 -8.6855 -7.8726 -7.8726 -7.7637 -7.7637 1.8366 1.8366 6.8119 6.8119 7.2213 7.2213 8.6827 8.6827 11.4816 11.4816 k = 0.5000 0.0624 0.5241 ( 1950 PWs) bands (ev): -23.8935 -23.8935 -8.6851 -8.6851 -7.8741 -7.8741 -7.7587 -7.7587 1.8462 1.8462 6.7337 6.7337 7.2422 7.2422 8.7416 8.7416 11.3870 11.3870 k = 0.5000 0.0702 0.5131 ( 1956 PWs) bands (ev): -23.8939 -23.8939 -8.6846 -8.6846 -7.8755 -7.8755 -7.7534 -7.7534 1.8569 1.8569 6.6527 6.6527 7.2660 7.2660 8.7975 8.7975 11.3036 11.3036 k = 0.5000 0.0780 0.5020 ( 1954 PWs) bands (ev): -23.8942 -23.8942 -8.6841 -8.6841 -7.8768 -7.8768 -7.7477 -7.7477 1.8687 1.8687 6.5699 6.5699 7.2928 7.2928 8.8485 8.8485 11.2330 11.2330 k = 0.5000 0.0858 0.4910 ( 1954 PWs) bands (ev): -23.8946 -23.8946 -8.6836 -8.6836 -7.8780 -7.8780 -7.7419 -7.7419 1.8813 1.8813 6.4861 6.4861 7.3223 7.3223 8.8926 8.8926 11.1764 11.1764 k = 0.5000 0.0936 0.4800 ( 1954 PWs) bands (ev): -23.8951 -23.8951 -8.6831 -8.6831 -7.8789 -7.8789 -7.7358 -7.7358 1.8949 1.8949 6.4020 6.4020 7.3546 7.3546 8.9283 8.9283 11.1353 11.1353 k = 0.5000 0.1014 0.4689 ( 1952 PWs) bands (ev): -23.8955 -23.8955 -8.6827 -8.6827 -7.8797 -7.8797 -7.7295 -7.7295 1.9092 1.9092 6.3181 6.3181 7.3895 7.3895 8.9544 8.9544 11.1104 11.1104 k = 0.5000 0.1092 0.4579 ( 1952 PWs) bands (ev): -23.8960 -23.8960 -8.6823 -8.6823 -7.8803 -7.8803 -7.7230 -7.7230 1.9241 1.9241 6.2348 6.2348 7.4270 7.4270 8.9701 8.9701 11.1021 11.1021 k = 0.5000 0.1170 0.4469 ( 1950 PWs) bands (ev): -23.8965 -23.8965 -8.6820 -8.6820 -7.8807 -7.8807 -7.7165 -7.7165 1.9397 1.9397 6.1526 6.1526 7.4670 7.4670 8.9755 8.9755 11.1102 11.1102 k = 0.5000 0.1248 0.4358 ( 1956 PWs) bands (ev): -23.8970 -23.8970 -8.6818 -8.6818 -7.8810 -7.8810 -7.7099 -7.7099 1.9556 1.9556 6.0719 6.0719 7.5094 7.5094 8.9710 8.9710 11.1339 11.1339 k = 0.5000 0.1326 0.4248 ( 1960 PWs) bands (ev): -23.8975 -23.8975 -8.6816 -8.6816 -7.8810 -7.8810 -7.7032 -7.7032 1.9720 1.9720 5.9928 5.9928 7.5541 7.5541 8.9576 8.9576 11.1717 11.1717 k = 0.5000 0.1404 0.4138 ( 1954 PWs) bands (ev): -23.8980 -23.8980 -8.6815 -8.6815 -7.8809 -7.8809 -7.6965 -7.6965 1.9885 1.9885 5.9158 5.9158 7.6010 7.6010 8.9368 8.9368 11.2097 11.2097 k = 0.5000 0.1482 0.4027 ( 1954 PWs) bands (ev): -23.8985 -23.8985 -8.6815 -8.6815 -7.8806 -7.8806 -7.6898 -7.6898 2.0052 2.0052 5.8410 5.8410 7.6501 7.6501 8.9099 8.9099 11.1563 11.1563 k = 0.5000 0.1560 0.3917 ( 1966 PWs) bands (ev): -23.8990 -23.8990 -8.6815 -8.6815 -7.8802 -7.8802 -7.6832 -7.6832 2.0218 2.0218 5.7688 5.7688 7.7010 7.7010 8.8786 8.8786 11.1000 11.1000 k = 0.5000 0.1638 0.3807 ( 1958 PWs) bands (ev): -23.8995 -23.8995 -8.6817 -8.6817 -7.8797 -7.8797 -7.6766 -7.6766 2.0384 2.0384 5.6994 5.6994 7.7537 7.7537 8.8442 8.8442 11.0422 11.0422 k = 0.5000 0.1716 0.3696 ( 1960 PWs) bands (ev): -23.9000 -23.9000 -8.6818 -8.6818 -7.8791 -7.8791 -7.6702 -7.6702 2.0546 2.0546 5.6329 5.6329 7.8079 7.8079 8.8080 8.8080 10.9829 10.9829 k = 0.5000 0.1794 0.3586 ( 1958 PWs) bands (ev): -23.9005 -23.9005 -8.6821 -8.6821 -7.8784 -7.8784 -7.6639 -7.6639 2.0706 2.0706 5.5697 5.5697 7.8634 7.8634 8.7709 8.7709 10.9223 10.9223 k = 0.5000 0.1872 0.3476 ( 1960 PWs) bands (ev): -23.9010 -23.9010 -8.6824 -8.6824 -7.8777 -7.8777 -7.6578 -7.6578 2.0860 2.0860 5.5099 5.5099 7.9199 7.9199 8.7339 8.7339 10.8603 10.8603 k = 0.5000 0.1951 0.3365 ( 1960 PWs) bands (ev): -23.9015 -23.9015 -8.6827 -8.6827 -7.8770 -7.8770 -7.6519 -7.6519 2.1008 2.1008 5.4537 5.4537 7.9770 7.9770 8.6978 8.6978 10.7973 10.7973 k = 0.5000 0.2029 0.3255 ( 1960 PWs) bands (ev): -23.9019 -23.9019 -8.6831 -8.6831 -7.8762 -7.8762 -7.6463 -7.6463 2.1149 2.1149 5.4014 5.4014 8.0343 8.0343 8.6631 8.6631 10.7337 10.7337 k = 0.5000 0.2107 0.3145 ( 1956 PWs) bands (ev): -23.9023 -23.9023 -8.6835 -8.6835 -7.8754 -7.8754 -7.6411 -7.6411 2.1281 2.1281 5.3529 5.3529 8.0914 8.0914 8.6302 8.6302 10.6700 10.6700 k = 0.5000 0.2185 0.3034 ( 1954 PWs) bands (ev): -23.9027 -23.9027 -8.6839 -8.6839 -7.8747 -7.8747 -7.6362 -7.6362 2.1405 2.1405 5.3086 5.3086 8.1475 8.1475 8.5997 8.5997 10.6069 10.6069 k = 0.5000 0.2263 0.2924 ( 1956 PWs) bands (ev): -23.9030 -23.9030 -8.6842 -8.6842 -7.8740 -7.8740 -7.6317 -7.6317 2.1518 2.1518 5.2686 5.2686 8.2021 8.2021 8.5717 8.5717 10.5453 10.5453 k = 0.5000 0.2341 0.2814 ( 1954 PWs) bands (ev): -23.9033 -23.9033 -8.6846 -8.6846 -7.8733 -7.8733 -7.6276 -7.6276 2.1620 2.1620 5.2329 5.2329 8.2542 8.2542 8.5466 8.5466 10.4862 10.4862 k = 0.5000 0.2419 0.2703 ( 1954 PWs) bands (ev): -23.9036 -23.9036 -8.6850 -8.6850 -7.8728 -7.8728 -7.6240 -7.6240 2.1710 2.1710 5.2018 5.2018 8.3029 8.3029 8.5246 8.5246 10.4308 10.4308 k = 0.5000 0.2497 0.2593 ( 1960 PWs) bands (ev): -23.9038 -23.9038 -8.6853 -8.6853 -7.8722 -7.8722 -7.6209 -7.6209 2.1788 2.1788 5.1753 5.1753 8.3470 8.3470 8.5058 8.5058 10.3804 10.3804 k = 0.5000 0.2575 0.2483 ( 1958 PWs) bands (ev): -23.9040 -23.9040 -8.6855 -8.6855 -7.8718 -7.8718 -7.6183 -7.6183 2.1852 2.1852 5.1535 5.1535 8.3854 8.3854 8.4905 8.4905 10.3364 10.3364 k = 0.5000 0.2653 0.2372 ( 1954 PWs) bands (ev): -23.9041 -23.9041 -8.6857 -8.6857 -7.8715 -7.8715 -7.6162 -7.6162 2.1903 2.1903 5.1364 5.1364 8.4165 8.4165 8.4788 8.4788 10.3003 10.3003 k = 0.5000 0.2731 0.2262 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6859 -8.6859 -7.8712 -7.8712 -7.6148 -7.6148 2.1939 2.1939 5.1242 5.1242 8.4386 8.4386 8.4716 8.4716 10.2734 10.2734 k = 0.5000 0.2809 0.2152 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6860 -8.6860 -7.8711 -7.8711 -7.6139 -7.6139 2.1961 2.1961 5.1168 5.1168 8.4496 8.4496 8.4701 8.4701 10.2567 10.2567 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6860 -8.6860 -7.8710 -7.8710 -7.6136 -7.6136 2.1969 2.1969 5.1144 5.1144 8.4517 8.4517 8.4711 8.4711 10.2511 10.2511 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6860 -8.6860 -7.8710 -7.8710 -7.6136 -7.6136 2.1969 2.1969 5.1144 5.1144 8.4517 8.4517 8.4711 8.4711 10.2511 10.2511 k = 0.4961 0.2864 0.2169 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6860 -8.6860 -7.8711 -7.8711 -7.6139 -7.6139 2.1961 2.1961 5.1168 5.1168 8.4496 8.4496 8.4701 8.4701 10.2568 10.2568 k = 0.4922 0.2842 0.2296 ( 1946 PWs) bands (ev): -23.9043 -23.9043 -8.6859 -8.6859 -7.8712 -7.8712 -7.6148 -7.6148 2.1939 2.1939 5.1242 5.1242 8.4386 8.4386 8.4717 8.4717 10.2735 10.2735 k = 0.4883 0.2819 0.2424 ( 1948 PWs) bands (ev): -23.9041 -23.9041 -8.6857 -8.6857 -7.8715 -7.8715 -7.6162 -7.6162 2.1903 2.1903 5.1365 5.1365 8.4164 8.4164 8.4789 8.4789 10.3004 10.3004 k = 0.4844 0.2797 0.2552 ( 1956 PWs) bands (ev): -23.9040 -23.9040 -8.6855 -8.6855 -7.8718 -7.8718 -7.6183 -7.6183 2.1852 2.1852 5.1536 5.1536 8.3851 8.3851 8.4906 8.4906 10.3366 10.3366 k = 0.4805 0.2774 0.2679 ( 1956 PWs) bands (ev): -23.9038 -23.9038 -8.6853 -8.6853 -7.8722 -7.8722 -7.6209 -7.6209 2.1787 2.1787 5.1754 5.1754 8.3466 8.3466 8.5061 8.5061 10.3805 10.3805 k = 0.4766 0.2751 0.2807 ( 1964 PWs) bands (ev): -23.9036 -23.9036 -8.6850 -8.6850 -7.8728 -7.8728 -7.6240 -7.6240 2.1709 2.1709 5.2020 5.2020 8.3022 8.3022 8.5252 8.5252 10.4307 10.4307 k = 0.4727 0.2729 0.2934 ( 1962 PWs) bands (ev): -23.9033 -23.9033 -8.6846 -8.6846 -7.8734 -7.8734 -7.6276 -7.6276 2.1619 2.1619 5.2332 5.2332 8.2533 8.2533 8.5477 8.5477 10.4856 10.4856 k = 0.4688 0.2706 0.3062 ( 1964 PWs) bands (ev): -23.9030 -23.9030 -8.6842 -8.6842 -7.8740 -7.8740 -7.6317 -7.6317 2.1516 2.1516 5.2689 5.2689 8.2009 8.2009 8.5736 8.5736 10.5434 10.5434 k = 0.4648 0.2684 0.3189 ( 1964 PWs) bands (ev): -23.9027 -23.9027 -8.6839 -8.6839 -7.8747 -7.8747 -7.6362 -7.6362 2.1403 2.1403 5.3090 5.3090 8.1460 8.1460 8.6027 8.6027 10.6024 10.6024 k = 0.4609 0.2661 0.3317 ( 1964 PWs) bands (ev): -23.9023 -23.9023 -8.6835 -8.6835 -7.8755 -7.8755 -7.6411 -7.6411 2.1279 2.1279 5.3533 5.3533 8.0895 8.0895 8.6349 8.6349 10.6609 10.6609 k = 0.4570 0.2639 0.3445 ( 1966 PWs) bands (ev): -23.9019 -23.9019 -8.6831 -8.6831 -7.8763 -7.8763 -7.6463 -7.6463 2.1145 2.1145 5.4017 5.4017 8.0321 8.0321 8.6701 8.6701 10.7168 10.7168 k = 0.4531 0.2616 0.3572 ( 1966 PWs) bands (ev): -23.9015 -23.9015 -8.6827 -8.6827 -7.8771 -7.8771 -7.6518 -7.6518 2.1003 2.1003 5.4539 5.4539 7.9745 7.9745 8.7083 8.7083 10.7675 10.7675 k = 0.4492 0.2594 0.3700 ( 1962 PWs) bands (ev): -23.9010 -23.9010 -8.6824 -8.6824 -7.8779 -7.8779 -7.6576 -7.6576 2.0853 2.0853 5.5097 5.5097 7.9173 7.9173 8.7492 8.7492 10.8104 10.8104 k = 0.4453 0.2571 0.3827 ( 1962 PWs) bands (ev): -23.9005 -23.9005 -8.6821 -8.6821 -7.8788 -7.8788 -7.6635 -7.6635 2.0696 2.0696 5.5689 5.5689 7.8609 7.8609 8.7928 8.7928 10.8422 10.8422 k = 0.4414 0.2548 0.3955 ( 1964 PWs) bands (ev): -23.9000 -23.9000 -8.6819 -8.6819 -7.8796 -7.8796 -7.6696 -7.6696 2.0533 2.0533 5.6313 5.6313 7.8057 7.8057 8.8387 8.8387 10.8595 10.8595 k = 0.4375 0.2526 0.4082 ( 1966 PWs) bands (ev): -23.8995 -23.8995 -8.6817 -8.6817 -7.8804 -7.8804 -7.6757 -7.6757 2.0366 2.0366 5.6963 5.6963 7.7522 7.7522 8.8870 8.8870 10.8598 10.8598 k = 0.4336 0.2503 0.4210 ( 1962 PWs) bands (ev): -23.8990 -23.8990 -8.6816 -8.6816 -7.8812 -7.8812 -7.6819 -7.6819 2.0195 2.0195 5.7638 5.7638 7.7007 7.7007 8.9372 8.9372 10.8421 10.8421 k = 0.4297 0.2481 0.4338 ( 1958 PWs) bands (ev): -23.8985 -23.8985 -8.6816 -8.6816 -7.8819 -7.8819 -7.6880 -7.6880 2.0022 2.0022 5.8333 5.8333 7.6515 7.6515 8.9893 8.9893 10.8077 10.8077 k = 0.4258 0.2458 0.4465 ( 1958 PWs) bands (ev): -23.8980 -23.8980 -8.6817 -8.6817 -7.8826 -7.8826 -7.6940 -7.6940 1.9846 1.9846 5.9043 5.9043 7.6050 7.6050 9.0429 9.0429 10.7593 10.7593 k = 0.4219 0.2436 0.4593 ( 1956 PWs) bands (ev): -23.8975 -23.8975 -8.6819 -8.6819 -7.8832 -7.8832 -7.6999 -7.6999 1.9670 1.9670 5.9762 5.9762 7.5616 7.5616 9.0977 9.0977 10.7004 10.7004 k = 0.4180 0.2413 0.4720 ( 1954 PWs) bands (ev): -23.8970 -23.8970 -8.6821 -8.6821 -7.8838 -7.8838 -7.7056 -7.7056 1.9493 1.9493 6.0484 6.0484 7.5214 7.5214 9.1535 9.1535 10.6346 10.6346 k = 0.4141 0.2391 0.4848 ( 1952 PWs) bands (ev): -23.8965 -23.8965 -8.6825 -8.6825 -7.8843 -7.8843 -7.7110 -7.7110 1.9317 1.9317 6.1203 6.1203 7.4850 7.4850 9.2100 9.2100 10.5645 10.5645 k = 0.4102 0.2368 0.4976 ( 1952 PWs) bands (ev): -23.8961 -23.8961 -8.6829 -8.6829 -7.8848 -7.8848 -7.7161 -7.7161 1.9142 1.9142 6.1910 6.1910 7.4528 7.4528 9.2666 9.2666 10.4926 10.4926 k = 0.4062 0.2345 0.5103 ( 1952 PWs) bands (ev): -23.8956 -23.8956 -8.6834 -8.6834 -7.8852 -7.8852 -7.7209 -7.7209 1.8970 1.8970 6.2595 6.2595 7.4251 7.4251 9.3232 9.3232 10.4208 10.4208 k = 0.4023 0.2323 0.5231 ( 1945 PWs) bands (ev): -23.8952 -23.8952 -8.6839 -8.6839 -7.8856 -7.8856 -7.7252 -7.7252 1.8800 1.8800 6.3250 6.3250 7.4023 7.4023 9.3793 9.3793 10.3505 10.3505 k = 0.3984 0.2300 0.5358 ( 1947 PWs) bands (ev): -23.8948 -23.8948 -8.6845 -8.6845 -7.8859 -7.8859 -7.7291 -7.7291 1.8633 1.8633 6.3864 6.3864 7.3848 7.3848 9.4345 9.4345 10.2832 10.2832 k = 0.3945 0.2278 0.5486 ( 1944 PWs) bands (ev): -23.8944 -23.8944 -8.6851 -8.6851 -7.8862 -7.8862 -7.7326 -7.7326 1.8470 1.8470 6.4427 6.4427 7.3730 7.3730 9.4883 9.4883 10.2199 10.2199 k = 0.3906 0.2255 0.5613 ( 1942 PWs) bands (ev): -23.8941 -23.8941 -8.6858 -8.6858 -7.8864 -7.8864 -7.7355 -7.7355 1.8311 1.8311 6.4930 6.4930 7.3669 7.3669 9.5405 9.5405 10.1618 10.1618 k = 0.3867 0.2233 0.5741 ( 1942 PWs) bands (ev): -23.8938 -23.8938 -8.6864 -8.6864 -7.8865 -7.8865 -7.7380 -7.7380 1.8156 1.8156 6.5368 6.5368 7.3662 7.3662 9.5906 9.5906 10.1097 10.1097 k = 0.3828 0.2210 0.5869 ( 1942 PWs) bands (ev): -23.8936 -23.8936 -8.6870 -8.6870 -7.8866 -7.8866 -7.7399 -7.7399 1.8005 1.8005 6.5737 6.5737 7.3702 7.3702 9.6383 9.6383 10.0646 10.0646 k = 0.3789 0.2188 0.5996 ( 1938 PWs) bands (ev): -23.8934 -23.8934 -8.6875 -8.6875 -7.8866 -7.8866 -7.7413 -7.7413 1.7860 1.7860 6.6042 6.6042 7.3780 7.3780 9.6833 9.6833 10.0271 10.0271 k = 0.3750 0.2165 0.6124 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8866 -7.8866 -7.7422 -7.7422 1.7718 1.7718 6.6287 6.6287 7.3879 7.3879 9.7253 9.7253 9.9981 9.9981 k = 0.6250-0.0722 0.4082 ( 1938 PWs) bands (ev): -23.8932 -23.8932 -8.6880 -8.6880 -7.8866 -7.8866 -7.7422 -7.7422 1.7718 1.7718 6.6287 6.6287 7.3879 7.3879 9.7253 9.7253 9.9981 9.9981 k = 0.6184-0.0836 0.4082 ( 1938 PWs) bands (ev): -23.8930 -23.8930 -8.6887 -8.6887 -7.8864 -7.8864 -7.7430 -7.7430 1.7482 1.7482 6.6638 6.6638 7.4059 7.4059 9.7948 9.7948 9.9631 9.9631 k = 0.6118-0.0950 0.4082 ( 1938 PWs) bands (ev): -23.8929 -23.8929 -8.6894 -8.6894 -7.8862 -7.8862 -7.7434 -7.7434 1.7244 1.7244 6.6953 6.6953 7.4243 7.4243 9.8662 9.8662 9.9426 9.9426 k = 0.6053-0.1064 0.4082 ( 1942 PWs) bands (ev): -23.8928 -23.8928 -8.6900 -8.6900 -7.8861 -7.8861 -7.7434 -7.7434 1.7007 1.7007 6.7228 6.7228 7.4430 7.4430 9.9223 9.9223 9.9540 9.9540 k = 0.5987-0.1177 0.4082 ( 1946 PWs) bands (ev): -23.8926 -23.8926 -8.6906 -8.6906 -7.8861 -7.8861 -7.7429 -7.7429 1.6773 1.6773 6.7460 6.7460 7.4617 7.4617 9.9344 9.9344 10.0260 10.0260 k = 0.5921-0.1291 0.4082 ( 1942 PWs) bands (ev): -23.8926 -23.8926 -8.6912 -8.6912 -7.8862 -7.8862 -7.7421 -7.7421 1.6544 1.6544 6.7647 6.7647 7.4803 7.4803 9.9541 9.9541 10.1064 10.1064 k = 0.5855-0.1405 0.4082 ( 1948 PWs) bands (ev): -23.8925 -23.8925 -8.6918 -8.6918 -7.8864 -7.8864 -7.7410 -7.7410 1.6322 1.6322 6.7792 6.7792 7.4986 7.4986 9.9864 9.9864 10.1900 10.1900 k = 0.5789-0.1519 0.4082 ( 1948 PWs) bands (ev): -23.8924 -23.8924 -8.6923 -8.6923 -7.8866 -7.8866 -7.7396 -7.7396 1.6109 1.6109 6.7896 6.7896 7.5165 7.5165 10.0312 10.0312 10.2759 10.2759 k = 0.5724-0.1633 0.4082 ( 1948 PWs) bands (ev): -23.8924 -23.8924 -8.6928 -8.6928 -7.8870 -7.8870 -7.7380 -7.7380 1.5907 1.5907 6.7963 6.7963 7.5337 7.5337 10.0880 10.0880 10.3640 10.3640 k = 0.5658-0.1747 0.4082 ( 1956 PWs) bands (ev): -23.8924 -23.8924 -8.6933 -8.6933 -7.8874 -7.8874 -7.7362 -7.7362 1.5717 1.5717 6.7999 6.7999 7.5502 7.5502 10.1560 10.1560 10.4538 10.4538 k = 0.5592-0.1861 0.4082 ( 1968 PWs) bands (ev): -23.8923 -23.8923 -8.6938 -8.6938 -7.8879 -7.8879 -7.7344 -7.7344 1.5541 1.5541 6.8008 6.8008 7.5656 7.5656 10.2343 10.2343 10.5448 10.5448 k = 0.5526-0.1975 0.4082 ( 1968 PWs) bands (ev): -23.8923 -23.8923 -8.6942 -8.6942 -7.8884 -7.8884 -7.7326 -7.7326 1.5380 1.5380 6.7998 6.7998 7.5800 7.5800 10.3221 10.3221 10.6365 10.6365 k = 0.5461-0.2089 0.4082 ( 1976 PWs) bands (ev): -23.8923 -23.8923 -8.6946 -8.6946 -7.8888 -7.8888 -7.7308 -7.7308 1.5235 1.5235 6.7973 6.7973 7.5930 7.5930 10.4182 10.4182 10.7281 10.7281 k = 0.5395-0.2203 0.4082 ( 1972 PWs) bands (ev): -23.8923 -23.8923 -8.6950 -8.6950 -7.8893 -7.8893 -7.7291 -7.7291 1.5108 1.5108 6.7940 6.7940 7.6046 7.6046 10.5217 10.5217 10.8185 10.8185 k = 0.5329-0.2317 0.4082 ( 1972 PWs) bands (ev): -23.8923 -23.8923 -8.6953 -8.6953 -7.8897 -7.8897 -7.7276 -7.7276 1.4998 1.4998 6.7903 6.7903 7.6147 7.6147 10.6313 10.6313 10.9061 10.9061 k = 0.5263-0.2431 0.4082 ( 1962 PWs) bands (ev): -23.8923 -23.8923 -8.6955 -8.6955 -7.8901 -7.8901 -7.7263 -7.7263 1.4908 1.4908 6.7866 6.7866 7.6231 7.6231 10.7456 10.7456 10.9886 10.9886 k = 0.5197-0.2545 0.4082 ( 1964 PWs) bands (ev): -23.8923 -23.8923 -8.6957 -8.6957 -7.8904 -7.8904 -7.7252 -7.7252 1.4837 1.4837 6.7834 6.7834 7.6298 7.6298 10.8623 10.8623 11.0634 11.0634 k = 0.5132-0.2659 0.4082 ( 1964 PWs) bands (ev): -23.8923 -23.8923 -8.6959 -8.6959 -7.8906 -7.8906 -7.7244 -7.7244 1.4785 1.4785 6.7809 6.7809 7.6346 7.6346 10.9764 10.9764 11.1277 11.1277 k = 0.5066-0.2773 0.4082 ( 1964 PWs) bands (ev): -23.8923 -23.8923 -8.6959 -8.6959 -7.8908 -7.8908 -7.7239 -7.7239 1.4755 1.4755 6.7793 6.7793 7.6375 7.6375 11.0715 11.0715 11.1847 11.1847 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -23.8923 -23.8923 -8.6960 -8.6960 -7.8908 -7.8908 -7.7238 -7.7238 1.4744 1.4744 6.7788 6.7788 7.6385 7.6385 11.1091 11.1091 11.2259 11.2259 Writing output data file RbH.save init_run : 0.09s CPU 0.24s WALL ( 1 calls) electrons : 30.11s CPU 30.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 30.10s CPU 30.93s 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 : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 350 calls) cegterg : 27.90s CPU 28.50s WALL ( 424 calls) Called by sum_band: Called by *egterg: h_psi : 13.55s CPU 13.94s WALL ( 6939 calls) s_psi : 0.33s CPU 0.36s WALL ( 6939 calls) g_psi : 0.03s CPU 0.04s WALL ( 6165 calls) cdiaghg : 13.21s CPU 13.29s WALL ( 6515 calls) cegterg:over : 0.76s CPU 0.85s WALL ( 6165 calls) cegterg:upda : 0.54s CPU 0.67s WALL ( 6165 calls) cegterg:last : 0.31s CPU 0.33s WALL ( 1160 calls) cdiaghg:chol : 0.73s CPU 0.73s WALL ( 6515 calls) cdiaghg:inve : 0.10s CPU 0.15s WALL ( 6515 calls) cdiaghg:para : 1.00s CPU 0.99s WALL ( 13030 calls) Called by h_psi: h_psi:vloc : 12.64s CPU 13.02s WALL ( 6939 calls) h_psi:vnl : 0.88s CPU 0.89s WALL ( 6939 calls) add_vuspsi : 0.48s CPU 0.45s WALL ( 6939 calls) General routines calbec : 0.38s CPU 0.43s WALL ( 6939 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.64s CPU 12.12s WALL ( 272352 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.07s WALL ( 700 calls) Parallel routines fft_scatter : 5.85s CPU 6.17s WALL ( 272375 calls) PWSCF : 35.34s CPU 43.97s WALL This run was terminated on: 19:57: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=