Program PWSCF v.5.4.0 starts on 4Aug2017 at 5:38:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiTl.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 200 200 53 12902 12902 1787 Max 201 201 54 12907 12907 1792 Sum 7219 7219 1933 464591 464591 64465 bravais-lattice index = 14 lattice parameter (alat) = 14.8568 a.u. unit-cell volume = 3290.7873 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.856752 celldm(2)= 1.000000 celldm(3)= 1.004534 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.044807 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.044807 0.998996 0.000000 ) a(3) = ( 0.000000 0.000000 1.004534 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.044852 -0.000000 ) b(2) = ( 0.000000 1.001005 -0.000000 ) b(3) = ( 0.000000 0.000000 0.995487 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5224033 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4994978 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5022670 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.4775967 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4994978 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5022670 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 248 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 2) = ( 0.0170913 0.0178751 -0.0000000), wk = 0.0040323 k( 3) = ( 0.0341827 0.0357502 -0.0000000), wk = 0.0040323 k( 4) = ( 0.0512740 0.0536253 -0.0000000), wk = 0.0040323 k( 5) = ( 0.0683654 0.0715004 -0.0000000), wk = 0.0040323 k( 6) = ( 0.0854567 0.0893755 -0.0000000), wk = 0.0040323 k( 7) = ( 0.1025480 0.1072506 -0.0000000), wk = 0.0040323 k( 8) = ( 0.1196394 0.1251257 -0.0000000), wk = 0.0040323 k( 9) = ( 0.1367307 0.1430008 -0.0000000), wk = 0.0040323 k( 10) = ( 0.1538220 0.1608759 -0.0000000), wk = 0.0040323 k( 11) = ( 0.1709134 0.1787509 -0.0000000), wk = 0.0040323 k( 12) = ( 0.1880047 0.1966260 -0.0000000), wk = 0.0040323 k( 13) = ( 0.2050961 0.2145011 -0.0000000), wk = 0.0040323 k( 14) = ( 0.2221874 0.2323762 -0.0000000), wk = 0.0040323 k( 15) = ( 0.2392787 0.2502513 -0.0000000), wk = 0.0040323 k( 16) = ( 0.2563701 0.2681264 -0.0000000), wk = 0.0040323 k( 17) = ( 0.2734614 0.2860015 -0.0000000), wk = 0.0040323 k( 18) = ( 0.2905528 0.3038766 -0.0000000), wk = 0.0040323 k( 19) = ( 0.3076441 0.3217517 -0.0000000), wk = 0.0040323 k( 20) = ( 0.3247354 0.3396268 -0.0000000), wk = 0.0040323 k( 21) = ( 0.3418268 0.3575019 -0.0000000), wk = 0.0040323 k( 22) = ( 0.3589181 0.3753770 -0.0000000), wk = 0.0040323 k( 23) = ( 0.3760095 0.3932521 -0.0000000), wk = 0.0040323 k( 24) = ( 0.3931008 0.4111272 -0.0000000), wk = 0.0040323 k( 25) = ( 0.4101921 0.4290023 -0.0000000), wk = 0.0040323 k( 26) = ( 0.4272835 0.4468774 -0.0000000), wk = 0.0040323 k( 27) = ( 0.4443748 0.4647525 -0.0000000), wk = 0.0040323 k( 28) = ( 0.4614661 0.4826276 -0.0000000), wk = 0.0040323 k( 29) = ( 0.4785575 0.5005027 -0.0000000), wk = 0.0040323 k( 30) = ( 0.4785575 0.5005027 -0.0000000), wk = 0.0040323 k( 31) = ( 0.4546296 0.5005027 -0.0000000), wk = 0.0040323 k( 32) = ( 0.4307017 0.5005027 -0.0000000), wk = 0.0040323 k( 33) = ( 0.4067738 0.5005027 -0.0000000), wk = 0.0040323 k( 34) = ( 0.3828460 0.5005027 -0.0000000), wk = 0.0040323 k( 35) = ( 0.3589181 0.5005027 -0.0000000), wk = 0.0040323 k( 36) = ( 0.3349902 0.5005027 -0.0000000), wk = 0.0040323 k( 37) = ( 0.3110624 0.5005027 -0.0000000), wk = 0.0040323 k( 38) = ( 0.2871345 0.5005027 -0.0000000), wk = 0.0040323 k( 39) = ( 0.2632066 0.5005027 -0.0000000), wk = 0.0040323 k( 40) = ( 0.2392787 0.5005027 -0.0000000), wk = 0.0040323 k( 41) = ( 0.2153509 0.5005027 -0.0000000), wk = 0.0040323 k( 42) = ( 0.1914230 0.5005027 -0.0000000), wk = 0.0040323 k( 43) = ( 0.1674951 0.5005027 -0.0000000), wk = 0.0040323 k( 44) = ( 0.1435672 0.5005027 -0.0000000), wk = 0.0040323 k( 45) = ( 0.1196394 0.5005027 -0.0000000), wk = 0.0040323 k( 46) = ( 0.0957115 0.5005027 -0.0000000), wk = 0.0040323 k( 47) = ( 0.0717836 0.5005027 -0.0000000), wk = 0.0040323 k( 48) = ( 0.0478558 0.5005027 -0.0000000), wk = 0.0040323 k( 49) = ( 0.0239279 0.5005027 -0.0000000), wk = 0.0040323 k( 50) = ( 0.0000000 0.5005027 -0.0000000), wk = 0.0040323 k( 51) = ( 0.0000000 0.5005027 -0.0000000), wk = 0.0040323 k( 52) = ( 0.0000000 0.5005027 0.0248872), wk = 0.0040323 k( 53) = ( 0.0000000 0.5005027 0.0497743), wk = 0.0040323 k( 54) = ( 0.0000000 0.5005027 0.0746615), wk = 0.0040323 k( 55) = ( 0.0000000 0.5005027 0.0995487), wk = 0.0040323 k( 56) = ( 0.0000000 0.5005027 0.1244358), wk = 0.0040323 k( 57) = ( 0.0000000 0.5005027 0.1493230), wk = 0.0040323 k( 58) = ( 0.0000000 0.5005027 0.1742101), wk = 0.0040323 k( 59) = ( 0.0000000 0.5005027 0.1990973), wk = 0.0040323 k( 60) = ( 0.0000000 0.5005027 0.2239845), wk = 0.0040323 k( 61) = ( 0.0000000 0.5005027 0.2488716), wk = 0.0040323 k( 62) = ( 0.0000000 0.5005027 0.2737588), wk = 0.0040323 k( 63) = ( 0.0000000 0.5005027 0.2986460), wk = 0.0040323 k( 64) = ( 0.0000000 0.5005027 0.3235331), wk = 0.0040323 k( 65) = ( 0.0000000 0.5005027 0.3484203), wk = 0.0040323 k( 66) = ( 0.0000000 0.5005027 0.3733075), wk = 0.0040323 k( 67) = ( 0.0000000 0.5005027 0.3981946), wk = 0.0040323 k( 68) = ( 0.0000000 0.5005027 0.4230818), wk = 0.0040323 k( 69) = ( 0.0000000 0.5005027 0.4479689), wk = 0.0040323 k( 70) = ( 0.0000000 0.5005027 0.4728561), wk = 0.0040323 k( 71) = ( 0.0000000 0.5005027 0.4977433), wk = 0.0040323 k( 72) = ( 0.0000000 0.5005027 0.4977433), wk = 0.0040323 k( 73) = ( 0.0239279 0.5005027 0.4977433), wk = 0.0040323 k( 74) = ( 0.0478558 0.5005027 0.4977433), wk = 0.0040323 k( 75) = ( 0.0717836 0.5005027 0.4977433), wk = 0.0040323 k( 76) = ( 0.0957115 0.5005027 0.4977433), wk = 0.0040323 k( 77) = ( 0.1196394 0.5005027 0.4977433), wk = 0.0040323 k( 78) = ( 0.1435672 0.5005027 0.4977433), wk = 0.0040323 k( 79) = ( 0.1674951 0.5005027 0.4977433), wk = 0.0040323 k( 80) = ( 0.1914230 0.5005027 0.4977433), wk = 0.0040323 k( 81) = ( 0.2153509 0.5005027 0.4977433), wk = 0.0040323 k( 82) = ( 0.2392787 0.5005027 0.4977433), wk = 0.0040323 k( 83) = ( 0.2632066 0.5005027 0.4977433), wk = 0.0040323 k( 84) = ( 0.2871345 0.5005027 0.4977433), wk = 0.0040323 k( 85) = ( 0.3110624 0.5005027 0.4977433), wk = 0.0040323 k( 86) = ( 0.3349902 0.5005027 0.4977433), wk = 0.0040323 k( 87) = ( 0.3589181 0.5005027 0.4977433), wk = 0.0040323 k( 88) = ( 0.3828460 0.5005027 0.4977433), wk = 0.0040323 k( 89) = ( 0.4067738 0.5005027 0.4977433), wk = 0.0040323 k( 90) = ( 0.4307017 0.5005027 0.4977433), wk = 0.0040323 k( 91) = ( 0.4546296 0.5005027 0.4977433), wk = 0.0040323 k( 92) = ( 0.4785575 0.5005027 0.4977433), wk = 0.0040323 k( 93) = ( 0.4785575 0.5005027 0.4977433), wk = 0.0040323 k( 94) = ( 0.4614661 0.4826276 0.4977433), wk = 0.0040323 k( 95) = ( 0.4443748 0.4647525 0.4977433), wk = 0.0040323 k( 96) = ( 0.4272835 0.4468774 0.4977433), wk = 0.0040323 k( 97) = ( 0.4101921 0.4290023 0.4977433), wk = 0.0040323 k( 98) = ( 0.3931008 0.4111272 0.4977433), wk = 0.0040323 k( 99) = ( 0.3760095 0.3932521 0.4977433), wk = 0.0040323 k( 100) = ( 0.3589181 0.3753770 0.4977433), wk = 0.0040323 k( 101) = ( 0.3418268 0.3575019 0.4977433), wk = 0.0040323 k( 102) = ( 0.3247354 0.3396268 0.4977433), wk = 0.0040323 k( 103) = ( 0.3076441 0.3217517 0.4977433), wk = 0.0040323 k( 104) = ( 0.2905528 0.3038766 0.4977433), wk = 0.0040323 k( 105) = ( 0.2734614 0.2860015 0.4977433), wk = 0.0040323 k( 106) = ( 0.2563701 0.2681264 0.4977433), wk = 0.0040323 k( 107) = ( 0.2392787 0.2502513 0.4977433), wk = 0.0040323 k( 108) = ( 0.2221874 0.2323762 0.4977433), wk = 0.0040323 k( 109) = ( 0.2050961 0.2145011 0.4977433), wk = 0.0040323 k( 110) = ( 0.1880047 0.1966260 0.4977433), wk = 0.0040323 k( 111) = ( 0.1709134 0.1787509 0.4977433), wk = 0.0040323 k( 112) = ( 0.1538220 0.1608759 0.4977433), wk = 0.0040323 k( 113) = ( 0.1367307 0.1430008 0.4977433), wk = 0.0040323 k( 114) = ( 0.1196394 0.1251257 0.4977433), wk = 0.0040323 k( 115) = ( 0.1025480 0.1072506 0.4977433), wk = 0.0040323 k( 116) = ( 0.0854567 0.0893755 0.4977433), wk = 0.0040323 k( 117) = ( 0.0683654 0.0715004 0.4977433), wk = 0.0040323 k( 118) = ( 0.0512740 0.0536253 0.4977433), wk = 0.0040323 k( 119) = ( 0.0341827 0.0357502 0.4977433), wk = 0.0040323 k( 120) = ( 0.0170913 0.0178751 0.4977433), wk = 0.0040323 k( 121) = ( 0.0000000 0.0000000 0.4977433), wk = 0.0040323 k( 122) = ( 0.0000000 0.0000000 0.4977433), wk = 0.0040323 k( 123) = ( 0.0000000 0.0000000 0.4728561), wk = 0.0040323 k( 124) = ( 0.0000000 0.0000000 0.4479689), wk = 0.0040323 k( 125) = ( 0.0000000 0.0000000 0.4230818), wk = 0.0040323 k( 126) = ( 0.0000000 0.0000000 0.3981946), wk = 0.0040323 k( 127) = ( 0.0000000 0.0000000 0.3733075), wk = 0.0040323 k( 128) = ( 0.0000000 0.0000000 0.3484203), wk = 0.0040323 k( 129) = ( 0.0000000 0.0000000 0.3235331), wk = 0.0040323 k( 130) = ( 0.0000000 0.0000000 0.2986460), wk = 0.0040323 k( 131) = ( 0.0000000 0.0000000 0.2737588), wk = 0.0040323 k( 132) = ( 0.0000000 0.0000000 0.2488716), wk = 0.0040323 k( 133) = ( 0.0000000 0.0000000 0.2239845), wk = 0.0040323 k( 134) = ( 0.0000000 0.0000000 0.1990973), wk = 0.0040323 k( 135) = ( 0.0000000 0.0000000 0.1742101), wk = 0.0040323 k( 136) = ( 0.0000000 0.0000000 0.1493230), wk = 0.0040323 k( 137) = ( 0.0000000 0.0000000 0.1244358), wk = 0.0040323 k( 138) = ( 0.0000000 0.0000000 0.0995487), wk = 0.0040323 k( 139) = ( 0.0000000 0.0000000 0.0746615), wk = 0.0040323 k( 140) = ( 0.0000000 0.0000000 0.0497743), wk = 0.0040323 k( 141) = ( 0.0000000 0.0000000 0.0248872), wk = 0.0040323 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 144) = ( -0.0178571 0.0170742 0.0000000), wk = 0.0040323 k( 145) = ( -0.0357143 0.0341484 0.0000000), wk = 0.0040323 k( 146) = ( -0.0535714 0.0512225 0.0000000), wk = 0.0040323 k( 147) = ( -0.0714286 0.0682967 0.0000000), wk = 0.0040323 k( 148) = ( -0.0892857 0.0853709 0.0000000), wk = 0.0040323 k( 149) = ( -0.1071429 0.1024450 0.0000000), wk = 0.0040323 k( 150) = ( -0.1250000 0.1195192 0.0000000), wk = 0.0040323 k( 151) = ( -0.1428571 0.1365934 0.0000000), wk = 0.0040323 k( 152) = ( -0.1607143 0.1536676 0.0000000), wk = 0.0040323 k( 153) = ( -0.1785714 0.1707417 0.0000000), wk = 0.0040323 k( 154) = ( -0.1964286 0.1878159 0.0000000), wk = 0.0040323 k( 155) = ( -0.2142857 0.2048901 0.0000000), wk = 0.0040323 k( 156) = ( -0.2321429 0.2219643 0.0000000), wk = 0.0040323 k( 157) = ( -0.2500000 0.2390384 0.0000000), wk = 0.0040323 k( 158) = ( -0.2678571 0.2561126 0.0000000), wk = 0.0040323 k( 159) = ( -0.2857143 0.2731868 0.0000000), wk = 0.0040323 k( 160) = ( -0.3035714 0.2902609 0.0000000), wk = 0.0040323 k( 161) = ( -0.3214286 0.3073351 0.0000000), wk = 0.0040323 k( 162) = ( -0.3392857 0.3244093 0.0000000), wk = 0.0040323 k( 163) = ( -0.3571429 0.3414835 0.0000000), wk = 0.0040323 k( 164) = ( -0.3750000 0.3585576 0.0000000), wk = 0.0040323 k( 165) = ( -0.3928571 0.3756318 0.0000000), wk = 0.0040323 k( 166) = ( -0.4107143 0.3927060 0.0000000), wk = 0.0040323 k( 167) = ( -0.4285714 0.4097802 0.0000000), wk = 0.0040323 k( 168) = ( -0.4464286 0.4268543 0.0000000), wk = 0.0040323 k( 169) = ( -0.4642857 0.4439285 0.0000000), wk = 0.0040323 k( 170) = ( -0.4821429 0.4610027 0.0000000), wk = 0.0040323 k( 171) = ( -0.5000000 0.4780769 0.0000000), wk = 0.0040323 k( 172) = ( -0.5000000 0.4780769 0.0000000), wk = 0.0040323 k( 173) = ( -0.4892787 0.4892898 -0.0000000), wk = 0.0040323 k( 174) = ( -0.4785575 0.5005027 -0.0000000), wk = 0.0040323 k( 175) = ( -0.4785575 0.5005027 -0.0000000), wk = 0.0040323 k( 176) = ( -0.4785575 0.5005027 0.0248872), wk = 0.0040323 k( 177) = ( -0.4785575 0.5005027 0.0497743), wk = 0.0040323 k( 178) = ( -0.4785575 0.5005027 0.0746615), wk = 0.0040323 k( 179) = ( -0.4785575 0.5005027 0.0995487), wk = 0.0040323 k( 180) = ( -0.4785575 0.5005027 0.1244358), wk = 0.0040323 k( 181) = ( -0.4785575 0.5005027 0.1493230), wk = 0.0040323 k( 182) = ( -0.4785575 0.5005027 0.1742101), wk = 0.0040323 k( 183) = ( -0.4785575 0.5005027 0.1990973), wk = 0.0040323 k( 184) = ( -0.4785575 0.5005027 0.2239845), wk = 0.0040323 k( 185) = ( -0.4785575 0.5005027 0.2488716), wk = 0.0040323 k( 186) = ( -0.4785575 0.5005027 0.2737588), wk = 0.0040323 k( 187) = ( -0.4785575 0.5005027 0.2986460), wk = 0.0040323 k( 188) = ( -0.4785575 0.5005027 0.3235331), wk = 0.0040323 k( 189) = ( -0.4785575 0.5005027 0.3484203), wk = 0.0040323 k( 190) = ( -0.4785575 0.5005027 0.3733075), wk = 0.0040323 k( 191) = ( -0.4785575 0.5005027 0.3981946), wk = 0.0040323 k( 192) = ( -0.4785575 0.5005027 0.4230818), wk = 0.0040323 k( 193) = ( -0.4785575 0.5005027 0.4479689), wk = 0.0040323 k( 194) = ( -0.4785575 0.5005027 0.4728561), wk = 0.0040323 k( 195) = ( -0.4785575 0.5005027 0.4977433), wk = 0.0040323 k( 196) = ( -0.4785575 0.5005027 0.4977433), wk = 0.0040323 k( 197) = ( -0.4892787 0.4892898 0.4977433), wk = 0.0040323 k( 198) = ( -0.5000000 0.4780769 0.4977433), wk = 0.0040323 k( 199) = ( -0.5000000 0.4780769 0.4977433), wk = 0.0040323 k( 200) = ( -0.5000000 0.4780769 0.4728561), wk = 0.0040323 k( 201) = ( -0.5000000 0.4780769 0.4479689), wk = 0.0040323 k( 202) = ( -0.5000000 0.4780769 0.4230818), wk = 0.0040323 k( 203) = ( -0.5000000 0.4780769 0.3981946), wk = 0.0040323 k( 204) = ( -0.5000000 0.4780769 0.3733075), wk = 0.0040323 k( 205) = ( -0.5000000 0.4780769 0.3484203), wk = 0.0040323 k( 206) = ( -0.5000000 0.4780769 0.3235331), wk = 0.0040323 k( 207) = ( -0.5000000 0.4780769 0.2986460), wk = 0.0040323 k( 208) = ( -0.5000000 0.4780769 0.2737588), wk = 0.0040323 k( 209) = ( -0.5000000 0.4780769 0.2488716), wk = 0.0040323 k( 210) = ( -0.5000000 0.4780769 0.2239845), wk = 0.0040323 k( 211) = ( -0.5000000 0.4780769 0.1990973), wk = 0.0040323 k( 212) = ( -0.5000000 0.4780769 0.1742101), wk = 0.0040323 k( 213) = ( -0.5000000 0.4780769 0.1493230), wk = 0.0040323 k( 214) = ( -0.5000000 0.4780769 0.1244358), wk = 0.0040323 k( 215) = ( -0.5000000 0.4780769 0.0995487), wk = 0.0040323 k( 216) = ( -0.5000000 0.4780769 0.0746615), wk = 0.0040323 k( 217) = ( -0.5000000 0.4780769 0.0497743), wk = 0.0040323 k( 218) = ( -0.5000000 0.4780769 0.0248872), wk = 0.0040323 k( 219) = ( -0.5000000 0.4780769 0.0000000), wk = 0.0040323 k( 220) = ( 0.0000000 0.0000000 0.4977433), wk = 0.0040323 k( 221) = ( -0.0178571 0.0170742 0.4977433), wk = 0.0040323 k( 222) = ( -0.0357143 0.0341484 0.4977433), wk = 0.0040323 k( 223) = ( -0.0535714 0.0512225 0.4977433), wk = 0.0040323 k( 224) = ( -0.0714286 0.0682967 0.4977433), wk = 0.0040323 k( 225) = ( -0.0892857 0.0853709 0.4977433), wk = 0.0040323 k( 226) = ( -0.1071429 0.1024450 0.4977433), wk = 0.0040323 k( 227) = ( -0.1250000 0.1195192 0.4977433), wk = 0.0040323 k( 228) = ( -0.1428571 0.1365934 0.4977433), wk = 0.0040323 k( 229) = ( -0.1607143 0.1536676 0.4977433), wk = 0.0040323 k( 230) = ( -0.1785714 0.1707417 0.4977433), wk = 0.0040323 k( 231) = ( -0.1964286 0.1878159 0.4977433), wk = 0.0040323 k( 232) = ( -0.2142857 0.2048901 0.4977433), wk = 0.0040323 k( 233) = ( -0.2321429 0.2219643 0.4977433), wk = 0.0040323 k( 234) = ( -0.2500000 0.2390384 0.4977433), wk = 0.0040323 k( 235) = ( -0.2678571 0.2561126 0.4977433), wk = 0.0040323 k( 236) = ( -0.2857143 0.2731868 0.4977433), wk = 0.0040323 k( 237) = ( -0.3035714 0.2902609 0.4977433), wk = 0.0040323 k( 238) = ( -0.3214286 0.3073351 0.4977433), wk = 0.0040323 k( 239) = ( -0.3392857 0.3244093 0.4977433), wk = 0.0040323 k( 240) = ( -0.3571429 0.3414835 0.4977433), wk = 0.0040323 k( 241) = ( -0.3750000 0.3585576 0.4977433), wk = 0.0040323 k( 242) = ( -0.3928571 0.3756318 0.4977433), wk = 0.0040323 k( 243) = ( -0.4107143 0.3927060 0.4977433), wk = 0.0040323 k( 244) = ( -0.4285714 0.4097802 0.4977433), wk = 0.0040323 k( 245) = ( -0.4464286 0.4268543 0.4977433), wk = 0.0040323 k( 246) = ( -0.4642857 0.4439285 0.4977433), wk = 0.0040323 k( 247) = ( -0.4821429 0.4610027 0.4977433), wk = 0.0040323 k( 248) = ( -0.5000000 0.4780769 0.4977433), wk = 0.0040323 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 2) = ( 0.0170913 0.0170913 -0.0000000), wk = 0.0040323 k( 3) = ( 0.0341827 0.0341827 -0.0000000), wk = 0.0040323 k( 4) = ( 0.0512740 0.0512740 -0.0000000), wk = 0.0040323 k( 5) = ( 0.0683654 0.0683654 -0.0000000), wk = 0.0040323 k( 6) = ( 0.0854567 0.0854567 0.0000000), wk = 0.0040323 k( 7) = ( 0.1025480 0.1025480 0.0000000), wk = 0.0040323 k( 8) = ( 0.1196394 0.1196394 -0.0000000), wk = 0.0040323 k( 9) = ( 0.1367307 0.1367307 -0.0000000), wk = 0.0040323 k( 10) = ( 0.1538220 0.1538221 -0.0000000), wk = 0.0040323 k( 11) = ( 0.1709134 0.1709134 0.0000000), wk = 0.0040323 k( 12) = ( 0.1880047 0.1880047 -0.0000000), wk = 0.0040323 k( 13) = ( 0.2050961 0.2050961 0.0000000), wk = 0.0040323 k( 14) = ( 0.2221874 0.2221874 -0.0000000), wk = 0.0040323 k( 15) = ( 0.2392787 0.2392787 -0.0000000), wk = 0.0040323 k( 16) = ( 0.2563701 0.2563701 0.0000000), wk = 0.0040323 k( 17) = ( 0.2734614 0.2734614 -0.0000000), wk = 0.0040323 k( 18) = ( 0.2905528 0.2905527 -0.0000000), wk = 0.0040323 k( 19) = ( 0.3076441 0.3076441 0.0000000), wk = 0.0040323 k( 20) = ( 0.3247354 0.3247354 0.0000000), wk = 0.0040323 k( 21) = ( 0.3418268 0.3418268 0.0000000), wk = 0.0040323 k( 22) = ( 0.3589181 0.3589181 -0.0000000), wk = 0.0040323 k( 23) = ( 0.3760095 0.3760095 -0.0000000), wk = 0.0040323 k( 24) = ( 0.3931008 0.3931008 -0.0000000), wk = 0.0040323 k( 25) = ( 0.4101921 0.4101921 0.0000000), wk = 0.0040323 k( 26) = ( 0.4272835 0.4272835 -0.0000000), wk = 0.0040323 k( 27) = ( 0.4443748 0.4443748 -0.0000000), wk = 0.0040323 k( 28) = ( 0.4614661 0.4614661 -0.0000000), wk = 0.0040323 k( 29) = ( 0.4785575 0.4785575 -0.0000000), wk = 0.0040323 k( 30) = ( 0.4785575 0.4785575 -0.0000000), wk = 0.0040323 k( 31) = ( 0.4546296 0.4796296 -0.0000000), wk = 0.0040323 k( 32) = ( 0.4307017 0.4807017 -0.0000000), wk = 0.0040323 k( 33) = ( 0.4067738 0.4817739 -0.0000000), wk = 0.0040323 k( 34) = ( 0.3828460 0.4828460 -0.0000000), wk = 0.0040323 k( 35) = ( 0.3589181 0.4839181 -0.0000000), wk = 0.0040323 k( 36) = ( 0.3349902 0.4849902 -0.0000000), wk = 0.0040323 k( 37) = ( 0.3110624 0.4860624 -0.0000000), wk = 0.0040323 k( 38) = ( 0.2871345 0.4871345 0.0000000), wk = 0.0040323 k( 39) = ( 0.2632066 0.4882066 -0.0000000), wk = 0.0040323 k( 40) = ( 0.2392787 0.4892787 -0.0000000), wk = 0.0040323 k( 41) = ( 0.2153509 0.4903509 -0.0000000), wk = 0.0040323 k( 42) = ( 0.1914230 0.4914230 -0.0000000), wk = 0.0040323 k( 43) = ( 0.1674951 0.4924951 -0.0000000), wk = 0.0040323 k( 44) = ( 0.1435672 0.4935672 -0.0000000), wk = 0.0040323 k( 45) = ( 0.1196394 0.4946394 -0.0000000), wk = 0.0040323 k( 46) = ( 0.0957115 0.4957115 -0.0000000), wk = 0.0040323 k( 47) = ( 0.0717836 0.4967836 -0.0000000), wk = 0.0040323 k( 48) = ( 0.0478558 0.4978557 -0.0000000), wk = 0.0040323 k( 49) = ( 0.0239279 0.4989279 -0.0000000), wk = 0.0040323 k( 50) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0040323 k( 51) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0040323 k( 52) = ( 0.0000000 0.5000000 0.0250000), wk = 0.0040323 k( 53) = ( 0.0000000 0.5000000 0.0500000), wk = 0.0040323 k( 54) = ( 0.0000000 0.5000000 0.0750000), wk = 0.0040323 k( 55) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0040323 k( 56) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0040323 k( 57) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0040323 k( 58) = ( 0.0000000 0.5000000 0.1750000), wk = 0.0040323 k( 59) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0040323 k( 60) = ( 0.0000000 0.5000000 0.2250000), wk = 0.0040323 k( 61) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0040323 k( 62) = ( 0.0000000 0.5000000 0.2750000), wk = 0.0040323 k( 63) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0040323 k( 64) = ( 0.0000000 0.5000000 0.3250000), wk = 0.0040323 k( 65) = ( 0.0000000 0.5000000 0.3500000), wk = 0.0040323 k( 66) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0040323 k( 67) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0040323 k( 68) = ( 0.0000000 0.5000000 0.4250000), wk = 0.0040323 k( 69) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0040323 k( 70) = ( 0.0000000 0.5000000 0.4750000), wk = 0.0040323 k( 71) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0040323 k( 72) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0040323 k( 73) = ( 0.0239279 0.4989279 0.5000000), wk = 0.0040323 k( 74) = ( 0.0478558 0.4978557 0.5000000), wk = 0.0040323 k( 75) = ( 0.0717836 0.4967836 0.5000000), wk = 0.0040323 k( 76) = ( 0.0957115 0.4957115 0.5000000), wk = 0.0040323 k( 77) = ( 0.1196394 0.4946394 0.5000000), wk = 0.0040323 k( 78) = ( 0.1435672 0.4935672 0.5000000), wk = 0.0040323 k( 79) = ( 0.1674951 0.4924951 0.5000000), wk = 0.0040323 k( 80) = ( 0.1914230 0.4914230 0.5000000), wk = 0.0040323 k( 81) = ( 0.2153509 0.4903509 0.5000000), wk = 0.0040323 k( 82) = ( 0.2392787 0.4892787 0.5000000), wk = 0.0040323 k( 83) = ( 0.2632066 0.4882066 0.5000000), wk = 0.0040323 k( 84) = ( 0.2871345 0.4871345 0.5000000), wk = 0.0040323 k( 85) = ( 0.3110624 0.4860624 0.5000000), wk = 0.0040323 k( 86) = ( 0.3349902 0.4849902 0.5000000), wk = 0.0040323 k( 87) = ( 0.3589181 0.4839181 0.5000000), wk = 0.0040323 k( 88) = ( 0.3828460 0.4828460 0.5000000), wk = 0.0040323 k( 89) = ( 0.4067738 0.4817739 0.5000000), wk = 0.0040323 k( 90) = ( 0.4307017 0.4807017 0.5000000), wk = 0.0040323 k( 91) = ( 0.4546296 0.4796296 0.5000000), wk = 0.0040323 k( 92) = ( 0.4785575 0.4785575 0.5000000), wk = 0.0040323 k( 93) = ( 0.4785575 0.4785575 0.5000000), wk = 0.0040323 k( 94) = ( 0.4614661 0.4614661 0.5000000), wk = 0.0040323 k( 95) = ( 0.4443748 0.4443748 0.5000000), wk = 0.0040323 k( 96) = ( 0.4272835 0.4272835 0.5000000), wk = 0.0040323 k( 97) = ( 0.4101921 0.4101921 0.5000000), wk = 0.0040323 k( 98) = ( 0.3931008 0.3931008 0.5000000), wk = 0.0040323 k( 99) = ( 0.3760095 0.3760095 0.5000000), wk = 0.0040323 k( 100) = ( 0.3589181 0.3589181 0.5000000), wk = 0.0040323 k( 101) = ( 0.3418268 0.3418268 0.5000000), wk = 0.0040323 k( 102) = ( 0.3247354 0.3247354 0.5000000), wk = 0.0040323 k( 103) = ( 0.3076441 0.3076441 0.5000000), wk = 0.0040323 k( 104) = ( 0.2905528 0.2905527 0.5000000), wk = 0.0040323 k( 105) = ( 0.2734614 0.2734614 0.5000000), wk = 0.0040323 k( 106) = ( 0.2563701 0.2563701 0.5000000), wk = 0.0040323 k( 107) = ( 0.2392787 0.2392787 0.5000000), wk = 0.0040323 k( 108) = ( 0.2221874 0.2221874 0.5000000), wk = 0.0040323 k( 109) = ( 0.2050961 0.2050961 0.5000000), wk = 0.0040323 k( 110) = ( 0.1880047 0.1880047 0.5000000), wk = 0.0040323 k( 111) = ( 0.1709134 0.1709134 0.5000000), wk = 0.0040323 k( 112) = ( 0.1538220 0.1538221 0.5000000), wk = 0.0040323 k( 113) = ( 0.1367307 0.1367307 0.5000000), wk = 0.0040323 k( 114) = ( 0.1196394 0.1196394 0.5000000), wk = 0.0040323 k( 115) = ( 0.1025480 0.1025480 0.5000000), wk = 0.0040323 k( 116) = ( 0.0854567 0.0854567 0.5000000), wk = 0.0040323 k( 117) = ( 0.0683654 0.0683654 0.5000000), wk = 0.0040323 k( 118) = ( 0.0512740 0.0512740 0.5000000), wk = 0.0040323 k( 119) = ( 0.0341827 0.0341827 0.5000000), wk = 0.0040323 k( 120) = ( 0.0170913 0.0170913 0.5000000), wk = 0.0040323 k( 121) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040323 k( 122) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040323 k( 123) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0040323 k( 124) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0040323 k( 125) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0040323 k( 126) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040323 k( 127) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0040323 k( 128) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0040323 k( 129) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0040323 k( 130) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0040323 k( 131) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0040323 k( 132) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0040323 k( 133) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0040323 k( 134) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040323 k( 135) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0040323 k( 136) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0040323 k( 137) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0040323 k( 138) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0040323 k( 139) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0040323 k( 140) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0040323 k( 141) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0040323 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 144) = ( -0.0178571 0.0178571 0.0000000), wk = 0.0040323 k( 145) = ( -0.0357143 0.0357143 -0.0000000), wk = 0.0040323 k( 146) = ( -0.0535714 0.0535714 -0.0000000), wk = 0.0040323 k( 147) = ( -0.0714286 0.0714286 -0.0000000), wk = 0.0040323 k( 148) = ( -0.0892857 0.0892857 -0.0000000), wk = 0.0040323 k( 149) = ( -0.1071429 0.1071429 -0.0000000), wk = 0.0040323 k( 150) = ( -0.1250000 0.1250000 -0.0000000), wk = 0.0040323 k( 151) = ( -0.1428571 0.1428571 -0.0000000), wk = 0.0040323 k( 152) = ( -0.1607143 0.1607143 -0.0000000), wk = 0.0040323 k( 153) = ( -0.1785714 0.1785714 0.0000000), wk = 0.0040323 k( 154) = ( -0.1964286 0.1964286 -0.0000000), wk = 0.0040323 k( 155) = ( -0.2142857 0.2142857 -0.0000000), wk = 0.0040323 k( 156) = ( -0.2321429 0.2321429 -0.0000000), wk = 0.0040323 k( 157) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0040323 k( 158) = ( -0.2678571 0.2678571 -0.0000000), wk = 0.0040323 k( 159) = ( -0.2857143 0.2857143 -0.0000000), wk = 0.0040323 k( 160) = ( -0.3035714 0.3035714 -0.0000000), wk = 0.0040323 k( 161) = ( -0.3214286 0.3214286 -0.0000000), wk = 0.0040323 k( 162) = ( -0.3392857 0.3392857 -0.0000000), wk = 0.0040323 k( 163) = ( -0.3571429 0.3571429 0.0000000), wk = 0.0040323 k( 164) = ( -0.3750000 0.3750000 -0.0000000), wk = 0.0040323 k( 165) = ( -0.3928571 0.3928571 -0.0000000), wk = 0.0040323 k( 166) = ( -0.4107143 0.4107143 0.0000000), wk = 0.0040323 k( 167) = ( -0.4285714 0.4285714 -0.0000000), wk = 0.0040323 k( 168) = ( -0.4464286 0.4464286 -0.0000000), wk = 0.0040323 k( 169) = ( -0.4642857 0.4642857 -0.0000000), wk = 0.0040323 k( 170) = ( -0.4821429 0.4821429 -0.0000000), wk = 0.0040323 k( 171) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0040323 k( 172) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0040323 k( 173) = ( -0.4892787 0.5107213 -0.0000000), wk = 0.0040323 k( 174) = ( -0.4785575 0.5214425 -0.0000000), wk = 0.0040323 k( 175) = ( -0.4785575 0.5214425 -0.0000000), wk = 0.0040323 k( 176) = ( -0.4785575 0.5214425 0.0250000), wk = 0.0040323 k( 177) = ( -0.4785575 0.5214425 0.0500000), wk = 0.0040323 k( 178) = ( -0.4785575 0.5214425 0.0750000), wk = 0.0040323 k( 179) = ( -0.4785575 0.5214425 0.1000000), wk = 0.0040323 k( 180) = ( -0.4785575 0.5214425 0.1250000), wk = 0.0040323 k( 181) = ( -0.4785575 0.5214425 0.1500000), wk = 0.0040323 k( 182) = ( -0.4785575 0.5214425 0.1750000), wk = 0.0040323 k( 183) = ( -0.4785575 0.5214425 0.2000000), wk = 0.0040323 k( 184) = ( -0.4785575 0.5214425 0.2250000), wk = 0.0040323 k( 185) = ( -0.4785575 0.5214425 0.2500000), wk = 0.0040323 k( 186) = ( -0.4785575 0.5214425 0.2750000), wk = 0.0040323 k( 187) = ( -0.4785575 0.5214425 0.3000000), wk = 0.0040323 k( 188) = ( -0.4785575 0.5214425 0.3250000), wk = 0.0040323 k( 189) = ( -0.4785575 0.5214425 0.3500000), wk = 0.0040323 k( 190) = ( -0.4785575 0.5214425 0.3750000), wk = 0.0040323 k( 191) = ( -0.4785575 0.5214425 0.4000000), wk = 0.0040323 k( 192) = ( -0.4785575 0.5214425 0.4250000), wk = 0.0040323 k( 193) = ( -0.4785575 0.5214425 0.4500000), wk = 0.0040323 k( 194) = ( -0.4785575 0.5214425 0.4750000), wk = 0.0040323 k( 195) = ( -0.4785575 0.5214425 0.5000000), wk = 0.0040323 k( 196) = ( -0.4785575 0.5214425 0.5000000), wk = 0.0040323 k( 197) = ( -0.4892787 0.5107213 0.5000000), wk = 0.0040323 k( 198) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0040323 k( 199) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0040323 k( 200) = ( -0.5000000 0.5000000 0.4750000), wk = 0.0040323 k( 201) = ( -0.5000000 0.5000000 0.4500000), wk = 0.0040323 k( 202) = ( -0.5000000 0.5000000 0.4250000), wk = 0.0040323 k( 203) = ( -0.5000000 0.5000000 0.4000000), wk = 0.0040323 k( 204) = ( -0.5000000 0.5000000 0.3750000), wk = 0.0040323 k( 205) = ( -0.5000000 0.5000000 0.3500000), wk = 0.0040323 k( 206) = ( -0.5000000 0.5000000 0.3250000), wk = 0.0040323 k( 207) = ( -0.5000000 0.5000000 0.3000000), wk = 0.0040323 k( 208) = ( -0.5000000 0.5000000 0.2750000), wk = 0.0040323 k( 209) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0040323 k( 210) = ( -0.5000000 0.5000000 0.2250000), wk = 0.0040323 k( 211) = ( -0.5000000 0.5000000 0.2000000), wk = 0.0040323 k( 212) = ( -0.5000000 0.5000000 0.1750000), wk = 0.0040323 k( 213) = ( -0.5000000 0.5000000 0.1500000), wk = 0.0040323 k( 214) = ( -0.5000000 0.5000000 0.1250000), wk = 0.0040323 k( 215) = ( -0.5000000 0.5000000 0.1000000), wk = 0.0040323 k( 216) = ( -0.5000000 0.5000000 0.0750000), wk = 0.0040323 k( 217) = ( -0.5000000 0.5000000 0.0500000), wk = 0.0040323 k( 218) = ( -0.5000000 0.5000000 0.0250000), wk = 0.0040323 k( 219) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0040323 k( 220) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040323 k( 221) = ( -0.0178571 0.0178571 0.5000000), wk = 0.0040323 k( 222) = ( -0.0357143 0.0357143 0.5000000), wk = 0.0040323 k( 223) = ( -0.0535714 0.0535714 0.5000000), wk = 0.0040323 k( 224) = ( -0.0714286 0.0714286 0.5000000), wk = 0.0040323 k( 225) = ( -0.0892857 0.0892857 0.5000000), wk = 0.0040323 k( 226) = ( -0.1071429 0.1071429 0.5000000), wk = 0.0040323 k( 227) = ( -0.1250000 0.1250000 0.5000000), wk = 0.0040323 k( 228) = ( -0.1428571 0.1428571 0.5000000), wk = 0.0040323 k( 229) = ( -0.1607143 0.1607143 0.5000000), wk = 0.0040323 k( 230) = ( -0.1785714 0.1785714 0.5000000), wk = 0.0040323 k( 231) = ( -0.1964286 0.1964286 0.5000000), wk = 0.0040323 k( 232) = ( -0.2142857 0.2142857 0.5000000), wk = 0.0040323 k( 233) = ( -0.2321429 0.2321429 0.5000000), wk = 0.0040323 k( 234) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0040323 k( 235) = ( -0.2678571 0.2678571 0.5000000), wk = 0.0040323 k( 236) = ( -0.2857143 0.2857143 0.5000000), wk = 0.0040323 k( 237) = ( -0.3035714 0.3035714 0.5000000), wk = 0.0040323 k( 238) = ( -0.3214286 0.3214286 0.5000000), wk = 0.0040323 k( 239) = ( -0.3392857 0.3392857 0.5000000), wk = 0.0040323 k( 240) = ( -0.3571429 0.3571429 0.5000000), wk = 0.0040323 k( 241) = ( -0.3750000 0.3750000 0.5000000), wk = 0.0040323 k( 242) = ( -0.3928571 0.3928571 0.5000000), wk = 0.0040323 k( 243) = ( -0.4107143 0.4107143 0.5000000), wk = 0.0040323 k( 244) = ( -0.4285714 0.4285714 0.5000000), wk = 0.0040323 k( 245) = ( -0.4464286 0.4464286 0.5000000), wk = 0.0040323 k( 246) = ( -0.4642857 0.4642857 0.5000000), wk = 0.0040323 k( 247) = ( -0.4821429 0.4821429 0.5000000), wk = 0.0040323 k( 248) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0040323 Dense grid: 464591 G-vectors FFT dimensions: ( 96, 96, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.43 Mb ( 3256, 230) NL pseudopotentials 14.31 Mb ( 1628, 576) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.10 Mb ( 12904) G-vector shells 0.05 Mb ( 6262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 45.71 Mb ( 3256, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 4.04 Mb ( 576, 2, 230) The potential is recalculated from file : ./LiTl.save/charge-density.dat negative rho (up, down): 1.757E+02 0.000E+00 Starting wfc are 336 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 52.3 secs Computing kpt #: 2 total cpu time spent up to now is 102.2 secs Computing kpt #: 3 total cpu time spent up to now is 152.5 secs Computing kpt #: 4 total cpu time spent up to now is 201.8 secs Computing kpt #: 5 total cpu time spent up to now is 251.1 secs Computing kpt #: 6 total cpu time spent up to now is 301.7 secs Computing kpt #: 7 total cpu time spent up to now is 351.5 secs Computing kpt #: 8 total cpu time spent up to now is 403.1 secs Computing kpt #: 9 total cpu time spent up to now is 451.7 secs Computing kpt #: 10 total cpu time spent up to now is 502.9 secs Computing kpt #: 11 total cpu time spent up to now is 551.8 secs Computing kpt #: 12 total cpu time spent up to now is 601.6 secs Computing kpt #: 13 total cpu time spent up to now is 650.9 secs Computing kpt #: 14 total cpu time spent up to now is 700.7 secs Computing kpt #: 15 total cpu time spent up to now is 751.3 secs Computing kpt #: 16 total cpu time spent up to now is 798.4 secs Computing kpt #: 17 total cpu time spent up to now is 847.3 secs Computing kpt #: 18 total cpu time spent up to now is 897.2 secs Computing kpt #: 19 total cpu time spent up to now is 946.2 secs Computing kpt #: 20 total cpu time spent up to now is 996.1 secs Computing kpt #: 21 total cpu time spent up to now is 1044.4 secs Computing kpt #: 22 total cpu time spent up to now is 1094.5 secs Computing kpt #: 23 total cpu time spent up to now is 1143.5 secs Computing kpt #: 24 total cpu time spent up to now is 1190.2 secs Computing kpt #: 25 total cpu time spent up to now is 1238.7 secs Computing kpt #: 26 total cpu time spent up to now is 1288.2 secs Computing kpt #: 27 total cpu time spent up to now is 1337.1 secs Computing kpt #: 28 total cpu time spent up to now is 1386.0 secs Computing kpt #: 29 total cpu time spent up to now is 1435.6 secs Computing kpt #: 30 total cpu time spent up to now is 1484.0 secs Computing kpt #: 31 total cpu time spent up to now is 1532.7 secs Computing kpt #: 32 total cpu time spent up to now is 1581.2 secs Computing kpt #: 33 total cpu time spent up to now is 1631.3 secs Computing kpt #: 34 total cpu time spent up to now is 1680.2 secs Computing kpt #: 35 total cpu time spent up to now is 1729.0 secs Computing kpt #: 36 total cpu time spent up to now is 1777.7 secs Computing kpt #: 37 total cpu time spent up to now is 1826.5 secs Computing kpt #: 38 total cpu time spent up to now is 1875.6 secs Computing kpt #: 39 total cpu time spent up to now is 1925.8 secs Computing kpt #: 40 total cpu time spent up to now is 1972.5 secs Computing kpt #: 41 total cpu time spent up to now is 2022.7 secs Computing kpt #: 42 total cpu time spent up to now is 2071.6 secs Computing kpt #: 43 total cpu time spent up to now is 2121.1 secs Computing kpt #: 44 total cpu time spent up to now is 2170.4 secs Computing kpt #: 45 total cpu time spent up to now is 2219.8 secs Computing kpt #: 46 total cpu time spent up to now is 2269.6 secs Computing kpt #: 47 total cpu time spent up to now is 2318.3 secs Computing kpt #: 48 total cpu time spent up to now is 2367.6 secs Computing kpt #: 49 total cpu time spent up to now is 2416.8 secs Computing kpt #: 50 total cpu time spent up to now is 2467.4 secs Computing kpt #: 51 total cpu time spent up to now is 2516.9 secs Computing kpt #: 52 total cpu time spent up to now is 2567.4 secs Computing kpt #: 53 total cpu time spent up to now is 2616.9 secs Computing kpt #: 54 total cpu time spent up to now is 2665.6 secs Computing kpt #: 55 total cpu time spent up to now is 2715.7 secs Computing kpt #: 56 total cpu time spent up to now is 2765.5 secs Computing kpt #: 57 total cpu time spent up to now is 2815.5 secs Computing kpt #: 58 total cpu time spent up to now is 2861.7 secs Computing kpt #: 59 total cpu time spent up to now is 2910.8 secs Computing kpt #: 60 total cpu time spent up to now is 2960.6 secs Computing kpt #: 61 total cpu time spent up to now is 3009.8 secs Computing kpt #: 62 total cpu time spent up to now is 3059.0 secs Computing kpt #: 63 total cpu time spent up to now is 3109.9 secs Computing kpt #: 64 total cpu time spent up to now is 3160.2 secs Computing kpt #: 65 total cpu time spent up to now is 3209.4 secs Computing kpt #: 66 total cpu time spent up to now is 3260.0 secs Computing kpt #: 67 total cpu time spent up to now is 3309.0 secs Computing kpt #: 68 total cpu time spent up to now is 3358.0 secs Computing kpt #: 69 total cpu time spent up to now is 3408.0 secs Computing kpt #: 70 total cpu time spent up to now is 3457.0 secs Computing kpt #: 71 total cpu time spent up to now is 3505.8 secs Computing kpt #: 72 total cpu time spent up to now is 3555.7 secs Computing kpt #: 73 total cpu time spent up to now is 3604.6 secs Computing kpt #: 74 total cpu time spent up to now is 3654.3 secs Computing kpt #: 75 total cpu time spent up to now is 3704.2 secs Computing kpt #: 76 total cpu time spent up to now is 3753.3 secs Computing kpt #: 77 total cpu time spent up to now is 3799.6 secs Computing kpt #: 78 total cpu time spent up to now is 3849.1 secs Computing kpt #: 79 total cpu time spent up to now is 3898.5 secs Computing kpt #: 80 total cpu time spent up to now is 3947.5 secs Computing kpt #: 81 total cpu time spent up to now is 3997.2 secs Computing kpt #: 82 total cpu time spent up to now is 4046.3 secs Computing kpt #: 83 total cpu time spent up to now is 4095.4 secs Computing kpt #: 84 total cpu time spent up to now is 4145.1 secs Computing kpt #: 85 total cpu time spent up to now is 4194.6 secs Computing kpt #: 86 total cpu time spent up to now is 4243.4 secs Computing kpt #: 87 total cpu time spent up to now is 4293.5 secs Computing kpt #: 88 total cpu time spent up to now is 4342.5 secs Computing kpt #: 89 total cpu time spent up to now is 4392.3 secs Computing kpt #: 90 total cpu time spent up to now is 4441.6 secs Computing kpt #: 91 total cpu time spent up to now is 4491.3 secs Computing kpt #: 92 total cpu time spent up to now is 4540.4 secs Computing kpt #: 93 total cpu time spent up to now is 4589.8 secs Computing kpt #: 94 total cpu time spent up to now is 4639.1 secs Computing kpt #: 95 total cpu time spent up to now is 4688.1 secs Computing kpt #: 96 total cpu time spent up to now is 4737.5 secs Computing kpt #: 97 total cpu time spent up to now is 4784.4 secs Computing kpt #: 98 total cpu time spent up to now is 4832.2 secs Computing kpt #: 99 total cpu time spent up to now is 4878.6 secs Computing kpt #: 100 total cpu time spent up to now is 4928.3 secs Computing kpt #: 101 total cpu time spent up to now is 4974.5 secs Computing kpt #: 102 total cpu time spent up to now is 5024.1 secs Computing kpt #: 103 total cpu time spent up to now is 5070.4 secs Computing kpt #: 104 total cpu time spent up to now is 5116.5 secs Computing kpt #: 105 total cpu time spent up to now is 5163.1 secs Computing kpt #: 106 total cpu time spent up to now is 5213.2 secs Computing kpt #: 107 total cpu time spent up to now is 5262.6 secs Computing kpt #: 108 total cpu time spent up to now is 5309.0 secs Computing kpt #: 109 total cpu time spent up to now is 5355.4 secs Computing kpt #: 110 total cpu time spent up to now is 5402.2 secs Computing kpt #: 111 total cpu time spent up to now is 5451.7 secs Computing kpt #: 112 total cpu time spent up to now is 5501.6 secs Computing kpt #: 113 total cpu time spent up to now is 5548.7 secs Computing kpt #: 114 total cpu time spent up to now is 5597.9 secs Computing kpt #: 115 total cpu time spent up to now is 5647.6 secs Computing kpt #: 116 total cpu time spent up to now is 5696.8 secs Computing kpt #: 117 total cpu time spent up to now is 5746.3 secs Computing kpt #: 118 total cpu time spent up to now is 5796.1 secs Computing kpt #: 119 total cpu time spent up to now is 5845.1 secs Computing kpt #: 120 total cpu time spent up to now is 5894.5 secs Computing kpt #: 121 total cpu time spent up to now is 5940.3 secs Computing kpt #: 122 total cpu time spent up to now is 5986.3 secs Computing kpt #: 123 total cpu time spent up to now is 6035.8 secs Computing kpt #: 124 total cpu time spent up to now is 6085.8 secs Computing kpt #: 125 total cpu time spent up to now is 6135.8 secs Computing kpt #: 126 total cpu time spent up to now is 6185.1 secs Computing kpt #: 127 total cpu time spent up to now is 6231.6 secs Computing kpt #: 128 total cpu time spent up to now is 6281.8 secs Computing kpt #: 129 total cpu time spent up to now is 6328.7 secs Computing kpt #: 130 total cpu time spent up to now is 6377.6 secs Computing kpt #: 131 total cpu time spent up to now is 6427.1 secs Computing kpt #: 132 total cpu time spent up to now is 6476.0 secs Computing kpt #: 133 total cpu time spent up to now is 6525.9 secs Computing kpt #: 134 total cpu time spent up to now is 6575.4 secs Computing kpt #: 135 total cpu time spent up to now is 6624.2 secs Computing kpt #: 136 total cpu time spent up to now is 6674.6 secs Computing kpt #: 137 total cpu time spent up to now is 6724.2 secs Computing kpt #: 138 total cpu time spent up to now is 6773.6 secs Computing kpt #: 139 total cpu time spent up to now is 6823.0 secs Computing kpt #: 140 total cpu time spent up to now is 6872.5 secs Computing kpt #: 141 total cpu time spent up to now is 6922.3 secs Computing kpt #: 142 total cpu time spent up to now is 6971.7 secs Computing kpt #: 143 total cpu time spent up to now is 7021.1 secs Computing kpt #: 144 total cpu time spent up to now is 7070.6 secs Computing kpt #: 145 total cpu time spent up to now is 7119.3 secs Computing kpt #: 146 total cpu time spent up to now is 7168.1 secs Computing kpt #: 147 total cpu time spent up to now is 7217.4 secs Computing kpt #: 148 total cpu time spent up to now is 7266.2 secs Computing kpt #: 149 total cpu time spent up to now is 7315.8 secs Computing kpt #: 150 total cpu time spent up to now is 7364.4 secs Computing kpt #: 151 total cpu time spent up to now is 7413.5 secs Computing kpt #: 152 total cpu time spent up to now is 7462.3 secs Computing kpt #: 153 total cpu time spent up to now is 7510.9 secs Computing kpt #: 154 total cpu time spent up to now is 7559.5 secs Computing kpt #: 155 total cpu time spent up to now is 7608.9 secs Computing kpt #: 156 total cpu time spent up to now is 7657.4 secs Computing kpt #: 157 total cpu time spent up to now is 7706.4 secs Computing kpt #: 158 total cpu time spent up to now is 7756.0 secs Computing kpt #: 159 total cpu time spent up to now is 7804.7 secs Computing kpt #: 160 total cpu time spent up to now is 7850.7 secs Computing kpt #: 161 total cpu time spent up to now is 7897.3 secs Computing kpt #: 162 total cpu time spent up to now is 7943.1 secs Computing kpt #: 163 total cpu time spent up to now is 7989.0 secs Computing kpt #: 164 total cpu time spent up to now is 8035.3 secs Computing kpt #: 165 total cpu time spent up to now is 8084.1 secs Computing kpt #: 166 total cpu time spent up to now is 8132.8 secs Computing kpt #: 167 total cpu time spent up to now is 8181.3 secs Computing kpt #: 168 total cpu time spent up to now is 8230.6 secs Computing kpt #: 169 total cpu time spent up to now is 8279.2 secs Computing kpt #: 170 total cpu time spent up to now is 8327.8 secs Computing kpt #: 171 total cpu time spent up to now is 8376.2 secs Computing kpt #: 172 total cpu time spent up to now is 8427.3 secs Computing kpt #: 173 total cpu time spent up to now is 8476.0 secs Computing kpt #: 174 total cpu time spent up to now is 8525.9 secs Computing kpt #: 175 total cpu time spent up to now is 8574.4 secs Computing kpt #: 176 total cpu time spent up to now is 8623.4 secs Computing kpt #: 177 total cpu time spent up to now is 8672.0 secs Computing kpt #: 178 total cpu time spent up to now is 8721.2 secs Computing kpt #: 179 total cpu time spent up to now is 8770.4 secs Computing kpt #: 180 total cpu time spent up to now is 8820.0 secs Computing kpt #: 181 total cpu time spent up to now is 8866.0 secs Computing kpt #: 182 total cpu time spent up to now is 8914.8 secs Computing kpt #: 183 total cpu time spent up to now is 8961.2 secs Computing kpt #: 184 total cpu time spent up to now is 9010.9 secs Computing kpt #: 185 total cpu time spent up to now is 9057.3 secs Computing kpt #: 186 total cpu time spent up to now is 9104.2 secs Computing kpt #: 187 total cpu time spent up to now is 9153.4 secs Computing kpt #: 188 total cpu time spent up to now is 9202.8 secs Computing kpt #: 189 total cpu time spent up to now is 9251.7 secs Computing kpt #: 190 total cpu time spent up to now is 9300.5 secs Computing kpt #: 191 total cpu time spent up to now is 9349.4 secs Computing kpt #: 192 total cpu time spent up to now is 9398.9 secs Computing kpt #: 193 total cpu time spent up to now is 9448.1 secs Computing kpt #: 194 total cpu time spent up to now is 9497.7 secs Computing kpt #: 195 total cpu time spent up to now is 9546.8 secs Computing kpt #: 196 total cpu time spent up to now is 9595.8 secs Computing kpt #: 197 total cpu time spent up to now is 9644.9 secs Computing kpt #: 198 total cpu time spent up to now is 9691.7 secs Computing kpt #: 199 total cpu time spent up to now is 9737.6 secs Computing kpt #: 200 total cpu time spent up to now is 9787.1 secs Computing kpt #: 201 total cpu time spent up to now is 9836.1 secs Computing kpt #: 202 total cpu time spent up to now is 9885.0 secs Computing kpt #: 203 total cpu time spent up to now is 9933.7 secs Computing kpt #: 204 total cpu time spent up to now is 9980.7 secs Computing kpt #: 205 total cpu time spent up to now is 10028.1 secs Computing kpt #: 206 total cpu time spent up to now is 10074.4 secs Computing kpt #: 207 total cpu time spent up to now is 10120.7 secs Computing kpt #: 208 total cpu time spent up to now is 10167.1 secs Computing kpt #: 209 total cpu time spent up to now is 10213.3 secs Computing kpt #: 210 total cpu time spent up to now is 10259.5 secs Computing kpt #: 211 total cpu time spent up to now is 10306.4 secs Computing kpt #: 212 total cpu time spent up to now is 10355.3 secs Computing kpt #: 213 total cpu time spent up to now is 10401.4 secs Computing kpt #: 214 total cpu time spent up to now is 10450.1 secs Computing kpt #: 215 total cpu time spent up to now is 10498.8 secs Computing kpt #: 216 total cpu time spent up to now is 10548.1 secs Computing kpt #: 217 total cpu time spent up to now is 10597.4 secs Computing kpt #: 218 total cpu time spent up to now is 10646.1 secs Computing kpt #: 219 total cpu time spent up to now is 10694.9 secs Computing kpt #: 220 total cpu time spent up to now is 10740.7 secs Computing kpt #: 221 total cpu time spent up to now is 10789.7 secs Computing kpt #: 222 total cpu time spent up to now is 10839.1 secs Computing kpt #: 223 total cpu time spent up to now is 10888.5 secs Computing kpt #: 224 total cpu time spent up to now is 10938.1 secs Computing kpt #: 225 total cpu time spent up to now is 10987.5 secs Computing kpt #: 226 total cpu time spent up to now is 11036.5 secs Computing kpt #: 227 total cpu time spent up to now is 11085.4 secs Computing kpt #: 228 total cpu time spent up to now is 11132.3 secs Computing kpt #: 229 total cpu time spent up to now is 11179.2 secs Computing kpt #: 230 total cpu time spent up to now is 11229.0 secs Computing kpt #: 231 total cpu time spent up to now is 11278.2 secs Computing kpt #: 232 total cpu time spent up to now is 11327.4 secs Computing kpt #: 233 total cpu time spent up to now is 11374.1 secs Computing kpt #: 234 total cpu time spent up to now is 11423.3 secs Computing kpt #: 235 total cpu time spent up to now is 11472.4 secs Computing kpt #: 236 total cpu time spent up to now is 11522.7 secs Computing kpt #: 237 total cpu time spent up to now is 11569.0 secs Computing kpt #: 238 total cpu time spent up to now is 11618.3 secs Computing kpt #: 239 total cpu time spent up to now is 11667.2 secs Computing kpt #: 240 total cpu time spent up to now is 11716.1 secs Computing kpt #: 241 total cpu time spent up to now is 11765.2 secs Computing kpt #: 242 total cpu time spent up to now is 11815.8 secs Computing kpt #: 243 total cpu time spent up to now is 11865.0 secs Computing kpt #: 244 total cpu time spent up to now is 11914.1 secs Computing kpt #: 245 total cpu time spent up to now is 11963.3 secs Computing kpt #: 246 total cpu time spent up to now is 12013.8 secs Computing kpt #: 247 total cpu time spent up to now is 12063.0 secs Computing kpt #: 248 total cpu time spent up to now is 12109.1 secs ethr = 5.21E-09, avg # of iterations = 41.0 total cpu time spent up to now is 12109.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 57991 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8604-236.8604-236.8589-236.8589-236.8556-236.8556-236.8534-236.8534 -189.7772-189.7772-189.7762-189.7762-189.7756-189.7756-189.7746-189.7746 -179.4428-179.4428-179.4425-179.4425-179.4414-179.4414-179.4408-179.4408 -89.2483 -89.2483 -89.2320 -89.2320 -89.2262 -89.2262 -89.2152 -89.2152 -61.1389 -61.1389 -61.1388 -61.1388 -61.1370 -61.1370 -61.1314 -61.1314 -51.1751 -51.1751 -51.1749 -51.1749 -51.1674 -51.1674 -51.1672 -51.1672 -50.9166 -50.9166 -50.9122 -50.9122 -50.9116 -50.9116 -50.9115 -50.9115 -44.3556 -44.3556 -44.3531 -44.3531 -44.3513 -44.3513 -44.3509 -44.3509 -39.5336 -39.5336 -39.5332 -39.5332 -39.5332 -39.5332 -39.5329 -39.5329 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 -39.1889 -39.1887 -39.1887 -38.4128 -38.4128 -38.4126 -38.4126 -38.4125 -38.4125 -38.4125 -38.4125 -34.7593 -34.7593 -34.7581 -34.7581 -34.7515 -34.7515 -34.7494 -34.7494 -30.1260 -30.1260 -30.1244 -30.1244 -30.1122 -30.1122 -30.1106 -30.1106 -28.7467 -28.7467 -28.7404 -28.7404 -28.7393 -28.7393 -28.7366 -28.7366 -26.7143 -26.7143 -26.7134 -26.7134 -26.7111 -26.7111 -26.7098 -26.7098 -22.3022 -22.3022 -22.3020 -22.3020 -22.2948 -22.2948 -22.2936 -22.2936 -11.9565 -11.9565 -11.9518 -11.9518 -11.9202 -11.9202 -11.9173 -11.9173 -4.8183 -4.8183 -4.8072 -4.8072 -4.5667 -4.5667 -4.5631 -4.5631 -2.0739 -2.0739 -2.0669 -2.0669 -2.0658 -2.0658 -2.0586 -2.0586 -0.9237 -0.9237 -0.9168 -0.9168 -0.9157 -0.9157 -0.9014 -0.9014 1.6151 1.6151 1.6281 1.6281 1.6379 1.6379 1.6664 1.6664 2.5599 2.5599 2.6085 2.6085 2.6532 2.6532 2.6846 2.6846 2.8003 2.8003 2.9490 2.9490 3.0597 3.0597 3.1439 3.1439 4.2390 4.2390 4.4369 4.4369 4.9044 4.9044 4.9632 4.9632 5.2492 5.2492 5.5061 5.5061 5.6056 5.6056 5.8866 5.8866 5.9680 5.9680 6.0874 6.0874 6.4919 6.4919 k = 0.0171 0.0179-0.0000 ( 57981 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8600-236.8600-236.8588-236.8588-236.8553-236.8553-236.8534-236.8534 -189.7762-189.7762-189.7759-189.7759-189.7753-189.7753-189.7745-189.7745 -179.4427-179.4427-179.4423-179.4423-179.4416-179.4416-179.4407-179.4407 -89.2460 -89.2460 -89.2330 -89.2330 -89.2237 -89.2237 -89.2147 -89.2147 -61.1382 -61.1382 -61.1379 -61.1379 -61.1344 -61.1344 -61.1314 -61.1314 -51.1742 -51.1742 -51.1735 -51.1735 -51.1685 -51.1685 -51.1674 -51.1674 -50.9160 -50.9160 -50.9119 -50.9119 -50.9115 -50.9115 -50.9113 -50.9113 -44.3551 -44.3551 -44.3526 -44.3526 -44.3512 -44.3512 -44.3509 -44.3509 -39.5336 -39.5336 -39.5332 -39.5332 -39.5332 -39.5332 -39.5329 -39.5329 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 -39.1889 -39.1887 -39.1887 -38.4128 -38.4128 -38.4126 -38.4126 -38.4125 -38.4125 -38.4125 -38.4125 -34.7593 -34.7593 -34.7581 -34.7581 -34.7511 -34.7511 -34.7493 -34.7493 -30.1258 -30.1258 -30.1244 -30.1244 -30.1119 -30.1119 -30.1104 -30.1104 -28.7458 -28.7458 -28.7402 -28.7402 -28.7389 -28.7389 -28.7358 -28.7358 -26.7142 -26.7142 -26.7133 -26.7133 -26.7109 -26.7109 -26.7099 -26.7099 -22.3022 -22.3022 -22.3018 -22.3018 -22.2946 -22.2946 -22.2937 -22.2937 -11.9546 -11.9546 -11.9513 -11.9513 -11.9197 -11.9197 -11.9167 -11.9167 -4.8180 -4.8180 -4.8074 -4.8074 -4.5664 -4.5664 -4.5629 -4.5629 -2.0737 -2.0737 -2.0668 -2.0668 -2.0657 -2.0657 -2.0587 -2.0587 -0.9236 -0.9236 -0.9166 -0.9166 -0.9156 -0.9156 -0.9015 -0.9015 1.6152 1.6152 1.6282 1.6282 1.6378 1.6378 1.6664 1.6664 2.5601 2.5601 2.6086 2.6086 2.6529 2.6529 2.6845 2.6845 2.8007 2.8007 2.9486 2.9486 3.0598 3.0598 3.1436 3.1436 4.2399 4.2399 4.4369 4.4369 4.9040 4.9040 4.9632 4.9632 5.2489 5.2489 5.5058 5.5058 5.6066 5.6066 5.8872 5.8872 5.9688 5.9688 6.0878 6.0878 6.4901 6.4901 k = 0.0342 0.0358-0.0000 ( 57999 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8603-236.8603-236.8589-236.8589-236.8555-236.8555-236.8548-236.8548 -189.7765-189.7765-189.7758-189.7758-189.7749-189.7749-189.7747-189.7747 -179.4429-179.4429-179.4425-179.4425-179.4418-179.4418-179.4410-179.4410 -89.2486 -89.2486 -89.2327 -89.2327 -89.2243 -89.2243 -89.2206 -89.2206 -61.1402 -61.1402 -61.1369 -61.1369 -61.1335 -61.1335 -61.1333 -61.1333 -51.1751 -51.1751 -51.1743 -51.1743 -51.1697 -51.1697 -51.1686 -51.1686 -50.9170 -50.9170 -50.9124 -50.9124 -50.9116 -50.9116 -50.9113 -50.9113 -44.3560 -44.3560 -44.3530 -44.3530 -44.3514 -44.3514 -44.3510 -44.3510 -39.5336 -39.5336 -39.5332 -39.5332 -39.5332 -39.5332 -39.5329 -39.5329 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 -39.1889 -39.1887 -39.1887 -38.4128 -38.4128 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k = 0.0513 0.0536-0.0000 ( 58045 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8607-236.8607-236.8591-236.8591-236.8558-236.8558-236.8550-236.8550 -189.7770-189.7770-189.7765-189.7765-189.7759-189.7759-189.7757-189.7757 -179.4431-179.4431-179.4428-179.4428-179.4422-179.4422-179.4415-179.4415 -89.2532 -89.2532 -89.2344 -89.2344 -89.2254 -89.2254 -89.2229 -89.2229 -61.1439 -61.1439 -61.1403 -61.1403 -61.1363 -61.1363 -61.1361 -61.1361 -51.1769 -51.1769 -51.1750 -51.1750 -51.1714 -51.1714 -51.1709 -51.1709 -50.9186 -50.9186 -50.9132 -50.9132 -50.9121 -50.9121 -50.9119 -50.9119 -44.3574 -44.3574 -44.3538 -44.3538 -44.3521 -44.3521 -44.3514 -44.3514 -39.5336 -39.5336 -39.5333 -39.5333 -39.5332 -39.5332 -39.5329 -39.5329 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 -39.1889 -39.1887 -39.1887 -38.4128 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6.4753 6.4753 k = 0.0684 0.0715-0.0000 ( 58053 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8609-236.8609-236.8584-236.8584-236.8562-236.8562-236.8557-236.8557 -189.7773-189.7773-189.7766-189.7766-189.7761-189.7761-189.7755-189.7755 -179.4433-179.4433-179.4428-179.4428-179.4426-179.4426-179.4416-179.4416 -89.2559 -89.2559 -89.2320 -89.2320 -89.2272 -89.2272 -89.2261 -89.2261 -61.1434 -61.1434 -61.1409 -61.1409 -61.1378 -61.1378 -61.1366 -61.1366 -51.1757 -51.1757 -51.1747 -51.1747 -51.1732 -51.1732 -51.1719 -51.1719 -50.9192 -50.9192 -50.9142 -50.9142 -50.9123 -50.9123 -50.9119 -50.9119 -44.3580 -44.3580 -44.3541 -44.3541 -44.3524 -44.3524 -44.3518 -44.3518 -39.5336 -39.5336 -39.5333 -39.5333 -39.5332 -39.5332 -39.5329 -39.5329 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 -39.1889 -39.1887 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6.0947 6.0947 6.4642 6.4642 k = 0.0855 0.0894-0.0000 ( 58061 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8613-236.8613-236.8587-236.8587-236.8563-236.8563-236.8557-236.8557 -189.7773-189.7773-189.7764-189.7764-189.7759-189.7759-189.7757-189.7757 -179.4433-179.4433-179.4427-179.4427-179.4426-179.4426-179.4415-179.4415 -89.2556 -89.2556 -89.2338 -89.2338 -89.2288 -89.2288 -89.2257 -89.2257 -61.1451 -61.1451 -61.1402 -61.1402 -61.1380 -61.1380 -61.1376 -61.1376 -51.1764 -51.1764 -51.1748 -51.1748 -51.1743 -51.1743 -51.1715 -51.1715 -50.9190 -50.9190 -50.9136 -50.9136 -50.9130 -50.9130 -50.9124 -50.9124 -44.3579 -44.3579 -44.3541 -44.3541 -44.3526 -44.3526 -44.3523 -44.3523 -39.5335 -39.5335 -39.5333 -39.5333 -39.5331 -39.5331 -39.5329 -39.5329 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 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5.9009 5.9865 5.9865 6.0994 6.0994 6.4510 6.4510 k = 0.1025 0.1073-0.0000 ( 58063 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8606-236.8606-236.8589-236.8589-236.8560-236.8560-236.8556-236.8556 -189.7769-189.7769-189.7763-189.7763-189.7761-189.7761-189.7760-189.7760 -179.4432-179.4432-179.4427-179.4427-179.4426-179.4426-179.4417-179.4417 -89.2534 -89.2534 -89.2353 -89.2353 -89.2284 -89.2284 -89.2253 -89.2253 -61.1443 -61.1443 -61.1407 -61.1407 -61.1385 -61.1385 -61.1383 -61.1383 -51.1756 -51.1756 -51.1749 -51.1749 -51.1740 -51.1740 -51.1724 -51.1724 -50.9185 -50.9185 -50.9137 -50.9137 -50.9133 -50.9133 -50.9129 -50.9129 -44.3575 -44.3575 -44.3543 -44.3543 -44.3528 -44.3528 -44.3525 -44.3525 -39.5335 -39.5335 -39.5333 -39.5333 -39.5331 -39.5331 -39.5329 -39.5329 -39.1897 -39.1897 -39.1896 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5.6239 5.9069 5.9069 5.9945 5.9945 6.1059 6.1059 6.4371 6.4371 k = 0.1196 0.1251-0.0000 ( 58083 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8605-236.8605-236.8590-236.8590-236.8564-236.8564-236.8557-236.8557 -189.7772-189.7772-189.7771-189.7771-189.7761-189.7761-189.7761-189.7761 -179.4432-179.4432-179.4429-179.4429-179.4428-179.4428-179.4418-179.4418 -89.2527 -89.2527 -89.2366 -89.2366 -89.2301 -89.2301 -89.2257 -89.2257 -61.1441 -61.1441 -61.1437 -61.1437 -61.1395 -61.1395 -61.1392 -61.1392 -51.1768 -51.1768 -51.1751 -51.1751 -51.1749 -51.1749 -51.1731 -51.1731 -50.9184 -50.9184 -50.9144 -50.9144 -50.9135 -50.9135 -50.9133 -50.9133 -44.3576 -44.3576 -44.3545 -44.3545 -44.3533 -44.3533 -44.3528 -44.3528 -39.5335 -39.5335 -39.5333 -39.5333 -39.5331 -39.5331 -39.5329 -39.5329 -39.1897 -39.1897 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5.5008 5.6267 5.6267 5.9132 5.9132 6.0033 6.0033 6.1143 6.1143 6.4228 6.4228 k = 0.1367 0.1430-0.0000 ( 58093 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8599-236.8599-236.8595-236.8595-236.8564-236.8564-236.8552-236.8552 -189.7774-189.7774-189.7772-189.7772-189.7769-189.7769-189.7764-189.7764 -179.4432-179.4432-179.4429-179.4429-179.4429-179.4429-179.4418-179.4418 -89.2483 -89.2483 -89.2400 -89.2400 -89.2324 -89.2324 -89.2228 -89.2228 -61.1447 -61.1447 -61.1436 -61.1436 -61.1418 -61.1418 -61.1401 -61.1401 -51.1767 -51.1767 -51.1755 -51.1755 -51.1753 -51.1753 -51.1731 -51.1731 -50.9177 -50.9177 -50.9147 -50.9147 -50.9144 -50.9144 -50.9131 -50.9131 -44.3570 -44.3570 -44.3546 -44.3546 -44.3538 -44.3538 -44.3526 -44.3526 -39.5335 -39.5335 -39.5333 -39.5333 -39.5331 -39.5331 -39.5330 -39.5330 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5.2316 5.5006 5.5006 5.6292 5.6292 5.9195 5.9195 6.0129 6.0129 6.1252 6.1252 6.4084 6.4084 k = 0.1538 0.1609-0.0000 ( 58097 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8603-236.8603-236.8593-236.8593-236.8558-236.8558-236.8551-236.8551 -189.7776-189.7776-189.7773-189.7773-189.7770-189.7770-189.7768-189.7768 -179.4432-179.4432-179.4429-179.4429-179.4428-179.4428-179.4418-179.4418 -89.2492 -89.2492 -89.2397 -89.2397 -89.2304 -89.2304 -89.2221 -89.2221 -61.1444 -61.1444 -61.1436 -61.1436 -61.1422 -61.1422 -61.1419 -61.1419 -51.1765 -51.1765 -51.1755 -51.1755 -51.1752 -51.1752 -51.1735 -51.1735 -50.9176 -50.9176 -50.9148 -50.9148 -50.9144 -50.9144 -50.9127 -50.9127 -44.3568 -44.3568 -44.3547 -44.3547 -44.3538 -44.3538 -44.3523 -44.3523 -39.5335 -39.5335 -39.5334 -39.5334 -39.5331 -39.5331 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4.9544 4.9544 5.2291 5.2291 5.4997 5.4997 5.6318 5.6318 5.9254 5.9254 6.0225 6.0225 6.1386 6.1386 6.3946 6.3946 k = 0.1709 0.1788-0.0000 ( 58081 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8599-236.8599-236.8589-236.8589-236.8551-236.8551-236.8549-236.8549 -189.7775-189.7775-189.7771-189.7771-189.7770-189.7770-189.7762-189.7762 -179.4433-179.4433-179.4428-179.4428-179.4427-179.4427-179.4416-179.4416 -89.2472 -89.2472 -89.2393 -89.2393 -89.2268 -89.2268 -89.2224 -89.2224 -61.1441 -61.1441 -61.1422 -61.1422 -61.1414 -61.1414 -61.1405 -61.1405 -51.1762 -51.1762 -51.1751 -51.1751 -51.1740 -51.1740 -51.1727 -51.1727 -50.9173 -50.9173 -50.9152 -50.9152 -50.9138 -50.9138 -50.9123 -50.9123 -44.3564 -44.3564 -44.3547 -44.3547 -44.3533 -44.3533 -44.3520 -44.3520 -39.5335 -39.5335 -39.5334 -39.5334 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4.8618 4.8618 4.9510 4.9510 5.2275 5.2275 5.4975 5.4975 5.6351 5.6351 5.9307 5.9307 6.0320 6.0320 6.1550 6.1550 6.3818 6.3818 k = 0.1880 0.1966-0.0000 ( 58083 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8600-236.8600-236.8593-236.8593-236.8552-236.8552-236.8551-236.8551 -189.7776-189.7776-189.7772-189.7772-189.7771-189.7771-189.7767-189.7767 -179.4431-179.4431-179.4428-179.4428-179.4426-179.4426-179.4417-179.4417 -89.2472 -89.2472 -89.2404 -89.2404 -89.2280 -89.2280 -89.2224 -89.2224 -61.1438 -61.1438 -61.1434 -61.1434 -61.1425 -61.1425 -61.1411 -61.1411 -51.1761 -51.1761 -51.1745 -51.1745 -51.1741 -51.1741 -51.1728 -51.1728 -50.9173 -50.9173 -50.9154 -50.9154 -50.9140 -50.9140 -50.9123 -50.9123 -44.3567 -44.3567 -44.3548 -44.3548 -44.3534 -44.3534 -44.3521 -44.3521 -39.5335 -39.5335 -39.5334 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4.4208 4.4208 4.8546 4.8546 4.9465 4.9465 5.2269 5.2269 5.4932 5.4932 5.6392 5.6392 5.9350 5.9350 6.0409 6.0409 6.1738 6.1738 6.3696 6.3696 k = 0.2051 0.2145-0.0000 ( 58111 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8601-236.8601-236.8596-236.8596-236.8558-236.8558-236.8552-236.8552 -189.7780-189.7780-189.7773-189.7773-189.7770-189.7770-189.7766-189.7766 -179.4432-179.4432-179.4431-179.4431-179.4429-179.4429-179.4420-179.4420 -89.2473 -89.2473 -89.2450 -89.2450 -89.2313 -89.2313 -89.2211 -89.2211 -61.1455 -61.1455 -61.1451 -61.1451 -61.1426 -61.1426 -61.1420 -61.1420 -51.1774 -51.1774 -51.1761 -51.1761 -51.1750 -51.1750 -51.1744 -51.1744 -50.9172 -50.9172 -50.9168 -50.9168 -50.9149 -50.9149 -50.9121 -50.9121 -44.3570 -44.3570 -44.3559 -44.3559 -44.3541 -44.3541 -44.3520 -44.3520 -39.5335 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4.3514 4.3514 4.4185 4.4185 4.8473 4.8473 4.9410 4.9410 5.2275 5.2275 5.4868 5.4868 5.6446 5.6446 5.9385 5.9385 6.0488 6.0488 6.1946 6.1946 6.3584 6.3584 k = 0.2222 0.2324-0.0000 ( 58109 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8596-236.8596-236.8594-236.8594-236.8568-236.8568-236.8556-236.8556 -189.7784-189.7784-189.7773-189.7773-189.7769-189.7769-189.7767-189.7767 -179.4432-179.4432-179.4431-179.4431-179.4430-179.4430-179.4420-179.4420 -89.2448 -89.2448 -89.2442 -89.2442 -89.2360 -89.2360 -89.2220 -89.2220 -61.1472 -61.1472 -61.1456 -61.1456 -61.1436 -61.1436 -61.1397 -61.1397 -51.1772 -51.1772 -51.1761 -51.1761 -51.1751 -51.1751 -51.1738 -51.1738 -50.9170 -50.9170 -50.9165 -50.9165 -50.9156 -50.9156 -50.9120 -50.9120 -44.3569 -44.3569 -44.3559 -44.3559 -44.3545 -44.3545 -44.3520 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3.0551 3.1130 3.1130 4.3674 4.3674 4.4167 4.4167 4.8398 4.8398 4.9346 4.9346 5.2294 5.2294 5.4783 5.4783 5.6512 5.6512 5.9412 5.9412 6.0559 6.0559 6.2165 6.2165 6.3484 6.3484 k = 0.2393 0.2503-0.0000 ( 58117 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8601-236.8601-236.8599-236.8599-236.8562-236.8562-236.8559-236.8559 -189.7785-189.7785-189.7773-189.7773-189.7770-189.7770-189.7768-189.7768 -179.4434-179.4434-179.4433-179.4433-179.4430-179.4430-179.4421-179.4421 -89.2483 -89.2483 -89.2452 -89.2452 -89.2337 -89.2337 -89.2254 -89.2254 -61.1481 -61.1481 -61.1444 -61.1444 -61.1438 -61.1438 -61.1413 -61.1413 -51.1781 -51.1781 -51.1763 -51.1763 -51.1751 -51.1751 -51.1743 -51.1743 -50.9179 -50.9179 -50.9168 -50.9168 -50.9155 -50.9155 -50.9126 -50.9126 -44.3576 -44.3576 -44.3560 -44.3560 -44.3547 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2.8915 3.0520 3.0520 3.1109 3.1109 4.3832 4.3832 4.4168 4.4168 4.8320 4.8320 4.9271 4.9271 5.2326 5.2326 5.4681 5.4681 5.6593 5.6593 5.9433 5.9433 6.0618 6.0618 6.2378 6.2378 6.3401 6.3401 k = 0.2564 0.2681-0.0000 ( 58117 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8602-236.8602-236.8595-236.8595-236.8566-236.8566-236.8559-236.8559 -189.7787-189.7787-189.7775-189.7775-189.7767-189.7767-189.7764-189.7764 -179.4437-179.4437-179.4434-179.4434-179.4429-179.4429-179.4424-179.4424 -89.2497 -89.2497 -89.2433 -89.2433 -89.2323 -89.2323 -89.2283 -89.2283 -61.1485 -61.1485 -61.1458 -61.1458 -61.1419 -61.1419 -61.1406 -61.1406 -51.1781 -51.1781 -51.1764 -51.1764 -51.1754 -51.1754 -51.1741 -51.1741 -50.9183 -50.9183 -50.9167 -50.9167 -50.9150 -50.9150 -50.9132 -50.9132 -44.3578 -44.3578 -44.3560 -44.3560 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2.8313 2.8896 2.8896 3.0485 3.0485 3.1091 3.1091 4.3965 4.3965 4.4196 4.4196 4.8242 4.8242 4.9193 4.9193 5.2369 5.2369 5.4563 5.4563 5.6682 5.6682 5.9447 5.9447 6.0666 6.0666 6.2573 6.2573 6.3339 6.3339 k = 0.2735 0.2860-0.0000 ( 58097 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8600-236.8600-236.8597-236.8597-236.8556-236.8556-236.8554-236.8554 -189.7789-189.7789-189.7777-189.7777-189.7765-189.7765-189.7759-189.7759 -179.4433-179.4433-179.4431-179.4431-179.4426-179.4426-179.4422-179.4422 -89.2474 -89.2474 -89.2450 -89.2450 -89.2286 -89.2286 -89.2226 -89.2226 -61.1493 -61.1493 -61.1455 -61.1455 -61.1407 -61.1407 -61.1390 -61.1390 -51.1779 -51.1779 -51.1753 -51.1753 -51.1735 -51.1735 -51.1730 -51.1730 -50.9176 -50.9176 -50.9167 -50.9167 -50.9142 -50.9142 -50.9120 -50.9120 -44.3569 -44.3569 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2.6575 2.8285 2.8285 2.8893 2.8893 3.0446 3.0446 3.1078 3.1078 4.4032 4.4032 4.4305 4.4305 4.8164 4.8164 4.9109 4.9109 5.2423 5.2423 5.4433 5.4433 5.6778 5.6778 5.9458 5.9458 6.0703 6.0703 6.2725 6.2725 6.3308 6.3308 k = 0.2906 0.3039-0.0000 ( 58105 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8600-236.8600-236.8599-236.8599-236.8562-236.8562-236.8559-236.8559 -189.7788-189.7788-189.7779-189.7779-189.7763-189.7763-189.7759-189.7759 -179.4435-179.4435-179.4433-179.4433-179.4428-179.4428-179.4423-179.4423 -89.2475 -89.2475 -89.2465 -89.2465 -89.2321 -89.2321 -89.2252 -89.2252 -61.1475 -61.1475 -61.1468 -61.1468 -61.1413 -61.1413 -61.1397 -61.1397 -51.1775 -51.1775 -51.1757 -51.1757 -51.1747 -51.1747 -51.1738 -51.1738 -50.9175 -50.9175 -50.9171 -50.9171 -50.9149 -50.9149 -50.9127 -50.9127 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2.6371 2.6371 2.6574 2.6574 2.8241 2.8241 2.8902 2.8902 3.0404 3.0404 3.1066 3.1066 4.4043 4.4043 4.4463 4.4463 4.8080 4.8080 4.9020 4.9020 5.2482 5.2482 5.4292 5.4292 5.6878 5.6878 5.9463 5.9463 6.0727 6.0727 6.2813 6.2813 6.3309 6.3309 k = 0.3076 0.3218-0.0000 ( 58115 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8607-236.8607-236.8600-236.8600-236.8564-236.8564-236.8559-236.8559 -189.7785-189.7785-189.7781-189.7781-189.7766-189.7766-189.7757-189.7757 -179.4437-179.4437-179.4435-179.4435-179.4428-179.4428-179.4422-179.4422 -89.2498 -89.2498 -89.2478 -89.2478 -89.2328 -89.2328 -89.2249 -89.2249 -61.1482 -61.1482 -61.1465 -61.1465 -61.1415 -61.1415 -61.1405 -61.1405 -51.1791 -51.1791 -51.1761 -51.1761 -51.1745 -51.1745 -51.1741 -51.1741 -50.9178 -50.9178 -50.9175 -50.9175 -50.9148 -50.9148 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2.6121 2.6121 2.6371 2.6371 2.6587 2.6587 2.8189 2.8189 2.8920 2.8920 3.0358 3.0358 3.1056 3.1056 4.4044 4.4044 4.4643 4.4643 4.7993 4.7993 4.8928 4.8928 5.2548 5.2548 5.4147 5.4147 5.6980 5.6980 5.9467 5.9467 6.0740 6.0740 6.2844 6.2844 6.3336 6.3336 k = 0.3247 0.3396-0.0000 ( 58115 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8606-236.8606-236.8599-236.8599-236.8565-236.8565-236.8559-236.8559 -189.7788-189.7788-189.7780-189.7780-189.7763-189.7763-189.7760-189.7760 -179.4438-179.4438-179.4435-179.4435-179.4428-179.4428-179.4421-179.4421 -89.2501 -89.2501 -89.2459 -89.2459 -89.2333 -89.2333 -89.2252 -89.2252 -61.1478 -61.1478 -61.1474 -61.1474 -61.1417 -61.1417 -61.1400 -61.1400 -51.1793 -51.1793 -51.1761 -51.1761 -51.1749 -51.1749 -51.1735 -51.1735 -50.9177 -50.9177 -50.9170 -50.9170 -50.9150 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2.5781 2.5781 2.6116 2.6116 2.6366 2.6366 2.6612 2.6612 2.8131 2.8131 2.8944 2.8944 3.0312 3.0312 3.1049 3.1049 4.4045 4.4045 4.4827 4.4827 4.7903 4.7903 4.8838 4.8838 5.2617 5.2617 5.4001 5.4001 5.7082 5.7082 5.9470 5.9470 6.0742 6.0742 6.2843 6.2843 6.3363 6.3363 k = 0.3418 0.3575-0.0000 ( 58111 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8606-236.8606-236.8600-236.8600-236.8565-236.8565-236.8562-236.8562 -189.7785-189.7785-189.7780-189.7780-189.7765-189.7765-189.7762-189.7762 -179.4437-179.4437-179.4433-179.4433-179.4427-179.4427-179.4420-179.4420 -89.2519 -89.2519 -89.2463 -89.2463 -89.2305 -89.2305 -89.2280 -89.2280 -61.1482 -61.1482 -61.1473 -61.1473 -61.1414 -61.1414 -61.1408 -61.1408 -51.1786 -51.1786 -51.1756 -51.1756 -51.1749 -51.1749 -51.1737 -51.1737 -50.9182 -50.9182 -50.9170 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1.6562 1.6562 2.5774 2.5774 2.6108 2.6108 2.6361 2.6361 2.6645 2.6645 2.8070 2.8070 2.8972 2.8972 3.0267 3.0267 3.1042 3.1042 4.4046 4.4046 4.5012 4.5012 4.7808 4.7808 4.8750 4.8750 5.2687 5.2687 5.3857 5.3857 5.7182 5.7182 5.9471 5.9471 6.0734 6.0734 6.2830 6.2830 6.3379 6.3379 k = 0.3589 0.3754-0.0000 ( 58115 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8601-236.8601-236.8594-236.8594-236.8567-236.8567-236.8563-236.8563 -189.7783-189.7783-189.7777-189.7777-189.7768-189.7768-189.7760-189.7760 -179.4437-179.4437-179.4433-179.4433-179.4425-179.4425-179.4421-179.4421 -89.2491 -89.2491 -89.2444 -89.2444 -89.2325 -89.2325 -89.2293 -89.2293 -61.1508 -61.1508 -61.1481 -61.1481 -61.1412 -61.1412 -61.1386 -61.1386 -51.1792 -51.1792 -51.1757 -51.1757 -51.1744 -51.1744 -51.1741 -51.1741 -50.9179 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1.6254 1.6431 1.6431 1.6564 1.6564 2.5766 2.5766 2.6098 2.6098 2.6356 2.6356 2.6682 2.6682 2.8008 2.8008 2.9000 2.9000 3.0222 3.0222 3.1036 3.1036 4.4052 4.4052 4.5197 4.5197 4.7712 4.7712 4.8667 4.8667 5.2756 5.2756 5.3719 5.3719 5.7279 5.7279 5.9474 5.9474 6.0717 6.0717 6.2817 6.2817 6.3388 6.3388 k = 0.3760 0.3933-0.0000 ( 58121 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8601-236.8601-236.8597-236.8597-236.8568-236.8568-236.8562-236.8562 -189.7782-189.7782-189.7774-189.7774-189.7771-189.7771-189.7761-189.7761 -179.4436-179.4436-179.4434-179.4434-179.4428-179.4428-179.4421-179.4421 -89.2474 -89.2474 -89.2466 -89.2466 -89.2320 -89.2320 -89.2299 -89.2299 -61.1509 -61.1509 -61.1477 -61.1477 -61.1415 -61.1415 -61.1392 -61.1392 -51.1795 -51.1795 -51.1762 -51.1762 -51.1753 -51.1753 -51.1736 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1.6162 1.6254 1.6254 1.6426 1.6426 1.6567 1.6567 2.5760 2.5760 2.6084 2.6084 2.6354 2.6354 2.6722 2.6722 2.7947 2.7947 2.9027 2.9027 3.0180 3.0180 3.1030 3.1030 4.4059 4.4059 4.5379 4.5379 4.7609 4.7609 4.8588 4.8588 5.2821 5.2821 5.3589 5.3589 5.7370 5.7370 5.9477 5.9477 6.0693 6.0693 6.2805 6.2805 6.3385 6.3385 k = 0.3931 0.4111-0.0000 ( 58139 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8610-236.8610-236.8603-236.8603-236.8571-236.8571-236.8567-236.8567 -189.7780-189.7780-189.7774-189.7774-189.7769-189.7769-189.7761-189.7761 -179.4442-179.4442-179.4435-179.4435-179.4432-179.4432-179.4422-179.4422 -89.2515 -89.2515 -89.2488 -89.2488 -89.2353 -89.2353 -89.2318 -89.2318 -61.1504 -61.1504 -61.1468 -61.1468 -61.1424 -61.1424 -61.1408 -61.1408 -51.1808 -51.1808 -51.1774 -51.1774 -51.1757 -51.1757 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-0.9227 -0.9227 -0.9167 -0.9167 -0.9138 -0.9138 -0.9018 -0.9018 1.6158 1.6158 1.6255 1.6255 1.6404 1.6404 1.6583 1.6583 2.5743 2.5743 2.6011 2.6011 2.6365 2.6365 2.6899 2.6899 2.7711 2.7711 2.9128 2.9128 3.0034 3.0034 3.1012 3.1012 4.4102 4.4102 4.6208 4.6208 4.7060 4.7060 4.8311 4.8311 5.2993 5.2993 5.3200 5.3200 5.7683 5.7683 5.9503 5.9503 6.0553 6.0553 6.2796 6.2796 6.3338 6.3338 k = 0.4786 0.5005-0.0000 ( 58136 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8614-236.8614-236.8578-236.8578-236.8565-236.8565-236.8561-236.8561 -189.7781-189.7781-189.7775-189.7775-189.7770-189.7770-189.7766-189.7766 -179.4442-179.4442-179.4434-179.4434-179.4431-179.4431-179.4421-179.4421 -89.2519 -89.2519 -89.2374 -89.2374 -89.2318 -89.2318 -89.2303 -89.2303 -61.1523 -61.1523 -61.1489 -61.1489 -61.1403 -61.1403 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-2.0587 -2.0587 -0.9227 -0.9227 -0.9166 -0.9166 -0.9138 -0.9138 -0.9017 -0.9017 1.6157 1.6157 1.6255 1.6255 1.6403 1.6403 1.6585 1.6585 2.5742 2.5742 2.6004 2.6004 2.6367 2.6367 2.6917 2.6917 2.7689 2.7689 2.9136 2.9136 3.0023 3.0023 3.1011 3.1011 4.4107 4.4107 4.6327 4.6327 4.6966 4.6966 4.8288 4.8288 5.2985 5.2985 5.3190 5.3190 5.7709 5.7709 5.9507 5.9507 6.0538 6.0538 6.2799 6.2799 6.3334 6.3334 k = 0.4786 0.5005-0.0000 ( 58136 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8614-236.8614-236.8578-236.8578-236.8565-236.8565-236.8561-236.8561 -189.7781-189.7781-189.7775-189.7775-189.7770-189.7770-189.7766-189.7766 -179.4442-179.4442-179.4434-179.4434-179.4431-179.4431-179.4421-179.4421 -89.2519 -89.2519 -89.2374 -89.2374 -89.2318 -89.2318 -89.2303 -89.2303 -61.1523 -61.1523 -61.1489 -61.1489 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-2.0671 -2.0671 -2.0587 -2.0587 -0.9227 -0.9227 -0.9166 -0.9166 -0.9138 -0.9138 -0.9017 -0.9017 1.6157 1.6157 1.6255 1.6255 1.6403 1.6403 1.6585 1.6585 2.5742 2.5742 2.6004 2.6004 2.6367 2.6367 2.6917 2.6917 2.7689 2.7689 2.9136 2.9136 3.0023 3.0023 3.1011 3.1011 4.4107 4.4107 4.6327 4.6327 4.6966 4.6966 4.8288 4.8288 5.2985 5.2985 5.3190 5.3190 5.7709 5.7709 5.9507 5.9507 6.0538 6.0538 6.2799 6.2799 6.3334 6.3334 k = 0.4546 0.5005-0.0000 ( 58132 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8615-236.8615-236.8578-236.8578-236.8566-236.8566-236.8562-236.8562 -189.7778-189.7778-189.7771-189.7771-189.7769-189.7769-189.7768-189.7768 -179.4441-179.4441-179.4432-179.4432-179.4432-179.4432-179.4422-179.4422 -89.2528 -89.2528 -89.2384 -89.2384 -89.2323 -89.2323 -89.2301 -89.2301 -61.1512 -61.1512 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************************************************************************ -236.8609-236.8609-236.8594-236.8594-236.8561-236.8561-236.8554-236.8554 -189.7785-189.7785-189.7775-189.7775-189.7769-189.7769-189.7759-189.7759 -179.4430-179.4430-179.4426-179.4426-179.4423-179.4423-179.4421-179.4421 -89.2520 -89.2520 -89.2446 -89.2446 -89.2290 -89.2290 -89.2247 -89.2247 -61.1471 -61.1471 -61.1462 -61.1462 -61.1424 -61.1424 -61.1409 -61.1409 -51.1785 -51.1785 -51.1768 -51.1768 -51.1740 -51.1740 -51.1722 -51.1722 -50.9181 -50.9181 -50.9170 -50.9170 -50.9138 -50.9138 -50.9132 -50.9132 -44.3576 -44.3576 -44.3566 -44.3566 -44.3538 -44.3538 -44.3529 -44.3529 -39.5335 -39.5335 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 -39.1889 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4126 -38.4126 -38.4125 -38.4125 -34.7620 -34.7620 -34.7615 -34.7615 -34.7518 -34.7518 -34.7514 -34.7514 -30.1281 -30.1281 -30.1275 -30.1275 -30.1133 -30.1133 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************************************************************************ ************************************************************************ -236.8606-236.8606-236.8596-236.8596-236.8560-236.8560-236.8554-236.8554 -189.7783-189.7783-189.7775-189.7775-189.7766-189.7766-189.7759-189.7759 -179.4429-179.4429-179.4425-179.4425-179.4422-179.4422-179.4420-179.4420 -89.2516 -89.2516 -89.2440 -89.2440 -89.2295 -89.2295 -89.2241 -89.2241 -61.1443 -61.1443 -61.1442 -61.1442 -61.1438 -61.1438 -61.1424 -61.1424 -51.1778 -51.1778 -51.1768 -51.1768 -51.1737 -51.1737 -51.1719 -51.1719 -50.9178 -50.9178 -50.9167 -50.9167 -50.9142 -50.9142 -50.9129 -50.9129 -44.3575 -44.3575 -44.3562 -44.3562 -44.3538 -44.3538 -44.3529 -44.3529 -39.5335 -39.5335 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 -39.1889 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4126 -38.4126 -38.4125 -38.4125 -34.7613 -34.7613 -34.7611 -34.7611 -34.7520 -34.7520 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************************************************************************ ************************************************************************ ************************************************************************ -236.8608-236.8608-236.8597-236.8597-236.8560-236.8560-236.8554-236.8554 -189.7782-189.7782-189.7774-189.7774-189.7766-189.7766-189.7762-189.7762 -179.4430-179.4430-179.4428-179.4428-179.4421-179.4421-179.4418-179.4418 -89.2525 -89.2525 -89.2462 -89.2462 -89.2277 -89.2277 -89.2243 -89.2243 -61.1449 -61.1449 -61.1443 -61.1443 -61.1428 -61.1428 -61.1425 -61.1425 -51.1784 -51.1784 -51.1759 -51.1759 -51.1738 -51.1738 -51.1720 -51.1720 -50.9180 -50.9180 -50.9170 -50.9170 -50.9135 -50.9135 -50.9130 -50.9130 -44.3576 -44.3576 -44.3566 -44.3566 -44.3536 -44.3536 -44.3527 -44.3527 -39.5335 -39.5335 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4126 -38.4126 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PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8607-236.8607-236.8594-236.8594-236.8559-236.8559-236.8550-236.8550 -189.7781-189.7781-189.7774-189.7774-189.7769-189.7769-189.7764-189.7764 -179.4430-179.4430-179.4427-179.4427-179.4420-179.4420-179.4417-179.4417 -89.2517 -89.2517 -89.2448 -89.2448 -89.2272 -89.2272 -89.2231 -89.2231 -61.1452 -61.1452 -61.1441 -61.1441 -61.1429 -61.1429 -61.1425 -61.1425 -51.1778 -51.1778 -51.1755 -51.1755 -51.1729 -51.1729 -51.1723 -51.1723 -50.9178 -50.9178 -50.9168 -50.9168 -50.9133 -50.9133 -50.9130 -50.9130 -44.3573 -44.3573 -44.3564 -44.3564 -44.3535 -44.3535 -44.3524 -44.3524 -39.5335 -39.5335 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 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0.5005-0.0000 ( 58069 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8598-236.8598-236.8591-236.8591-236.8554-236.8554-236.8549-236.8549 -189.7775-189.7775-189.7771-189.7771-189.7766-189.7766-189.7762-189.7762 -179.4425-179.4425-179.4425-179.4425-179.4416-179.4416-179.4413-179.4413 -89.2479 -89.2479 -89.2429 -89.2429 -89.2251 -89.2251 -89.2219 -89.2219 -61.1440 -61.1440 -61.1424 -61.1424 -61.1413 -61.1413 -61.1411 -61.1411 -51.1755 -51.1755 -51.1745 -51.1745 -51.1725 -51.1725 -51.1705 -51.1705 -50.9169 -50.9169 -50.9162 -50.9162 -50.9129 -50.9129 -50.9123 -50.9123 -44.3566 -44.3566 -44.3557 -44.3557 -44.3529 -44.3529 -44.3521 -44.3521 -39.5335 -39.5335 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 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k = 0.0957 0.5005-0.0000 ( 58068 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8598-236.8598-236.8596-236.8596-236.8550-236.8550-236.8546-236.8546 -189.7778-189.7778-189.7772-189.7772-189.7765-189.7765-189.7764-189.7764 -179.4428-179.4428-179.4425-179.4425-179.4416-179.4416-179.4413-179.4413 -89.2479 -89.2479 -89.2456 -89.2456 -89.2224 -89.2224 -89.2208 -89.2208 -61.1439 -61.1439 -61.1438 -61.1438 -61.1414 -61.1414 -61.1411 -61.1411 -51.1767 -51.1767 -51.1744 -51.1744 -51.1711 -51.1711 -51.1708 -51.1708 -50.9171 -50.9171 -50.9166 -50.9166 -50.9124 -50.9124 -50.9121 -50.9121 -44.3567 -44.3567 -44.3561 -44.3561 -44.3524 -44.3524 -44.3517 -44.3517 -39.5335 -39.5335 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 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6.3634 6.3634 k = 0.0718 0.5005-0.0000 ( 58070 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8601-236.8601-236.8594-236.8594-236.8554-236.8554-236.8550-236.8550 -189.7774-189.7774-189.7769-189.7769-189.7767-189.7767-189.7764-189.7764 -179.4426-179.4426-179.4425-179.4425-179.4419-179.4419-179.4416-179.4416 -89.2498 -89.2498 -89.2439 -89.2439 -89.2242 -89.2242 -89.2220 -89.2220 -61.1434 -61.1434 -61.1429 -61.1429 -61.1415 -61.1415 -61.1403 -61.1403 -51.1766 -51.1766 -51.1760 -51.1760 -51.1711 -51.1711 -51.1704 -51.1704 -50.9175 -50.9175 -50.9163 -50.9163 -50.9129 -50.9129 -50.9122 -50.9122 -44.3570 -44.3570 -44.3560 -44.3560 -44.3527 -44.3527 -44.3519 -44.3519 -39.5335 -39.5335 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1888 -39.1888 -39.1888 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6.2367 6.2367 6.3697 6.3697 k = 0.0479 0.5005-0.0000 ( 58065 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8600-236.8600-236.8598-236.8598-236.8554-236.8554-236.8550-236.8550 -189.7770-189.7770-189.7767-189.7767-189.7766-189.7766-189.7763-189.7763 -179.4424-179.4424-179.4423-179.4423-179.4418-179.4418-179.4415-179.4415 -89.2493 -89.2493 -89.2454 -89.2454 -89.2227 -89.2227 -89.2221 -89.2221 -61.1428 -61.1428 -61.1426 -61.1426 -61.1402 -61.1402 -61.1395 -61.1395 -51.1768 -51.1768 -51.1760 -51.1760 -51.1705 -51.1705 -51.1698 -51.1698 -50.9174 -50.9174 -50.9164 -50.9164 -50.9124 -50.9124 -50.9120 -50.9120 -44.3570 -44.3570 -44.3561 -44.3561 -44.3525 -44.3525 -44.3517 -44.3517 -39.5335 -39.5335 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 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5.8996 6.1893 6.1893 6.2264 6.2264 6.3768 6.3768 k = 0.0239 0.5005-0.0000 ( 58054 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8598-236.8598-236.8592-236.8592-236.8552-236.8552-236.8550-236.8550 -189.7770-189.7770-189.7769-189.7769-189.7763-189.7763-189.7762-189.7762 -179.4424-179.4424-179.4423-179.4423-179.4417-179.4417-179.4413-179.4413 -89.2475 -89.2475 -89.2441 -89.2441 -89.2232 -89.2232 -89.2214 -89.2214 -61.1427 -61.1427 -61.1420 -61.1420 -61.1388 -61.1388 -61.1383 -61.1383 -51.1761 -51.1761 -51.1749 -51.1749 -51.1697 -51.1697 -51.1695 -51.1695 -50.9168 -50.9168 -50.9163 -50.9163 -50.9123 -50.9123 -50.9119 -50.9119 -44.3564 -44.3564 -44.3562 -44.3562 -44.3522 -44.3522 -44.3517 -44.3517 -39.5335 -39.5335 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 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5.8553 5.8860 5.8860 6.1979 6.1979 6.2164 6.2164 6.3847 6.3847 k = 0.0000 0.5005-0.0000 ( 58066 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8596-236.8596-236.8596-236.8596-236.8551-236.8551-236.8551-236.8551 -189.7770-189.7770-189.7770-189.7770-189.7766-189.7766-189.7766-189.7766 -179.4424-179.4424-179.4424-179.4424-179.4415-179.4415-179.4415-179.4415 -89.2467 -89.2467 -89.2467 -89.2467 -89.2226 -89.2226 -89.2226 -89.2226 -61.1430 -61.1430 -61.1430 -61.1430 -61.1395 -61.1395 -61.1395 -61.1395 -51.1765 -51.1765 -51.1765 -51.1765 -51.1696 -51.1696 -51.1696 -51.1696 -50.9168 -50.9168 -50.9168 -50.9168 -50.9123 -50.9123 -50.9123 -50.9123 -44.3565 -44.3565 -44.3565 -44.3565 -44.3522 -44.3522 -44.3522 -44.3522 -39.5334 -39.5334 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 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************************************************************************ -236.8593-236.8593-236.8592-236.8592-236.8584-236.8584-236.8583-236.8583 -189.7783-189.7783-189.7782-189.7782-189.7773-189.7773-189.7773-189.7773 -179.4434-179.4434-179.4434-179.4434-179.4426-179.4426-179.4426-179.4426 -89.2409 -89.2409 -89.2409 -89.2409 -89.2385 -89.2385 -89.2384 -89.2384 -61.1485 -61.1485 -61.1484 -61.1484 -61.1432 -61.1432 -61.1432 -61.1432 -51.1779 -51.1779 -51.1777 -51.1777 -51.1757 -51.1757 -51.1757 -51.1757 -50.9165 -50.9165 -50.9156 -50.9156 -50.9149 -50.9149 -50.9146 -50.9146 -44.3559 -44.3559 -44.3555 -44.3555 -44.3548 -44.3548 -44.3542 -44.3542 -39.5334 -39.5334 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4126 -38.4126 -38.4126 -38.4126 -34.7619 -34.7619 -34.7618 -34.7618 -34.7520 -34.7520 -34.7520 -34.7520 -30.1282 -30.1282 -30.1278 -30.1278 -30.1134 -30.1134 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************************************************************************ ************************************************************************ -236.8592-236.8592-236.8591-236.8591-236.8587-236.8587-236.8586-236.8586 -189.7786-189.7786-189.7786-189.7786-189.7774-189.7774-189.7774-189.7774 -179.4436-179.4436-179.4436-179.4436-179.4429-179.4429-179.4428-179.4428 -89.2421 -89.2421 -89.2421 -89.2421 -89.2394 -89.2394 -89.2393 -89.2393 -61.1501 -61.1501 -61.1500 -61.1500 -61.1440 -61.1440 -61.1439 -61.1439 -51.1791 -51.1791 -51.1787 -51.1787 -51.1768 -51.1768 -51.1768 -51.1768 -50.9170 -50.9170 -50.9162 -50.9162 -50.9153 -50.9153 -50.9148 -50.9148 -44.3565 -44.3565 -44.3560 -44.3560 -44.3550 -44.3550 -44.3544 -44.3544 -39.5334 -39.5334 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4126 -38.4126 -38.4126 -38.4126 -34.7623 -34.7623 -34.7622 -34.7622 -34.7523 -34.7523 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************************************************************************ ************************************************************************ ************************************************************************ -236.8590-236.8590-236.8590-236.8590-236.8586-236.8586-236.8585-236.8585 -189.7780-189.7780-189.7780-189.7780-189.7769-189.7769-189.7769-189.7769 -179.4435-179.4435-179.4435-179.4435-179.4427-179.4427-179.4426-179.4426 -89.2398 -89.2398 -89.2398 -89.2398 -89.2389 -89.2389 -89.2388 -89.2388 -61.1488 -61.1488 -61.1488 -61.1488 -61.1413 -61.1413 -61.1413 -61.1413 -51.1785 -51.1785 -51.1783 -51.1783 -51.1757 -51.1757 -51.1757 -51.1757 -50.9162 -50.9162 -50.9159 -50.9159 -50.9147 -50.9147 -50.9145 -50.9145 -44.3560 -44.3560 -44.3558 -44.3558 -44.3545 -44.3545 -44.3540 -44.3540 -39.5334 -39.5334 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4125 -38.4125 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PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8591-236.8591-236.8590-236.8590-236.8584-236.8584-236.8584-236.8584 -189.7778-189.7778-189.7777-189.7777-189.7767-189.7767-189.7766-189.7766 -179.4432-179.4432-179.4432-179.4432-179.4426-179.4426-179.4426-179.4426 -89.2403 -89.2403 -89.2403 -89.2403 -89.2372 -89.2372 -89.2371 -89.2371 -61.1485 -61.1485 -61.1483 -61.1483 -61.1398 -61.1398 -61.1397 -61.1397 -51.1783 -51.1783 -51.1781 -51.1781 -51.1749 -51.1749 -51.1748 -51.1748 -50.9160 -50.9160 -50.9157 -50.9157 -50.9146 -50.9146 -50.9139 -50.9139 -44.3557 -44.3557 -44.3556 -44.3556 -44.3543 -44.3543 -44.3536 -44.3536 -39.5334 -39.5334 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 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0.4977 ( 58096 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8592-236.8592-236.8592-236.8592-236.8583-236.8583-236.8583-236.8583 -189.7777-189.7777-189.7776-189.7776-189.7766-189.7766-189.7766-189.7766 -179.4430-179.4430-179.4429-179.4429-179.4425-179.4425-179.4425-179.4425 -89.2401 -89.2401 -89.2401 -89.2401 -89.2365 -89.2365 -89.2364 -89.2364 -61.1477 -61.1477 -61.1477 -61.1477 -61.1387 -61.1387 -61.1386 -61.1386 -51.1781 -51.1781 -51.1778 -51.1778 -51.1739 -51.1739 -51.1738 -51.1738 -50.9156 -50.9156 -50.9153 -50.9153 -50.9144 -50.9144 -50.9138 -50.9138 -44.3554 -44.3554 -44.3553 -44.3553 -44.3542 -44.3542 -44.3536 -44.3536 -39.5334 -39.5334 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 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0.3828 0.5005 0.4977 ( 58088 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8590-236.8590-236.8589-236.8589-236.8583-236.8583-236.8582-236.8582 -189.7777-189.7777-189.7776-189.7776-189.7762-189.7762-189.7762-189.7762 -179.4428-179.4428-179.4428-179.4428-179.4423-179.4423-179.4423-179.4423 -89.2394 -89.2394 -89.2394 -89.2394 -89.2354 -89.2354 -89.2352 -89.2352 -61.1475 -61.1475 -61.1475 -61.1475 -61.1375 -61.1375 -61.1374 -61.1374 -51.1778 -51.1778 -51.1776 -51.1776 -51.1731 -51.1731 -51.1730 -51.1730 -50.9153 -50.9153 -50.9150 -50.9150 -50.9142 -50.9142 -50.9136 -50.9136 -44.3552 -44.3552 -44.3551 -44.3551 -44.3541 -44.3541 -44.3533 -44.3533 -39.5334 -39.5334 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 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6.4006 6.4006 k = 0.4068 0.5005 0.4977 ( 58096 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8592-236.8592-236.8592-236.8592-236.8587-236.8587-236.8586-236.8586 -189.7776-189.7776-189.7776-189.7776-189.7761-189.7761-189.7761-189.7761 -179.4430-179.4430-179.4430-179.4430-179.4426-179.4426-179.4426-179.4426 -89.2412 -89.2412 -89.2411 -89.2411 -89.2366 -89.2366 -89.2365 -89.2365 -61.1476 -61.1476 -61.1476 -61.1476 -61.1375 -61.1375 -61.1374 -61.1374 -51.1782 -51.1782 -51.1781 -51.1781 -51.1736 -51.1736 -51.1736 -51.1736 -50.9156 -50.9156 -50.9154 -50.9154 -50.9144 -50.9144 -50.9138 -50.9138 -44.3557 -44.3557 -44.3554 -44.3554 -44.3544 -44.3544 -44.3536 -44.3536 -39.5334 -39.5334 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 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6.0673 6.0673 6.4005 6.4005 k = 0.4307 0.5005 0.4977 ( 58116 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8596-236.8596-236.8595-236.8595-236.8586-236.8586-236.8586-236.8586 -189.7779-189.7779-189.7779-189.7779-189.7766-189.7766-189.7765-189.7765 -179.4433-179.4433-179.4432-179.4432-179.4426-179.4426-179.4426-179.4426 -89.2423 -89.2423 -89.2423 -89.2423 -89.2375 -89.2375 -89.2373 -89.2373 -61.1484 -61.1484 -61.1483 -61.1483 -61.1393 -61.1393 -61.1392 -61.1392 -51.1793 -51.1793 -51.1792 -51.1792 -51.1739 -51.1739 -51.1738 -51.1738 -50.9161 -50.9161 -50.9159 -50.9159 -50.9147 -50.9147 -50.9141 -50.9141 -44.3562 -44.3562 -44.3558 -44.3558 -44.3546 -44.3546 -44.3538 -44.3538 -39.5334 -39.5334 -39.5334 -39.5334 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 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5.7907 6.0338 6.0338 6.0587 6.0587 6.4003 6.4003 k = 0.4546 0.5005 0.4977 ( 58100 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8595-236.8595-236.8595-236.8595-236.8586-236.8586-236.8586-236.8586 -189.7772-189.7772-189.7772-189.7772-189.7761-189.7761-189.7761-189.7761 -179.4432-179.4432-179.4432-179.4432-179.4426-179.4426-179.4425-179.4425 -89.2411 -89.2411 -89.2410 -89.2410 -89.2378 -89.2378 -89.2377 -89.2377 -61.1466 -61.1466 -61.1465 -61.1465 -61.1373 -61.1373 -61.1372 -61.1372 -51.1787 -51.1787 -51.1787 -51.1787 -51.1735 -51.1735 -51.1735 -51.1735 -50.9157 -50.9157 -50.9156 -50.9156 -50.9144 -50.9144 -50.9140 -50.9140 -44.3558 -44.3558 -44.3556 -44.3556 -44.3542 -44.3542 -44.3539 -44.3539 -39.5334 -39.5334 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 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5.7860 5.7928 5.7928 6.0360 6.0360 6.0510 6.0510 6.3999 6.3999 k = 0.4786 0.5005 0.4977 ( 58090 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8596-236.8596-236.8596-236.8596-236.8583-236.8583-236.8583-236.8583 -189.7769-189.7769-189.7769-189.7769-189.7758-189.7758-189.7758-189.7758 -179.4431-179.4431-179.4430-179.4430-179.4425-179.4425-179.4425-179.4425 -89.2402 -89.2402 -89.2402 -89.2402 -89.2366 -89.2366 -89.2365 -89.2365 -61.1453 -61.1453 -61.1453 -61.1453 -61.1366 -61.1366 -61.1366 -61.1366 -51.1786 -51.1786 -51.1785 -51.1785 -51.1732 -51.1732 -51.1732 -51.1732 -50.9154 -50.9154 -50.9152 -50.9152 -50.9140 -50.9140 -50.9137 -50.9137 -44.3556 -44.3556 -44.3555 -44.3555 -44.3538 -44.3538 -44.3536 -44.3536 -39.5334 -39.5334 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 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5.4157 5.7871 5.7871 5.7944 5.7944 6.0397 6.0397 6.0445 6.0445 6.3992 6.3992 k = 0.4786 0.5005 0.4977 ( 58090 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8596-236.8596-236.8596-236.8596-236.8583-236.8583-236.8583-236.8583 -189.7769-189.7769-189.7769-189.7769-189.7758-189.7758-189.7758-189.7758 -179.4431-179.4431-179.4430-179.4430-179.4425-179.4425-179.4425-179.4425 -89.2402 -89.2402 -89.2402 -89.2402 -89.2366 -89.2366 -89.2365 -89.2365 -61.1453 -61.1453 -61.1453 -61.1453 -61.1366 -61.1366 -61.1366 -61.1366 -51.1786 -51.1786 -51.1785 -51.1785 -51.1732 -51.1732 -51.1732 -51.1732 -50.9154 -50.9154 -50.9152 -50.9152 -50.9140 -50.9140 -50.9137 -50.9137 -44.3556 -44.3556 -44.3555 -44.3555 -44.3538 -44.3538 -44.3536 -44.3536 -39.5334 -39.5334 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 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5.4145 5.4157 5.4157 5.7871 5.7871 5.7944 5.7944 6.0397 6.0397 6.0445 6.0445 6.3992 6.3992 k = 0.4615 0.4826 0.4977 ( 58114 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8597-236.8597-236.8596-236.8596-236.8589-236.8589-236.8589-236.8589 -189.7774-189.7774-189.7774-189.7774-189.7765-189.7765-189.7765-189.7765 -179.4433-179.4433-179.4432-179.4432-179.4426-179.4426-179.4426-179.4426 -89.2430 -89.2430 -89.2430 -89.2430 -89.2378 -89.2378 -89.2377 -89.2377 -61.1473 -61.1473 -61.1473 -61.1473 -61.1386 -61.1386 -61.1386 -61.1386 -51.1797 -51.1797 -51.1797 -51.1797 -51.1736 -51.1736 -51.1736 -51.1736 -50.9162 -50.9162 -50.9160 -50.9160 -50.9143 -50.9143 -50.9141 -50.9141 -44.3562 -44.3562 -44.3561 -44.3561 -44.3543 -44.3543 -44.3541 -44.3541 -39.5334 -39.5334 -39.5334 -39.5334 -39.5330 -39.5330 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4.7866 4.7866 5.4140 5.4140 5.4162 5.4162 5.7832 5.7832 5.7963 5.7963 6.0385 6.0385 6.0472 6.0472 6.3928 6.3928 k = 0.4444 0.4648 0.4977 ( 58132 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8600-236.8600-236.8600-236.8600-236.8593-236.8593-236.8593-236.8593 -189.7778-189.7778-189.7778-189.7778-189.7762-189.7762-189.7762-189.7762 -179.4437-179.4437-179.4436-179.4436-179.4428-179.4428-179.4427-179.4427 -89.2443 -89.2443 -89.2443 -89.2443 -89.2410 -89.2410 -89.2409 -89.2409 -61.1490 -61.1490 -61.1490 -61.1490 -61.1387 -61.1387 -61.1387 -61.1387 -51.1801 -51.1801 -51.1800 -51.1800 -51.1750 -51.1750 -51.1749 -51.1749 -50.9166 -50.9166 -50.9165 -50.9165 -50.9151 -50.9151 -50.9149 -50.9149 -44.3569 -44.3569 -44.3565 -44.3565 -44.3550 -44.3550 -44.3548 -44.3548 -39.5334 -39.5334 -39.5334 -39.5334 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4.7835 4.7835 4.7900 4.7900 5.4135 5.4135 5.4167 5.4167 5.7789 5.7789 5.7978 5.7978 6.0378 6.0378 6.0505 6.0505 6.3860 6.3860 k = 0.4273 0.4469 0.4977 ( 58124 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8596-236.8596-236.8595-236.8595-236.8591-236.8591-236.8591-236.8591 -189.7779-189.7779-189.7778-189.7778-189.7762-189.7762-189.7761-189.7761 -179.4435-179.4435-179.4434-179.4434-179.4427-179.4427-179.4426-179.4426 -89.2432 -89.2432 -89.2432 -89.2432 -89.2397 -89.2397 -89.2396 -89.2396 -61.1494 -61.1494 -61.1493 -61.1493 -61.1380 -61.1380 -61.1380 -61.1380 -51.1792 -51.1792 -51.1790 -51.1790 -51.1750 -51.1750 -51.1750 -51.1750 -50.9165 -50.9165 -50.9163 -50.9163 -50.9150 -50.9150 -50.9146 -50.9146 -44.3565 -44.3565 -44.3564 -44.3564 -44.3549 -44.3549 -44.3544 -44.3544 -39.5334 -39.5334 -39.5334 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4.5605 4.5605 4.7871 4.7871 4.7942 4.7942 5.4131 5.4131 5.4174 5.4174 5.7742 5.7742 5.7989 5.7989 6.0377 6.0377 6.0544 6.0544 6.3794 6.3794 k = 0.4102 0.4290 0.4977 ( 58120 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8598-236.8598-236.8597-236.8597-236.8582-236.8582-236.8581-236.8581 -189.7777-189.7777-189.7777-189.7777-189.7765-189.7765-189.7765-189.7765 -179.4434-179.4434-179.4433-179.4433-179.4425-179.4425-179.4424-179.4424 -89.2443 -89.2443 -89.2442 -89.2442 -89.2355 -89.2355 -89.2354 -89.2354 -61.1487 -61.1487 -61.1486 -61.1486 -61.1394 -61.1394 -61.1394 -61.1394 -51.1786 -51.1786 -51.1783 -51.1783 -51.1749 -51.1749 -51.1748 -51.1748 -50.9163 -50.9163 -50.9159 -50.9159 -50.9148 -50.9148 -50.9143 -50.9143 -44.3562 -44.3562 -44.3559 -44.3559 -44.3546 -44.3546 -44.3542 -44.3542 -39.5334 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3.0541 3.0819 3.0819 4.5218 4.5218 4.5522 4.5522 4.7989 4.7989 4.8036 4.8036 5.4119 5.4119 5.4179 5.4179 5.7639 5.7639 5.8000 5.8000 6.0389 6.0389 6.0638 6.0638 6.3655 6.3655 k = 0.3760 0.3933 0.4977 ( 58104 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8591-236.8591-236.8591-236.8591-236.8583-236.8583-236.8583-236.8583 -189.7781-189.7781-189.7781-189.7781-189.7770-189.7770-189.7770-189.7770 -179.4432-179.4432-179.4432-179.4432-179.4421-179.4421-179.4420-179.4420 -89.2411 -89.2411 -89.2411 -89.2411 -89.2363 -89.2363 -89.2362 -89.2362 -61.1488 -61.1488 -61.1488 -61.1488 -61.1404 -61.1404 -61.1404 -61.1404 -51.1780 -51.1780 -51.1776 -51.1776 -51.1732 -51.1732 -51.1731 -51.1731 -50.9159 -50.9159 -50.9154 -50.9154 -50.9147 -50.9147 -50.9141 -50.9141 -44.3557 -44.3557 -44.3556 -44.3556 -44.3545 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2.8641 3.0522 3.0522 3.0846 3.0846 4.5147 4.5147 4.5460 4.5460 4.8068 4.8068 4.8087 4.8087 5.4111 5.4111 5.4178 5.4178 5.7586 5.7586 5.8001 5.8001 6.0402 6.0402 6.0692 6.0692 6.3584 6.3584 k = 0.3589 0.3754 0.4977 ( 58118 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8592-236.8592-236.8591-236.8591-236.8582-236.8582-236.8582-236.8582 -189.7783-189.7783-189.7783-189.7783-189.7774-189.7774-189.7774-189.7774 -179.4433-179.4433-179.4432-179.4432-179.4422-179.4422-179.4422-179.4422 -89.2416 -89.2416 -89.2416 -89.2416 -89.2377 -89.2377 -89.2376 -89.2376 -61.1498 -61.1498 -61.1497 -61.1497 -61.1418 -61.1418 -61.1418 -61.1418 -51.1786 -51.1786 -51.1782 -51.1782 -51.1735 -51.1735 -51.1734 -51.1734 -50.9162 -50.9162 -50.9158 -50.9158 -50.9151 -50.9151 -50.9148 -50.9148 -44.3560 -44.3560 -44.3559 -44.3559 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2.8509 2.8676 2.8676 3.0504 3.0504 3.0873 3.0873 4.5073 4.5073 4.5385 4.5385 4.8142 4.8142 4.8160 4.8160 5.4099 5.4099 5.4172 5.4172 5.7531 5.7531 5.7997 5.7997 6.0422 6.0422 6.0749 6.0749 6.3516 6.3516 k = 0.3418 0.3575 0.4977 ( 58122 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8592-236.8592-236.8592-236.8592-236.8580-236.8580-236.8579-236.8579 -189.7781-189.7781-189.7780-189.7780-189.7774-189.7774-189.7774-189.7774 -179.4433-179.4433-179.4433-179.4433-179.4424-179.4424-179.4423-179.4423 -89.2415 -89.2415 -89.2414 -89.2414 -89.2381 -89.2381 -89.2380 -89.2380 -61.1494 -61.1494 -61.1494 -61.1494 -61.1424 -61.1424 -61.1424 -61.1424 -51.1789 -51.1789 -51.1785 -51.1785 -51.1735 -51.1735 -51.1735 -51.1735 -50.9161 -50.9161 -50.9161 -50.9161 -50.9151 -50.9151 -50.9150 -50.9150 -44.3563 -44.3563 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2.6596 2.8551 2.8551 2.8708 2.8708 3.0489 3.0489 3.0903 3.0903 4.4995 4.4995 4.5299 4.5299 4.8202 4.8202 4.8262 4.8262 5.4084 5.4084 5.4160 5.4160 5.7479 5.7479 5.7990 5.7990 6.0448 6.0448 6.0810 6.0810 6.3451 6.3451 k = 0.3247 0.3396 0.4977 ( 58118 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8590-236.8590-236.8590-236.8590-236.8580-236.8580-236.8579-236.8579 -189.7780-189.7780-189.7780-189.7780-189.7773-189.7773-189.7772-189.7772 -179.4433-179.4433-179.4433-179.4433-179.4424-179.4424-179.4423-179.4423 -89.2419 -89.2419 -89.2418 -89.2418 -89.2358 -89.2358 -89.2357 -89.2357 -61.1485 -61.1485 -61.1485 -61.1485 -61.1422 -61.1422 -61.1421 -61.1421 -51.1788 -51.1788 -51.1786 -51.1786 -51.1734 -51.1734 -51.1732 -51.1732 -50.9163 -50.9163 -50.9162 -50.9162 -50.9145 -50.9145 -50.9143 -50.9143 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2.6364 2.6364 2.6570 2.6570 2.8596 2.8596 2.8737 2.8737 3.0476 3.0476 3.0934 3.0934 4.4917 4.4917 4.5204 4.5204 4.8265 4.8265 4.8374 4.8374 5.4067 5.4067 5.4142 5.4142 5.7429 5.7429 5.7978 5.7978 6.0483 6.0483 6.0871 6.0871 6.3391 6.3391 k = 0.3076 0.3218 0.4977 ( 58110 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8594-236.8594-236.8594-236.8594-236.8581-236.8581-236.8580-236.8580 -189.7775-189.7775-189.7775-189.7775-189.7765-189.7765-189.7764-189.7764 -179.4434-179.4434-179.4433-179.4433-179.4423-179.4423-179.4423-179.4423 -89.2423 -89.2423 -89.2422 -89.2422 -89.2359 -89.2359 -89.2358 -89.2358 -61.1462 -61.1462 -61.1462 -61.1462 -61.1412 -61.1412 -61.1412 -61.1412 -51.1788 -51.1788 -51.1786 -51.1786 -51.1738 -51.1738 -51.1737 -51.1737 -50.9160 -50.9160 -50.9160 -50.9160 -50.9144 -50.9144 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2.5812 2.5812 2.6348 2.6348 2.6543 2.6543 2.8643 2.8643 2.8762 2.8762 3.0466 3.0466 3.0965 3.0965 4.4833 4.4833 4.5100 4.5100 4.8333 4.8333 4.8492 4.8492 5.4043 5.4043 5.4115 5.4115 5.7381 5.7381 5.7960 5.7960 6.0525 6.0525 6.0930 6.0930 6.3339 6.3339 k = 0.2906 0.3039 0.4977 ( 58096 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8591-236.8591-236.8591-236.8591-236.8574-236.8574-236.8573-236.8573 -189.7776-189.7776-189.7775-189.7775-189.7764-189.7764-189.7763-189.7763 -179.4434-179.4434-179.4433-179.4433-179.4421-179.4421-179.4421-179.4421 -89.2388 -89.2388 -89.2387 -89.2387 -89.2353 -89.2353 -89.2352 -89.2352 -61.1449 -61.1449 -61.1449 -61.1449 -61.1411 -61.1411 -61.1410 -61.1410 -51.1783 -51.1783 -51.1782 -51.1782 -51.1729 -51.1729 -51.1726 -51.1726 -50.9155 -50.9155 -50.9155 -50.9155 -50.9142 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2.5800 2.5800 2.5817 2.5817 2.6339 2.6339 2.6519 2.6519 2.8690 2.8690 2.8785 2.8785 3.0460 3.0460 3.0997 3.0997 4.4755 4.4755 4.4996 4.4996 4.8409 4.8409 4.8619 4.8619 5.4017 5.4017 5.4081 5.4081 5.7339 5.7339 5.7938 5.7938 6.0578 6.0578 6.0990 6.0990 6.3300 6.3300 k = 0.2735 0.2860 0.4977 ( 58106 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8592-236.8592-236.8592-236.8592-236.8579-236.8579-236.8578-236.8578 -189.7776-189.7776-189.7776-189.7776-189.7761-189.7761-189.7760-189.7760 -179.4435-179.4435-179.4434-179.4434-179.4424-179.4424-179.4424-179.4424 -89.2399 -89.2399 -89.2398 -89.2398 -89.2372 -89.2372 -89.2372 -89.2372 -61.1460 -61.1460 -61.1460 -61.1460 -61.1399 -61.1399 -61.1398 -61.1398 -51.1781 -51.1781 -51.1780 -51.1780 -51.1744 -51.1744 -51.1742 -51.1742 -50.9156 -50.9156 -50.9155 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1.6480 1.6480 2.5811 2.5811 2.5816 2.5816 2.6336 2.6336 2.6497 2.6497 2.8735 2.8735 2.8803 2.8803 3.0459 3.0459 3.1029 3.1029 4.4665 4.4665 4.4881 4.4881 4.8490 4.8490 4.8751 4.8751 5.3983 5.3983 5.4036 5.4036 5.7300 5.7300 5.7910 5.7910 6.0637 6.0637 6.1043 6.1043 6.3273 6.3273 k = 0.2564 0.2681 0.4977 ( 58092 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8591-236.8591-236.8591-236.8591-236.8579-236.8579-236.8578-236.8578 -189.7768-189.7768-189.7768-189.7768-189.7759-189.7759-189.7758-189.7758 -179.4436-179.4436-179.4436-179.4436-179.4423-179.4423-179.4422-179.4422 -89.2403 -89.2403 -89.2403 -89.2403 -89.2355 -89.2355 -89.2354 -89.2354 -61.1429 -61.1429 -61.1429 -61.1429 -61.1398 -61.1398 -61.1396 -61.1396 -51.1777 -51.1777 -51.1777 -51.1777 -51.1741 -51.1741 -51.1741 -51.1741 -50.9156 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1.6276 1.6466 1.6466 1.6476 1.6476 2.5811 2.5811 2.5819 2.5819 2.6342 2.6342 2.6480 2.6480 2.8777 2.8777 2.8817 2.8817 3.0465 3.0465 3.1062 3.1062 4.4578 4.4578 4.4766 4.4766 4.8579 4.8579 4.8888 4.8888 5.3945 5.3945 5.3984 5.3984 5.7266 5.7266 5.7877 5.7877 6.0706 6.0706 6.1092 6.1092 6.3261 6.3261 k = 0.2393 0.2503 0.4977 ( 58122 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8595-236.8595-236.8594-236.8594-236.8584-236.8584-236.8583-236.8583 -189.7775-189.7775-189.7774-189.7774-189.7763-189.7763-189.7763-189.7763 -179.4438-179.4438-179.4438-179.4438-179.4425-179.4425-179.4425-179.4425 -89.2416 -89.2416 -89.2416 -89.2416 -89.2387 -89.2387 -89.2385 -89.2385 -61.1449 -61.1449 -61.1448 -61.1448 -61.1416 -61.1416 -61.1415 -61.1415 -51.1782 -51.1782 -51.1782 -51.1782 -51.1759 -51.1759 -51.1759 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1.6187 1.6281 1.6281 1.6463 1.6463 1.6472 1.6472 2.5800 2.5800 2.5822 2.5822 2.6353 2.6353 2.6467 2.6467 2.8814 2.8814 2.8827 2.8827 3.0476 3.0476 3.1093 3.1093 4.4488 4.4488 4.4648 4.4648 4.8674 4.8674 4.9027 4.9027 5.3900 5.3900 5.3920 5.3920 5.7235 5.7235 5.7837 5.7837 6.0782 6.0782 6.1133 6.1133 6.3263 6.3263 k = 0.2222 0.2324 0.4977 ( 58124 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8599-236.8599-236.8598-236.8598-236.8589-236.8589-236.8588-236.8588 -189.7774-189.7774-189.7773-189.7773-189.7764-189.7764-189.7764-189.7764 -179.4438-179.4438-179.4438-179.4438-179.4426-179.4426-179.4426-179.4426 -89.2438 -89.2438 -89.2438 -89.2438 -89.2403 -89.2403 -89.2402 -89.2402 -61.1444 -61.1444 -61.1443 -61.1443 -61.1422 -61.1422 -61.1421 -61.1421 -51.1792 -51.1792 -51.1792 -51.1792 -51.1754 -51.1754 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0.3235 ( 58072 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8618-236.8618-236.8599-236.8599-236.8585-236.8585-236.8580-236.8580 -189.7774-189.7774-189.7765-189.7765-189.7761-189.7761-189.7756-189.7756 -179.4433-179.4433-179.4431-179.4431-179.4428-179.4428-179.4426-179.4426 -89.2542 -89.2542 -89.2448 -89.2448 -89.2387 -89.2387 -89.2322 -89.2322 -61.1419 -61.1419 -61.1402 -61.1402 -61.1398 -61.1398 -61.1388 -61.1388 -51.1778 -51.1778 -51.1761 -51.1761 -51.1737 -51.1737 -51.1733 -51.1733 -50.9184 -50.9184 -50.9148 -50.9148 -50.9144 -50.9144 -50.9137 -50.9137 -44.3581 -44.3581 -44.3559 -44.3559 -44.3542 -44.3542 -44.3534 -44.3534 -39.5335 -39.5335 -39.5333 -39.5333 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 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0.0000 0.0000 0.2986 ( 58040 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8609-236.8609-236.8589-236.8589-236.8583-236.8583-236.8573-236.8573 -189.7772-189.7772-189.7766-189.7766-189.7763-189.7763-189.7752-189.7752 -179.4427-179.4427-179.4426-179.4426-179.4424-179.4424-179.4419-179.4419 -89.2495 -89.2495 -89.2411 -89.2411 -89.2367 -89.2367 -89.2265 -89.2265 -61.1422 -61.1422 -61.1402 -61.1402 -61.1381 -61.1381 -61.1362 -61.1362 -51.1754 -51.1754 -51.1736 -51.1736 -51.1727 -51.1727 -51.1725 -51.1725 -50.9171 -50.9171 -50.9146 -50.9146 -50.9131 -50.9131 -50.9123 -50.9123 -44.3570 -44.3570 -44.3553 -44.3553 -44.3529 -44.3529 -44.3523 -44.3523 -39.5335 -39.5335 -39.5333 -39.5333 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1888 -39.1888 -39.1888 -39.1888 -38.4128 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6.4216 6.4216 k = 0.0000 0.0000 0.2738 ( 58040 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8607-236.8607-236.8588-236.8588-236.8575-236.8575-236.8572-236.8572 -189.7770-189.7770-189.7766-189.7766-189.7764-189.7764-189.7752-189.7752 -179.4430-179.4430-179.4427-179.4427-179.4423-179.4423-179.4417-179.4417 -89.2507 -89.2507 -89.2390 -89.2390 -89.2336 -89.2336 -89.2262 -89.2262 -61.1414 -61.1414 -61.1400 -61.1400 -61.1388 -61.1388 -61.1364 -61.1364 -51.1764 -51.1764 -51.1744 -51.1744 -51.1721 -51.1721 -51.1713 -51.1713 -50.9178 -50.9178 -50.9137 -50.9137 -50.9132 -50.9132 -50.9120 -50.9120 -44.3576 -44.3576 -44.3546 -44.3546 -44.3526 -44.3526 -44.3520 -44.3520 -39.5335 -39.5335 -39.5333 -39.5333 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 -39.1889 -39.1888 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6.1355 6.1355 6.4340 6.4340 k = 0.0000 0.0000 0.2489 ( 58026 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8590-236.8590-236.8585-236.8585-236.8573-236.8573-236.8567-236.8567 -189.7770-189.7770-189.7765-189.7765-189.7762-189.7762-189.7748-189.7748 -179.4427-179.4427-179.4425-179.4425-179.4423-179.4423-179.4419-179.4419 -89.2442 -89.2442 -89.2365 -89.2365 -89.2340 -89.2340 -89.2245 -89.2245 -61.1410 -61.1410 -61.1403 -61.1403 -61.1369 -61.1369 -61.1349 -61.1349 -51.1746 -51.1746 -51.1737 -51.1737 -51.1719 -51.1719 -51.1712 -51.1712 -50.9169 -50.9169 -50.9132 -50.9132 -50.9128 -50.9128 -50.9124 -50.9124 -44.3567 -44.3567 -44.3537 -44.3537 -44.3526 -44.3526 -44.3518 -44.3518 -39.5335 -39.5335 -39.5333 -39.5333 -39.5331 -39.5331 -39.5330 -39.5330 -39.1897 -39.1897 -39.1896 -39.1896 -39.1889 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-4.5822 -4.5818 -4.5818 -2.0696 -2.0696 -2.0659 -2.0659 -2.0650 -2.0650 -2.0620 -2.0620 -0.9211 -0.9211 -0.9164 -0.9164 -0.9089 -0.9089 -0.9057 -0.9057 1.6148 1.6148 1.6193 1.6193 1.6501 1.6501 1.6537 1.6537 2.5625 2.5625 2.5743 2.5743 2.6641 2.6641 2.6669 2.6669 2.8246 2.8246 2.8619 2.8619 3.0527 3.0527 3.0866 3.0866 4.5055 4.5055 4.5796 4.5796 4.7958 4.7958 4.8016 4.8016 5.3987 5.3987 5.4105 5.4105 5.7896 5.7896 5.8099 5.8099 6.0306 6.0306 6.0717 6.0717 6.3786 6.3786 k =-0.4464 0.4269 0.4977 ( 58098 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8594-236.8594-236.8594-236.8594-236.8588-236.8588-236.8588-236.8588 -189.7768-189.7768-189.7767-189.7767-189.7757-189.7757-189.7755-189.7755 -179.4431-179.4431-179.4431-179.4431-179.4427-179.4427-179.4426-179.4426 -89.2407 -89.2407 -89.2407 -89.2407 -89.2384 -89.2384 -89.2382 -89.2382 -61.1458 -61.1458 -61.1458 -61.1458 -61.1368 -61.1368 -61.1366 -61.1366 -51.1785 -51.1785 -51.1784 -51.1784 -51.1743 -51.1743 -51.1742 -51.1742 -50.9160 -50.9160 -50.9157 -50.9157 -50.9142 -50.9142 -50.9138 -50.9138 -44.3561 -44.3561 -44.3560 -44.3560 -44.3541 -44.3541 -44.3536 -44.3536 -39.5334 -39.5334 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4125 -38.4125 -38.4125 -38.4125 -34.7619 -34.7619 -34.7618 -34.7618 -34.7509 -34.7509 -34.7509 -34.7509 -30.1277 -30.1277 -30.1277 -30.1277 -30.1125 -30.1125 -30.1124 -30.1124 -28.7510 -28.7510 -28.7510 -28.7510 -28.7420 -28.7420 -28.7419 -28.7419 -26.7156 -26.7156 -26.7152 -26.7152 -26.7122 -26.7122 -26.7119 -26.7119 -22.3023 -22.3023 -22.3021 -22.3021 -22.2972 -22.2972 -22.2967 -22.2967 -11.9409 -11.9409 -11.9393 -11.9393 -11.9349 -11.9349 -11.9336 -11.9336 -4.8011 -4.8011 -4.8008 -4.8008 -4.5827 -4.5827 -4.5824 -4.5824 -2.0693 -2.0693 -2.0665 -2.0665 -2.0647 -2.0647 -2.0625 -2.0625 -0.9208 -0.9208 -0.9172 -0.9172 -0.9084 -0.9084 -0.9061 -0.9061 1.6151 1.6151 1.6185 1.6185 1.6505 1.6505 1.6532 1.6532 2.5637 2.5637 2.5727 2.5727 2.6646 2.6646 2.6668 2.6668 2.8279 2.8279 2.8563 2.8563 3.0557 3.0557 3.0815 3.0815 4.5199 4.5199 4.5781 4.5781 4.7880 4.7880 4.7945 4.7945 5.4039 5.4039 5.4139 5.4139 5.7881 5.7881 5.8043 5.8043 6.0311 6.0311 6.0629 6.0629 6.3853 6.3853 k =-0.4643 0.4439 0.4977 ( 58066 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8595-236.8595-236.8595-236.8595-236.8583-236.8583-236.8582-236.8582 -189.7769-189.7769-189.7769-189.7769-189.7755-189.7755-189.7754-189.7754 -179.4429-179.4429-179.4428-179.4428-179.4423-179.4423-179.4422-179.4422 -89.2391 -89.2391 -89.2390 -89.2390 -89.2367 -89.2367 -89.2366 -89.2366 -61.1456 -61.1456 -61.1454 -61.1454 -61.1351 -61.1351 -61.1348 -61.1348 -51.1766 -51.1766 -51.1766 -51.1766 -51.1728 -51.1728 -51.1728 -51.1728 -50.9151 -50.9151 -50.9150 -50.9150 -50.9139 -50.9139 -50.9133 -50.9133 -44.3555 -44.3555 -44.3554 -44.3554 -44.3537 -44.3537 -44.3529 -44.3529 -39.5334 -39.5334 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4125 -38.4125 -38.4125 -38.4125 -34.7617 -34.7617 -34.7615 -34.7615 -34.7503 -34.7503 -34.7503 -34.7503 -30.1276 -30.1276 -30.1273 -30.1273 -30.1120 -30.1120 -30.1118 -30.1118 -28.7513 -28.7513 -28.7513 -28.7513 -28.7408 -28.7408 -28.7407 -28.7407 -26.7150 -26.7150 -26.7147 -26.7147 -26.7118 -26.7118 -26.7116 -26.7116 -22.3017 -22.3017 -22.3015 -22.3015 -22.2968 -22.2968 -22.2965 -22.2965 -11.9403 -11.9403 -11.9386 -11.9386 -11.9353 -11.9353 -11.9342 -11.9342 -4.8001 -4.8001 -4.7998 -4.7998 -4.5824 -4.5824 -4.5821 -4.5821 -2.0687 -2.0687 -2.0668 -2.0668 -2.0642 -2.0642 -2.0627 -2.0627 -0.9201 -0.9201 -0.9176 -0.9176 -0.9078 -0.9078 -0.9062 -0.9062 1.6156 1.6156 1.6179 1.6179 1.6512 1.6512 1.6530 1.6530 2.5651 2.5651 2.5712 2.5712 2.6653 2.6653 2.6668 2.6668 2.8318 2.8318 2.8511 2.8511 3.0593 3.0593 3.0766 3.0766 4.5339 4.5339 4.5741 4.5741 4.7833 4.7833 4.7887 4.7887 5.4086 5.4086 5.4159 5.4159 5.7879 5.7879 5.7992 5.7992 6.0332 6.0332 6.0549 6.0549 6.3923 6.3923 k =-0.4821 0.4610 0.4977 ( 58090 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8599-236.8599-236.8599-236.8599-236.8583-236.8583-236.8583-236.8583 -189.7768-189.7768-189.7768-189.7768-189.7760-189.7760-189.7759-189.7759 -179.4429-179.4429-179.4429-179.4429-179.4424-179.4424-179.4424-179.4424 -89.2408 -89.2408 -89.2407 -89.2407 -89.2360 -89.2360 -89.2360 -89.2360 -61.1461 -61.1461 -61.1460 -61.1460 -61.1364 -61.1364 -61.1364 -61.1364 -51.1782 -51.1782 -51.1781 -51.1781 -51.1735 -51.1735 -51.1735 -51.1735 -50.9152 -50.9152 -50.9151 -50.9151 -50.9139 -50.9139 -50.9138 -50.9138 -44.3555 -44.3555 -44.3555 -44.3555 -44.3538 -44.3538 -44.3535 -44.3535 -39.5334 -39.5334 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4125 -38.4125 -38.4125 -38.4125 -34.7619 -34.7619 -34.7618 -34.7618 -34.7505 -34.7505 -34.7505 -34.7505 -30.1278 -30.1278 -30.1277 -30.1277 -30.1122 -30.1122 -30.1121 -30.1121 -28.7516 -28.7516 -28.7515 -28.7515 -28.7416 -28.7416 -28.7415 -28.7415 -26.7155 -26.7155 -26.7151 -26.7151 -26.7121 -26.7121 -26.7119 -26.7119 -22.3022 -22.3022 -22.3019 -22.3019 -22.2971 -22.2971 -22.2968 -22.2968 -11.9394 -11.9394 -11.9381 -11.9381 -11.9369 -11.9369 -11.9358 -11.9358 -4.8006 -4.8006 -4.8005 -4.8005 -4.5823 -4.5823 -4.5822 -4.5822 -2.0682 -2.0682 -2.0673 -2.0673 -2.0639 -2.0639 -2.0632 -2.0632 -0.9194 -0.9194 -0.9182 -0.9182 -0.9075 -0.9075 -0.9067 -0.9067 1.6160 1.6160 1.6172 1.6172 1.6516 1.6516 1.6526 1.6526 2.5665 2.5665 2.5696 2.5696 2.6657 2.6657 2.6664 2.6664 2.8361 2.8361 2.8458 2.8458 3.0631 3.0631 3.0718 3.0718 4.5468 4.5468 4.5674 4.5674 4.7810 4.7810 4.7841 4.7841 5.4124 5.4124 5.4162 5.4162 5.7888 5.7888 5.7946 5.7946 6.0367 6.0367 6.0478 6.0478 6.3993 6.3993 k =-0.5000 0.4781 0.4977 ( 58092 PWs) bands (ev): ************************************************************************ ************************************************************************ ************************************************************************ -236.8597-236.8597-236.8597-236.8597-236.8582-236.8582-236.8582-236.8582 -189.7768-189.7768-189.7768-189.7768-189.7759-189.7759-189.7759-189.7759 -179.4429-179.4429-179.4429-179.4429-179.4425-179.4425-179.4425-179.4425 -89.2384 -89.2384 -89.2384 -89.2384 -89.2376 -89.2376 -89.2376 -89.2376 -61.1460 -61.1460 -61.1460 -61.1460 -61.1365 -61.1365 -61.1365 -61.1365 -51.1784 -51.1784 -51.1784 -51.1784 -51.1735 -51.1735 -51.1735 -51.1735 -50.9155 -50.9155 -50.9155 -50.9155 -50.9135 -50.9135 -50.9135 -50.9135 -44.3559 -44.3559 -44.3559 -44.3559 -44.3531 -44.3531 -44.3531 -44.3531 -39.5334 -39.5334 -39.5334 -39.5334 -39.5330 -39.5330 -39.5330 -39.5330 -39.1897 -39.1897 -39.1897 -39.1897 -39.1888 -39.1888 -39.1888 -39.1888 -38.4127 -38.4127 -38.4127 -38.4127 -38.4125 -38.4125 -38.4125 -38.4125 -34.7619 -34.7619 -34.7619 -34.7619 -34.7505 -34.7505 -34.7505 -34.7505 -30.1278 -30.1278 -30.1278 -30.1278 -30.1123 -30.1123 -30.1123 -30.1123 -28.7516 -28.7516 -28.7516 -28.7516 -28.7406 -28.7406 -28.7406 -28.7406 -26.7153 -26.7153 -26.7153 -26.7153 -26.7120 -26.7120 -26.7120 -26.7120 -22.3020 -22.3020 -22.3020 -22.3020 -22.2969 -22.2969 -22.2969 -22.2969 -11.9384 -11.9384 -11.9384 -11.9384 -11.9365 -11.9365 -11.9365 -11.9365 -4.8004 -4.8004 -4.8004 -4.8004 -4.5826 -4.5826 -4.5826 -4.5826 -2.0678 -2.0678 -2.0678 -2.0678 -2.0635 -2.0635 -2.0635 -2.0635 -0.9189 -0.9189 -0.9189 -0.9189 -0.9071 -0.9071 -0.9071 -0.9071 1.6166 1.6166 1.6166 1.6166 1.6521 1.6521 1.6521 1.6521 2.5681 2.5681 2.5681 2.5681 2.6661 2.6661 2.6661 2.6661 2.8408 2.8408 2.8408 2.8408 3.0673 3.0673 3.0673 3.0673 4.5582 4.5582 4.5582 4.5582 4.7816 4.7816 4.7816 4.7816 5.4150 5.4150 5.4150 5.4150 5.7912 5.7912 5.7912 5.7912 6.0418 6.0418 6.0418 6.0418 6.4064 6.4064 Writing output data file LiTl.save init_run : 2.48s CPU 1.66s WALL ( 1 calls) electrons : 13139.60s CPU 12106.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.22s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 13139.57s CPU 12106.19s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.04s CPU 0.02s WALL ( 1 calls) newd : 0.92s CPU 0.56s WALL ( 1 calls) Called by c_bands: init_us_2 : 4.62s CPU 3.09s WALL ( 248 calls) cegterg : 12367.55s CPU 11343.67s WALL ( 697 calls) Called by sum_band: Called by *egterg: h_psi : 6060.42s CPU 4784.84s WALL ( 11102 calls) s_psi : 918.06s CPU 917.66s WALL ( 11102 calls) g_psi : 36.45s CPU 36.61s WALL ( 10157 calls) cdiaghg : 2334.73s CPU 2372.26s WALL ( 10405 calls) cegterg:over : 1334.82s CPU 1333.59s WALL ( 10157 calls) cegterg:upda : 1118.95s CPU 1189.94s WALL ( 10157 calls) cegterg:last : 818.08s CPU 818.46s WALL ( 1937 calls) cdiaghg:chol : 159.94s CPU 163.17s WALL ( 10405 calls) cdiaghg:inve : 124.52s CPU 126.92s WALL ( 10405 calls) cdiaghg:para : 266.21s CPU 268.26s WALL ( 20810 calls) Called by h_psi: h_psi:vloc : 4462.22s CPU 3186.11s WALL ( 11102 calls) h_psi:vnl : 1534.07s CPU 1536.45s WALL ( 11102 calls) add_vuspsi : 755.17s CPU 757.71s WALL ( 11102 calls) General routines calbec : 778.78s CPU 778.67s WALL ( 11102 calls) fft : 0.08s CPU 0.06s WALL ( 15 calls) fftw : 4236.74s CPU 2960.85s WALL ( 5320516 calls) davcio : 6.86s CPU 306.97s WALL ( 496 calls) Parallel routines fft_scatter : 833.04s CPU 829.91s WALL ( 5320531 calls) PWSCF : 3h49m CPU 3h39m WALL This run was terminated on: 9:18:12 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=