Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrGeSe.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 21 6 1011 1011 166 Max 22 22 8 1020 1020 173 Sum 777 777 241 36583 36583 6039 bravais-lattice index = 14 lattice parameter (alat) = 7.0033 a.u. unit-cell volume = 766.5939 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.003325 celldm(2)= 1.000000 celldm(3)= 2.231786 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.231786 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.448072 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 358 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027933 k( 2) = ( 0.0000000 0.0116279 -0.0000000), wk = 0.0027933 k( 3) = ( 0.0000000 0.0232558 -0.0000000), wk = 0.0027933 k( 4) = ( 0.0000000 0.0348837 -0.0000000), wk = 0.0027933 k( 5) = ( 0.0000000 0.0465116 -0.0000000), wk = 0.0027933 k( 6) = ( 0.0000000 0.0581395 -0.0000000), wk = 0.0027933 k( 7) = ( 0.0000000 0.0697674 -0.0000000), wk = 0.0027933 k( 8) = ( 0.0000000 0.0813954 -0.0000000), wk = 0.0027933 k( 9) = ( 0.0000000 0.0930233 -0.0000000), wk = 0.0027933 k( 10) = ( 0.0000000 0.1046512 -0.0000000), wk = 0.0027933 k( 11) = ( 0.0000000 0.1162791 -0.0000000), wk = 0.0027933 k( 12) = ( 0.0000000 0.1279070 -0.0000000), wk = 0.0027933 k( 13) = ( 0.0000000 0.1395349 -0.0000000), wk = 0.0027933 k( 14) = ( 0.0000000 0.1511628 -0.0000000), wk = 0.0027933 k( 15) = ( 0.0000000 0.1627907 -0.0000000), wk = 0.0027933 k( 16) = ( 0.0000000 0.1744186 -0.0000000), wk = 0.0027933 k( 17) = ( 0.0000000 0.1860465 -0.0000000), wk = 0.0027933 k( 18) = ( 0.0000000 0.1976744 -0.0000000), wk = 0.0027933 k( 19) = ( 0.0000000 0.2093023 -0.0000000), wk = 0.0027933 k( 20) = ( 0.0000000 0.2209302 -0.0000000), wk = 0.0027933 k( 21) = ( 0.0000000 0.2325581 -0.0000000), wk = 0.0027933 k( 22) = ( 0.0000000 0.2441860 -0.0000000), wk = 0.0027933 k( 23) = ( 0.0000000 0.2558140 -0.0000000), wk = 0.0027933 k( 24) = ( 0.0000000 0.2674419 -0.0000000), wk = 0.0027933 k( 25) = ( 0.0000000 0.2790698 -0.0000000), wk = 0.0027933 k( 26) = ( 0.0000000 0.2906977 -0.0000000), wk = 0.0027933 k( 27) = ( 0.0000000 0.3023256 -0.0000000), wk = 0.0027933 k( 28) = ( 0.0000000 0.3139535 -0.0000000), wk = 0.0027933 k( 29) = ( 0.0000000 0.3255814 -0.0000000), wk = 0.0027933 k( 30) = ( 0.0000000 0.3372093 -0.0000000), wk = 0.0027933 k( 31) = ( 0.0000000 0.3488372 -0.0000000), wk = 0.0027933 k( 32) = ( 0.0000000 0.3604651 -0.0000000), wk = 0.0027933 k( 33) = ( 0.0000000 0.3720930 -0.0000000), wk = 0.0027933 k( 34) = ( 0.0000000 0.3837209 -0.0000000), wk = 0.0027933 k( 35) = ( 0.0000000 0.3953488 -0.0000000), wk = 0.0027933 k( 36) = ( 0.0000000 0.4069767 -0.0000000), wk = 0.0027933 k( 37) = ( 0.0000000 0.4186047 -0.0000000), wk = 0.0027933 k( 38) = ( 0.0000000 0.4302326 -0.0000000), wk = 0.0027933 k( 39) = ( 0.0000000 0.4418605 -0.0000000), wk = 0.0027933 k( 40) = ( 0.0000000 0.4534884 -0.0000000), wk = 0.0027933 k( 41) = ( 0.0000000 0.4651163 -0.0000000), wk = 0.0027933 k( 42) = ( 0.0000000 0.4767442 -0.0000000), wk = 0.0027933 k( 43) = ( 0.0000000 0.4883721 -0.0000000), wk = 0.0027933 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027933 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027933 k( 46) = ( 0.0116279 0.5000000 -0.0000000), wk = 0.0027933 k( 47) = ( 0.0232558 0.5000000 -0.0000000), wk = 0.0027933 k( 48) = ( 0.0348837 0.5000000 -0.0000000), wk = 0.0027933 k( 49) = ( 0.0465116 0.5000000 -0.0000000), wk = 0.0027933 k( 50) = ( 0.0581395 0.5000000 -0.0000000), wk = 0.0027933 k( 51) = ( 0.0697674 0.5000000 -0.0000000), wk = 0.0027933 k( 52) = ( 0.0813954 0.5000000 -0.0000000), wk = 0.0027933 k( 53) = ( 0.0930233 0.5000000 -0.0000000), wk = 0.0027933 k( 54) = ( 0.1046512 0.5000000 -0.0000000), wk = 0.0027933 k( 55) = ( 0.1162791 0.5000000 -0.0000000), wk = 0.0027933 k( 56) = ( 0.1279070 0.5000000 -0.0000000), wk = 0.0027933 k( 57) = ( 0.1395349 0.5000000 -0.0000000), wk = 0.0027933 k( 58) = ( 0.1511628 0.5000000 -0.0000000), wk = 0.0027933 k( 59) = ( 0.1627907 0.5000000 -0.0000000), wk = 0.0027933 k( 60) = ( 0.1744186 0.5000000 -0.0000000), wk = 0.0027933 k( 61) = ( 0.1860465 0.5000000 -0.0000000), wk = 0.0027933 k( 62) = ( 0.1976744 0.5000000 -0.0000000), wk = 0.0027933 k( 63) = ( 0.2093023 0.5000000 -0.0000000), wk = 0.0027933 k( 64) = ( 0.2209302 0.5000000 -0.0000000), wk = 0.0027933 k( 65) = ( 0.2325581 0.5000000 -0.0000000), wk = 0.0027933 k( 66) = ( 0.2441860 0.5000000 -0.0000000), wk = 0.0027933 k( 67) = ( 0.2558140 0.5000000 -0.0000000), wk = 0.0027933 k( 68) = ( 0.2674419 0.5000000 -0.0000000), wk = 0.0027933 k( 69) = ( 0.2790698 0.5000000 -0.0000000), wk = 0.0027933 k( 70) = ( 0.2906977 0.5000000 -0.0000000), wk = 0.0027933 k( 71) = ( 0.3023256 0.5000000 -0.0000000), wk = 0.0027933 k( 72) = ( 0.3139535 0.5000000 -0.0000000), wk = 0.0027933 k( 73) = ( 0.3255814 0.5000000 -0.0000000), wk = 0.0027933 k( 74) = ( 0.3372093 0.5000000 -0.0000000), wk = 0.0027933 k( 75) = ( 0.3488372 0.5000000 -0.0000000), wk = 0.0027933 k( 76) = ( 0.3604651 0.5000000 -0.0000000), wk = 0.0027933 k( 77) = ( 0.3720930 0.5000000 -0.0000000), wk = 0.0027933 k( 78) = ( 0.3837209 0.5000000 -0.0000000), wk = 0.0027933 k( 79) = ( 0.3953488 0.5000000 -0.0000000), wk = 0.0027933 k( 80) = ( 0.4069767 0.5000000 -0.0000000), wk = 0.0027933 k( 81) = ( 0.4186047 0.5000000 -0.0000000), wk = 0.0027933 k( 82) = ( 0.4302326 0.5000000 -0.0000000), wk = 0.0027933 k( 83) = ( 0.4418605 0.5000000 -0.0000000), wk = 0.0027933 k( 84) = ( 0.4534884 0.5000000 -0.0000000), wk = 0.0027933 k( 85) = ( 0.4651163 0.5000000 -0.0000000), wk = 0.0027933 k( 86) = ( 0.4767442 0.5000000 -0.0000000), wk = 0.0027933 k( 87) = ( 0.4883721 0.5000000 -0.0000000), wk = 0.0027933 k( 88) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027933 k( 89) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027933 k( 90) = ( 0.4916667 0.4916667 -0.0000000), wk = 0.0027933 k( 91) = ( 0.4833333 0.4833333 -0.0000000), wk = 0.0027933 k( 92) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0027933 k( 93) = ( 0.4666667 0.4666667 -0.0000000), wk = 0.0027933 k( 94) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0027933 k( 95) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0027933 k( 96) = ( 0.4416667 0.4416667 -0.0000000), wk = 0.0027933 k( 97) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0027933 k( 98) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0027933 k( 99) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0027933 k( 100) = ( 0.4083333 0.4083333 -0.0000000), wk = 0.0027933 k( 101) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0027933 k( 102) = ( 0.3916667 0.3916667 -0.0000000), wk = 0.0027933 k( 103) = ( 0.3833333 0.3833333 -0.0000000), wk = 0.0027933 k( 104) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0027933 k( 105) = ( 0.3666667 0.3666667 -0.0000000), wk = 0.0027933 k( 106) = ( 0.3583333 0.3583333 -0.0000000), wk = 0.0027933 k( 107) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0027933 k( 108) = ( 0.3416667 0.3416667 -0.0000000), wk = 0.0027933 k( 109) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027933 k( 110) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0027933 k( 111) = ( 0.3166667 0.3166667 -0.0000000), wk = 0.0027933 k( 112) = ( 0.3083333 0.3083333 -0.0000000), wk = 0.0027933 k( 113) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0027933 k( 114) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0027933 k( 115) = ( 0.2833333 0.2833333 -0.0000000), wk = 0.0027933 k( 116) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0027933 k( 117) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0027933 k( 118) = ( 0.2583333 0.2583333 -0.0000000), wk = 0.0027933 k( 119) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027933 k( 120) = ( 0.2416667 0.2416667 -0.0000000), wk = 0.0027933 k( 121) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0027933 k( 122) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0027933 k( 123) = ( 0.2166667 0.2166667 -0.0000000), wk = 0.0027933 k( 124) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0027933 k( 125) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0027933 k( 126) = ( 0.1916667 0.1916667 -0.0000000), wk = 0.0027933 k( 127) = ( 0.1833333 0.1833333 -0.0000000), wk = 0.0027933 k( 128) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0027933 k( 129) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027933 k( 130) = ( 0.1583333 0.1583333 -0.0000000), wk = 0.0027933 k( 131) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0027933 k( 132) = ( 0.1416667 0.1416667 -0.0000000), wk = 0.0027933 k( 133) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0027933 k( 134) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0027933 k( 135) = ( 0.1166667 0.1166667 -0.0000000), wk = 0.0027933 k( 136) = ( 0.1083333 0.1083333 -0.0000000), wk = 0.0027933 k( 137) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0027933 k( 138) = ( 0.0916667 0.0916667 -0.0000000), wk = 0.0027933 k( 139) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0027933 k( 140) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0027933 k( 141) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0027933 k( 142) = ( 0.0583333 0.0583333 -0.0000000), wk = 0.0027933 k( 143) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0027933 k( 144) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0027933 k( 145) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0027933 k( 146) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0027933 k( 147) = ( 0.0166667 0.0166667 -0.0000000), wk = 0.0027933 k( 148) = ( 0.0083333 0.0083333 -0.0000000), wk = 0.0027933 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027933 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027933 k( 151) = ( 0.0000000 0.0000000 0.0117914), wk = 0.0027933 k( 152) = ( 0.0000000 0.0000000 0.0235827), wk = 0.0027933 k( 153) = ( 0.0000000 0.0000000 0.0353741), wk = 0.0027933 k( 154) = ( 0.0000000 0.0000000 0.0471654), wk = 0.0027933 k( 155) = ( 0.0000000 0.0000000 0.0589568), wk = 0.0027933 k( 156) = ( 0.0000000 0.0000000 0.0707481), wk = 0.0027933 k( 157) = ( 0.0000000 0.0000000 0.0825395), wk = 0.0027933 k( 158) = ( 0.0000000 0.0000000 0.0943309), wk = 0.0027933 k( 159) = ( 0.0000000 0.0000000 0.1061222), wk = 0.0027933 k( 160) = ( 0.0000000 0.0000000 0.1179136), wk = 0.0027933 k( 161) = ( 0.0000000 0.0000000 0.1297049), wk = 0.0027933 k( 162) = ( 0.0000000 0.0000000 0.1414963), wk = 0.0027933 k( 163) = ( 0.0000000 0.0000000 0.1532876), wk = 0.0027933 k( 164) = ( 0.0000000 0.0000000 0.1650790), wk = 0.0027933 k( 165) = ( 0.0000000 0.0000000 0.1768704), wk = 0.0027933 k( 166) = ( 0.0000000 0.0000000 0.1886617), wk = 0.0027933 k( 167) = ( 0.0000000 0.0000000 0.2004531), wk = 0.0027933 k( 168) = ( 0.0000000 0.0000000 0.2122444), wk = 0.0027933 k( 169) = ( 0.0000000 0.0000000 0.2240358), wk = 0.0027933 k( 170) = ( 0.0000000 0.0000000 0.2240358), wk = 0.0027933 k( 171) = ( 0.0000000 0.0116279 0.2240358), wk = 0.0027933 k( 172) = ( 0.0000000 0.0232558 0.2240358), wk = 0.0027933 k( 173) = ( 0.0000000 0.0348837 0.2240358), wk = 0.0027933 k( 174) = ( 0.0000000 0.0465116 0.2240358), wk = 0.0027933 k( 175) = ( 0.0000000 0.0581395 0.2240358), wk = 0.0027933 k( 176) = ( 0.0000000 0.0697674 0.2240358), wk = 0.0027933 k( 177) = ( 0.0000000 0.0813954 0.2240358), wk = 0.0027933 k( 178) = ( 0.0000000 0.0930233 0.2240358), wk = 0.0027933 k( 179) = ( 0.0000000 0.1046512 0.2240358), wk = 0.0027933 k( 180) = ( 0.0000000 0.1162791 0.2240358), wk = 0.0027933 k( 181) = ( 0.0000000 0.1279070 0.2240358), wk = 0.0027933 k( 182) = ( 0.0000000 0.1395349 0.2240358), wk = 0.0027933 k( 183) = ( 0.0000000 0.1511628 0.2240358), wk = 0.0027933 k( 184) = ( 0.0000000 0.1627907 0.2240358), wk = 0.0027933 k( 185) = ( 0.0000000 0.1744186 0.2240358), wk = 0.0027933 k( 186) = ( 0.0000000 0.1860465 0.2240358), wk = 0.0027933 k( 187) = ( 0.0000000 0.1976744 0.2240358), wk = 0.0027933 k( 188) = ( 0.0000000 0.2093023 0.2240358), wk = 0.0027933 k( 189) = ( 0.0000000 0.2209302 0.2240358), wk = 0.0027933 k( 190) = ( 0.0000000 0.2325581 0.2240358), wk = 0.0027933 k( 191) = ( 0.0000000 0.2441860 0.2240358), wk = 0.0027933 k( 192) = ( 0.0000000 0.2558140 0.2240358), wk = 0.0027933 k( 193) = ( 0.0000000 0.2674419 0.2240358), wk = 0.0027933 k( 194) = ( 0.0000000 0.2790698 0.2240358), wk = 0.0027933 k( 195) = ( 0.0000000 0.2906977 0.2240358), wk = 0.0027933 k( 196) = ( 0.0000000 0.3023256 0.2240358), wk = 0.0027933 k( 197) = ( 0.0000000 0.3139535 0.2240358), wk = 0.0027933 k( 198) = ( 0.0000000 0.3255814 0.2240358), wk = 0.0027933 k( 199) = ( 0.0000000 0.3372093 0.2240358), wk = 0.0027933 k( 200) = ( 0.0000000 0.3488372 0.2240358), wk = 0.0027933 k( 201) = ( 0.0000000 0.3604651 0.2240358), wk = 0.0027933 k( 202) = ( 0.0000000 0.3720930 0.2240358), wk = 0.0027933 k( 203) = ( 0.0000000 0.3837209 0.2240358), wk = 0.0027933 k( 204) = ( 0.0000000 0.3953488 0.2240358), wk = 0.0027933 k( 205) = ( 0.0000000 0.4069767 0.2240358), wk = 0.0027933 k( 206) = ( 0.0000000 0.4186047 0.2240358), wk = 0.0027933 k( 207) = ( 0.0000000 0.4302326 0.2240358), wk = 0.0027933 k( 208) = ( 0.0000000 0.4418605 0.2240358), wk = 0.0027933 k( 209) = ( 0.0000000 0.4534884 0.2240358), wk = 0.0027933 k( 210) = ( 0.0000000 0.4651163 0.2240358), wk = 0.0027933 k( 211) = ( 0.0000000 0.4767442 0.2240358), wk = 0.0027933 k( 212) = ( 0.0000000 0.4883721 0.2240358), wk = 0.0027933 k( 213) = ( 0.0000000 0.5000000 0.2240358), wk = 0.0027933 k( 214) = ( 0.0000000 0.5000000 0.2240358), wk = 0.0027933 k( 215) = ( 0.0116279 0.5000000 0.2240358), wk = 0.0027933 k( 216) = ( 0.0232558 0.5000000 0.2240358), wk = 0.0027933 k( 217) = ( 0.0348837 0.5000000 0.2240358), wk = 0.0027933 k( 218) = ( 0.0465116 0.5000000 0.2240358), wk = 0.0027933 k( 219) = ( 0.0581395 0.5000000 0.2240358), wk = 0.0027933 k( 220) = ( 0.0697674 0.5000000 0.2240358), wk = 0.0027933 k( 221) = ( 0.0813954 0.5000000 0.2240358), wk = 0.0027933 k( 222) = ( 0.0930233 0.5000000 0.2240358), wk = 0.0027933 k( 223) = ( 0.1046512 0.5000000 0.2240358), wk = 0.0027933 k( 224) = ( 0.1162791 0.5000000 0.2240358), wk = 0.0027933 k( 225) = ( 0.1279070 0.5000000 0.2240358), wk = 0.0027933 k( 226) = ( 0.1395349 0.5000000 0.2240358), wk = 0.0027933 k( 227) = ( 0.1511628 0.5000000 0.2240358), wk = 0.0027933 k( 228) = ( 0.1627907 0.5000000 0.2240358), wk = 0.0027933 k( 229) = ( 0.1744186 0.5000000 0.2240358), wk = 0.0027933 k( 230) = ( 0.1860465 0.5000000 0.2240358), wk = 0.0027933 k( 231) = ( 0.1976744 0.5000000 0.2240358), wk = 0.0027933 k( 232) = ( 0.2093023 0.5000000 0.2240358), wk = 0.0027933 k( 233) = ( 0.2209302 0.5000000 0.2240358), wk = 0.0027933 k( 234) = ( 0.2325581 0.5000000 0.2240358), wk = 0.0027933 k( 235) = ( 0.2441860 0.5000000 0.2240358), wk = 0.0027933 k( 236) = ( 0.2558140 0.5000000 0.2240358), wk = 0.0027933 k( 237) = ( 0.2674419 0.5000000 0.2240358), wk = 0.0027933 k( 238) = ( 0.2790698 0.5000000 0.2240358), wk = 0.0027933 k( 239) = ( 0.2906977 0.5000000 0.2240358), wk = 0.0027933 k( 240) = ( 0.3023256 0.5000000 0.2240358), wk = 0.0027933 k( 241) = ( 0.3139535 0.5000000 0.2240358), wk = 0.0027933 k( 242) = ( 0.3255814 0.5000000 0.2240358), wk = 0.0027933 k( 243) = ( 0.3372093 0.5000000 0.2240358), wk = 0.0027933 k( 244) = ( 0.3488372 0.5000000 0.2240358), wk = 0.0027933 k( 245) = ( 0.3604651 0.5000000 0.2240358), wk = 0.0027933 k( 246) = ( 0.3720930 0.5000000 0.2240358), wk = 0.0027933 k( 247) = ( 0.3837209 0.5000000 0.2240358), wk = 0.0027933 k( 248) = ( 0.3953488 0.5000000 0.2240358), wk = 0.0027933 k( 249) = ( 0.4069767 0.5000000 0.2240358), wk = 0.0027933 k( 250) = ( 0.4186047 0.5000000 0.2240358), wk = 0.0027933 k( 251) = ( 0.4302326 0.5000000 0.2240358), wk = 0.0027933 k( 252) = ( 0.4418605 0.5000000 0.2240358), wk = 0.0027933 k( 253) = ( 0.4534884 0.5000000 0.2240358), wk = 0.0027933 k( 254) = ( 0.4651163 0.5000000 0.2240358), wk = 0.0027933 k( 255) = ( 0.4767442 0.5000000 0.2240358), wk = 0.0027933 k( 256) = ( 0.4883721 0.5000000 0.2240358), wk = 0.0027933 k( 257) = ( 0.5000000 0.5000000 0.2240358), wk = 0.0027933 k( 258) = ( 0.5000000 0.5000000 0.2240358), wk = 0.0027933 k( 259) = ( 0.4916667 0.4916667 0.2240358), wk = 0.0027933 k( 260) = ( 0.4833333 0.4833333 0.2240358), wk = 0.0027933 k( 261) = ( 0.4750000 0.4750000 0.2240358), wk = 0.0027933 k( 262) = ( 0.4666667 0.4666667 0.2240358), wk = 0.0027933 k( 263) = ( 0.4583333 0.4583333 0.2240358), wk = 0.0027933 k( 264) = ( 0.4500000 0.4500000 0.2240358), wk = 0.0027933 k( 265) = ( 0.4416667 0.4416667 0.2240358), wk = 0.0027933 k( 266) = ( 0.4333333 0.4333333 0.2240358), wk = 0.0027933 k( 267) = ( 0.4250000 0.4250000 0.2240358), wk = 0.0027933 k( 268) = ( 0.4166667 0.4166667 0.2240358), wk = 0.0027933 k( 269) = ( 0.4083333 0.4083333 0.2240358), wk = 0.0027933 k( 270) = ( 0.4000000 0.4000000 0.2240358), wk = 0.0027933 k( 271) = ( 0.3916667 0.3916667 0.2240358), wk = 0.0027933 k( 272) = ( 0.3833333 0.3833333 0.2240358), wk = 0.0027933 k( 273) = ( 0.3750000 0.3750000 0.2240358), wk = 0.0027933 k( 274) = ( 0.3666667 0.3666667 0.2240358), wk = 0.0027933 k( 275) = ( 0.3583333 0.3583333 0.2240358), wk = 0.0027933 k( 276) = ( 0.3500000 0.3500000 0.2240358), wk = 0.0027933 k( 277) = ( 0.3416667 0.3416667 0.2240358), wk = 0.0027933 k( 278) = ( 0.3333333 0.3333333 0.2240358), wk = 0.0027933 k( 279) = ( 0.3250000 0.3250000 0.2240358), wk = 0.0027933 k( 280) = ( 0.3166667 0.3166667 0.2240358), wk = 0.0027933 k( 281) = ( 0.3083333 0.3083333 0.2240358), wk = 0.0027933 k( 282) = ( 0.3000000 0.3000000 0.2240358), wk = 0.0027933 k( 283) = ( 0.2916667 0.2916667 0.2240358), wk = 0.0027933 k( 284) = ( 0.2833333 0.2833333 0.2240358), wk = 0.0027933 k( 285) = ( 0.2750000 0.2750000 0.2240358), wk = 0.0027933 k( 286) = ( 0.2666667 0.2666667 0.2240358), wk = 0.0027933 k( 287) = ( 0.2583333 0.2583333 0.2240358), wk = 0.0027933 k( 288) = ( 0.2500000 0.2500000 0.2240358), wk = 0.0027933 k( 289) = ( 0.2416667 0.2416667 0.2240358), wk = 0.0027933 k( 290) = ( 0.2333333 0.2333333 0.2240358), wk = 0.0027933 k( 291) = ( 0.2250000 0.2250000 0.2240358), wk = 0.0027933 k( 292) = ( 0.2166667 0.2166667 0.2240358), wk = 0.0027933 k( 293) = ( 0.2083333 0.2083333 0.2240358), wk = 0.0027933 k( 294) = ( 0.2000000 0.2000000 0.2240358), wk = 0.0027933 k( 295) = ( 0.1916667 0.1916667 0.2240358), wk = 0.0027933 k( 296) = ( 0.1833333 0.1833333 0.2240358), wk = 0.0027933 k( 297) = ( 0.1750000 0.1750000 0.2240358), wk = 0.0027933 k( 298) = ( 0.1666667 0.1666667 0.2240358), wk = 0.0027933 k( 299) = ( 0.1583333 0.1583333 0.2240358), wk = 0.0027933 k( 300) = ( 0.1500000 0.1500000 0.2240358), wk = 0.0027933 k( 301) = ( 0.1416667 0.1416667 0.2240358), wk = 0.0027933 k( 302) = ( 0.1333333 0.1333333 0.2240358), wk = 0.0027933 k( 303) = ( 0.1250000 0.1250000 0.2240358), wk = 0.0027933 k( 304) = ( 0.1166667 0.1166667 0.2240358), wk = 0.0027933 k( 305) = ( 0.1083333 0.1083333 0.2240358), wk = 0.0027933 k( 306) = ( 0.1000000 0.1000000 0.2240358), wk = 0.0027933 k( 307) = ( 0.0916667 0.0916667 0.2240358), wk = 0.0027933 k( 308) = ( 0.0833333 0.0833333 0.2240358), wk = 0.0027933 k( 309) = ( 0.0750000 0.0750000 0.2240358), wk = 0.0027933 k( 310) = ( 0.0666667 0.0666667 0.2240358), wk = 0.0027933 k( 311) = ( 0.0583333 0.0583333 0.2240358), wk = 0.0027933 k( 312) = ( 0.0500000 0.0500000 0.2240358), wk = 0.0027933 k( 313) = ( 0.0416667 0.0416667 0.2240358), wk = 0.0027933 k( 314) = ( 0.0333333 0.0333333 0.2240358), wk = 0.0027933 k( 315) = ( 0.0250000 0.0250000 0.2240358), wk = 0.0027933 k( 316) = ( 0.0166667 0.0166667 0.2240358), wk = 0.0027933 k( 317) = ( 0.0083333 0.0083333 0.2240358), wk = 0.0027933 k( 318) = ( 0.0000000 0.0000000 0.2240358), wk = 0.0027933 k( 319) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027933 k( 320) = ( 0.0000000 0.5000000 0.0117914), wk = 0.0027933 k( 321) = ( 0.0000000 0.5000000 0.0235827), wk = 0.0027933 k( 322) = ( 0.0000000 0.5000000 0.0353741), wk = 0.0027933 k( 323) = ( 0.0000000 0.5000000 0.0471654), wk = 0.0027933 k( 324) = ( 0.0000000 0.5000000 0.0589568), wk = 0.0027933 k( 325) = ( 0.0000000 0.5000000 0.0707481), wk = 0.0027933 k( 326) = ( 0.0000000 0.5000000 0.0825395), wk = 0.0027933 k( 327) = ( 0.0000000 0.5000000 0.0943309), wk = 0.0027933 k( 328) = ( 0.0000000 0.5000000 0.1061222), wk = 0.0027933 k( 329) = ( 0.0000000 0.5000000 0.1179136), wk = 0.0027933 k( 330) = ( 0.0000000 0.5000000 0.1297049), wk = 0.0027933 k( 331) = ( 0.0000000 0.5000000 0.1414963), wk = 0.0027933 k( 332) = ( 0.0000000 0.5000000 0.1532876), wk = 0.0027933 k( 333) = ( 0.0000000 0.5000000 0.1650790), wk = 0.0027933 k( 334) = ( 0.0000000 0.5000000 0.1768704), wk = 0.0027933 k( 335) = ( 0.0000000 0.5000000 0.1886617), wk = 0.0027933 k( 336) = ( 0.0000000 0.5000000 0.2004531), wk = 0.0027933 k( 337) = ( 0.0000000 0.5000000 0.2122444), wk = 0.0027933 k( 338) = ( 0.0000000 0.5000000 0.2240358), wk = 0.0027933 k( 339) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027933 k( 340) = ( 0.5000000 0.5000000 0.0117914), wk = 0.0027933 k( 341) = ( 0.5000000 0.5000000 0.0235827), wk = 0.0027933 k( 342) = ( 0.5000000 0.5000000 0.0353741), wk = 0.0027933 k( 343) = ( 0.5000000 0.5000000 0.0471654), wk = 0.0027933 k( 344) = ( 0.5000000 0.5000000 0.0589568), wk = 0.0027933 k( 345) = ( 0.5000000 0.5000000 0.0707481), wk = 0.0027933 k( 346) = ( 0.5000000 0.5000000 0.0825395), wk = 0.0027933 k( 347) = ( 0.5000000 0.5000000 0.0943309), wk = 0.0027933 k( 348) = ( 0.5000000 0.5000000 0.1061222), wk = 0.0027933 k( 349) = ( 0.5000000 0.5000000 0.1179136), wk = 0.0027933 k( 350) = ( 0.5000000 0.5000000 0.1297049), wk = 0.0027933 k( 351) = ( 0.5000000 0.5000000 0.1414963), wk = 0.0027933 k( 352) = ( 0.5000000 0.5000000 0.1532876), wk = 0.0027933 k( 353) = ( 0.5000000 0.5000000 0.1650790), wk = 0.0027933 k( 354) = ( 0.5000000 0.5000000 0.1768704), wk = 0.0027933 k( 355) = ( 0.5000000 0.5000000 0.1886617), wk = 0.0027933 k( 356) = ( 0.5000000 0.5000000 0.2004531), wk = 0.0027933 k( 357) = ( 0.5000000 0.5000000 0.2122444), wk = 0.0027933 k( 358) = ( 0.5000000 0.5000000 0.2240358), wk = 0.0027933 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027933 k( 2) = ( 0.0000000 0.0116279 -0.0000000), wk = 0.0027933 k( 3) = ( 0.0000000 0.0232558 -0.0000000), wk = 0.0027933 k( 4) = ( 0.0000000 0.0348837 -0.0000000), wk = 0.0027933 k( 5) = ( 0.0000000 0.0465116 -0.0000000), wk = 0.0027933 k( 6) = ( 0.0000000 0.0581395 -0.0000000), wk = 0.0027933 k( 7) = ( 0.0000000 0.0697674 -0.0000000), wk = 0.0027933 k( 8) = ( 0.0000000 0.0813954 -0.0000000), wk = 0.0027933 k( 9) = ( 0.0000000 0.0930233 -0.0000000), wk = 0.0027933 k( 10) = ( 0.0000000 0.1046512 -0.0000000), wk = 0.0027933 k( 11) = ( 0.0000000 0.1162791 -0.0000000), wk = 0.0027933 k( 12) = ( 0.0000000 0.1279070 -0.0000000), wk = 0.0027933 k( 13) = ( 0.0000000 0.1395349 -0.0000000), wk = 0.0027933 k( 14) = ( 0.0000000 0.1511628 -0.0000000), wk = 0.0027933 k( 15) = ( 0.0000000 0.1627907 -0.0000000), wk = 0.0027933 k( 16) = ( 0.0000000 0.1744186 -0.0000000), wk = 0.0027933 k( 17) = ( 0.0000000 0.1860465 -0.0000000), wk = 0.0027933 k( 18) = ( 0.0000000 0.1976744 -0.0000000), wk = 0.0027933 k( 19) = ( 0.0000000 0.2093023 -0.0000000), wk = 0.0027933 k( 20) = ( 0.0000000 0.2209302 -0.0000000), wk = 0.0027933 k( 21) = ( 0.0000000 0.2325581 -0.0000000), wk = 0.0027933 k( 22) = ( 0.0000000 0.2441860 -0.0000000), wk = 0.0027933 k( 23) = ( 0.0000000 0.2558140 -0.0000000), wk = 0.0027933 k( 24) = ( 0.0000000 0.2674419 -0.0000000), wk = 0.0027933 k( 25) = ( 0.0000000 0.2790698 -0.0000000), wk = 0.0027933 k( 26) = ( 0.0000000 0.2906977 -0.0000000), wk = 0.0027933 k( 27) = ( 0.0000000 0.3023256 -0.0000000), wk = 0.0027933 k( 28) = ( 0.0000000 0.3139535 0.0000000), wk = 0.0027933 k( 29) = ( 0.0000000 0.3255814 -0.0000000), wk = 0.0027933 k( 30) = ( 0.0000000 0.3372093 -0.0000000), wk = 0.0027933 k( 31) = ( 0.0000000 0.3488372 -0.0000000), wk = 0.0027933 k( 32) = ( 0.0000000 0.3604651 -0.0000000), wk = 0.0027933 k( 33) = ( 0.0000000 0.3720930 -0.0000000), wk = 0.0027933 k( 34) = ( 0.0000000 0.3837209 -0.0000000), wk = 0.0027933 k( 35) = ( 0.0000000 0.3953488 -0.0000000), wk = 0.0027933 k( 36) = ( 0.0000000 0.4069767 -0.0000000), wk = 0.0027933 k( 37) = ( 0.0000000 0.4186047 -0.0000000), wk = 0.0027933 k( 38) = ( 0.0000000 0.4302326 -0.0000000), wk = 0.0027933 k( 39) = ( 0.0000000 0.4418605 0.0000000), wk = 0.0027933 k( 40) = ( 0.0000000 0.4534884 -0.0000000), wk = 0.0027933 k( 41) = ( 0.0000000 0.4651163 -0.0000000), wk = 0.0027933 k( 42) = ( 0.0000000 0.4767442 -0.0000000), wk = 0.0027933 k( 43) = ( 0.0000000 0.4883721 -0.0000000), wk = 0.0027933 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027933 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027933 k( 46) = ( 0.0116279 0.5000000 -0.0000000), wk = 0.0027933 k( 47) = ( 0.0232558 0.5000000 -0.0000000), wk = 0.0027933 k( 48) = ( 0.0348837 0.5000000 -0.0000000), wk = 0.0027933 k( 49) = ( 0.0465116 0.5000000 -0.0000000), wk = 0.0027933 k( 50) = ( 0.0581395 0.5000000 -0.0000000), wk = 0.0027933 k( 51) = ( 0.0697674 0.5000000 0.0000000), wk = 0.0027933 k( 52) = ( 0.0813954 0.5000000 -0.0000000), wk = 0.0027933 k( 53) = ( 0.0930233 0.5000000 0.0000000), wk = 0.0027933 k( 54) = ( 0.1046512 0.5000000 -0.0000000), wk = 0.0027933 k( 55) = ( 0.1162791 0.5000000 -0.0000000), wk = 0.0027933 k( 56) = ( 0.1279070 0.5000000 0.0000000), wk = 0.0027933 k( 57) = ( 0.1395349 0.5000000 -0.0000000), wk = 0.0027933 k( 58) = ( 0.1511628 0.5000000 -0.0000000), wk = 0.0027933 k( 59) = ( 0.1627907 0.5000000 -0.0000000), wk = 0.0027933 k( 60) = ( 0.1744186 0.5000000 -0.0000000), wk = 0.0027933 k( 61) = ( 0.1860465 0.5000000 0.0000000), wk = 0.0027933 k( 62) = ( 0.1976744 0.5000000 -0.0000000), wk = 0.0027933 k( 63) = ( 0.2093023 0.5000000 0.0000000), wk = 0.0027933 k( 64) = ( 0.2209302 0.5000000 -0.0000000), wk = 0.0027933 k( 65) = ( 0.2325581 0.5000000 -0.0000000), wk = 0.0027933 k( 66) = ( 0.2441860 0.5000000 -0.0000000), wk = 0.0027933 k( 67) = ( 0.2558140 0.5000000 0.0000000), wk = 0.0027933 k( 68) = ( 0.2674419 0.5000000 -0.0000000), wk = 0.0027933 k( 69) = ( 0.2790698 0.5000000 -0.0000000), wk = 0.0027933 k( 70) = ( 0.2906977 0.5000000 -0.0000000), wk = 0.0027933 k( 71) = ( 0.3023256 0.5000000 -0.0000000), wk = 0.0027933 k( 72) = ( 0.3139535 0.5000000 -0.0000000), wk = 0.0027933 k( 73) = ( 0.3255814 0.5000000 -0.0000000), wk = 0.0027933 k( 74) = ( 0.3372093 0.5000000 -0.0000000), wk = 0.0027933 k( 75) = ( 0.3488372 0.5000000 -0.0000000), wk = 0.0027933 k( 76) = ( 0.3604651 0.5000000 -0.0000000), wk = 0.0027933 k( 77) = ( 0.3720930 0.5000000 -0.0000000), wk = 0.0027933 k( 78) = ( 0.3837209 0.5000000 -0.0000000), wk = 0.0027933 k( 79) = ( 0.3953488 0.5000000 -0.0000000), wk = 0.0027933 k( 80) = ( 0.4069767 0.5000000 -0.0000000), wk = 0.0027933 k( 81) = ( 0.4186047 0.5000000 -0.0000000), wk = 0.0027933 k( 82) = ( 0.4302326 0.5000000 -0.0000000), wk = 0.0027933 k( 83) = ( 0.4418605 0.5000000 -0.0000000), wk = 0.0027933 k( 84) = ( 0.4534884 0.5000000 -0.0000000), wk = 0.0027933 k( 85) = ( 0.4651163 0.5000000 -0.0000000), wk = 0.0027933 k( 86) = ( 0.4767442 0.5000000 -0.0000000), wk = 0.0027933 k( 87) = ( 0.4883721 0.5000000 -0.0000000), wk = 0.0027933 k( 88) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027933 k( 89) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027933 k( 90) = ( 0.4916667 0.4916667 -0.0000000), wk = 0.0027933 k( 91) = ( 0.4833333 0.4833333 -0.0000000), wk = 0.0027933 k( 92) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0027933 k( 93) = ( 0.4666667 0.4666667 -0.0000000), wk = 0.0027933 k( 94) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0027933 k( 95) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0027933 k( 96) = ( 0.4416667 0.4416667 -0.0000000), wk = 0.0027933 k( 97) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0027933 k( 98) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0027933 k( 99) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0027933 k( 100) = ( 0.4083333 0.4083333 -0.0000000), wk = 0.0027933 k( 101) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0027933 k( 102) = ( 0.3916667 0.3916667 -0.0000000), wk = 0.0027933 k( 103) = ( 0.3833333 0.3833333 -0.0000000), wk = 0.0027933 k( 104) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0027933 k( 105) = ( 0.3666667 0.3666667 0.0000000), wk = 0.0027933 k( 106) = ( 0.3583333 0.3583333 -0.0000000), wk = 0.0027933 k( 107) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0027933 k( 108) = ( 0.3416667 0.3416667 -0.0000000), wk = 0.0027933 k( 109) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027933 k( 110) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0027933 k( 111) = ( 0.3166667 0.3166667 -0.0000000), wk = 0.0027933 k( 112) = ( 0.3083333 0.3083333 -0.0000000), wk = 0.0027933 k( 113) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0027933 k( 114) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0027933 k( 115) = ( 0.2833333 0.2833333 -0.0000000), wk = 0.0027933 k( 116) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0027933 k( 117) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0027933 k( 118) = ( 0.2583333 0.2583333 -0.0000000), wk = 0.0027933 k( 119) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027933 k( 120) = ( 0.2416667 0.2416667 -0.0000000), wk = 0.0027933 k( 121) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0027933 k( 122) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0027933 k( 123) = ( 0.2166667 0.2166667 -0.0000000), wk = 0.0027933 k( 124) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0027933 k( 125) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0027933 k( 126) = ( 0.1916667 0.1916667 -0.0000000), wk = 0.0027933 k( 127) = ( 0.1833333 0.1833333 -0.0000000), wk = 0.0027933 k( 128) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0027933 k( 129) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027933 k( 130) = ( 0.1583333 0.1583333 -0.0000000), wk = 0.0027933 k( 131) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0027933 k( 132) = ( 0.1416667 0.1416667 0.0000000), wk = 0.0027933 k( 133) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0027933 k( 134) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0027933 k( 135) = ( 0.1166667 0.1166667 -0.0000000), wk = 0.0027933 k( 136) = ( 0.1083333 0.1083333 -0.0000000), wk = 0.0027933 k( 137) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0027933 k( 138) = ( 0.0916667 0.0916667 -0.0000000), wk = 0.0027933 k( 139) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0027933 k( 140) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0027933 k( 141) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0027933 k( 142) = ( 0.0583333 0.0583333 -0.0000000), wk = 0.0027933 k( 143) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0027933 k( 144) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0027933 k( 145) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0027933 k( 146) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0027933 k( 147) = ( 0.0166667 0.0166667 0.0000000), wk = 0.0027933 k( 148) = ( 0.0083333 0.0083333 -0.0000000), wk = 0.0027933 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027933 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027933 k( 151) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0027933 k( 152) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0027933 k( 153) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0027933 k( 154) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0027933 k( 155) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0027933 k( 156) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0027933 k( 157) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0027933 k( 158) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0027933 k( 159) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0027933 k( 160) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0027933 k( 161) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0027933 k( 162) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0027933 k( 163) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0027933 k( 164) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0027933 k( 165) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0027933 k( 166) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0027933 k( 167) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0027933 k( 168) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0027933 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027933 k( 170) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027933 k( 171) = ( 0.0000000 0.0116279 0.5000000), wk = 0.0027933 k( 172) = ( 0.0000000 0.0232558 0.5000000), wk = 0.0027933 k( 173) = ( 0.0000000 0.0348837 0.5000000), wk = 0.0027933 k( 174) = ( 0.0000000 0.0465116 0.5000000), wk = 0.0027933 k( 175) = ( 0.0000000 0.0581395 0.5000000), wk = 0.0027933 k( 176) = ( 0.0000000 0.0697674 0.5000000), wk = 0.0027933 k( 177) = ( 0.0000000 0.0813954 0.5000000), wk = 0.0027933 k( 178) = ( 0.0000000 0.0930233 0.5000000), wk = 0.0027933 k( 179) = ( 0.0000000 0.1046512 0.5000000), wk = 0.0027933 k( 180) = ( 0.0000000 0.1162791 0.5000000), wk = 0.0027933 k( 181) = ( 0.0000000 0.1279070 0.5000000), wk = 0.0027933 k( 182) = ( 0.0000000 0.1395349 0.5000000), wk = 0.0027933 k( 183) = ( 0.0000000 0.1511628 0.5000000), wk = 0.0027933 k( 184) = ( 0.0000000 0.1627907 0.5000000), wk = 0.0027933 k( 185) = ( 0.0000000 0.1744186 0.5000000), wk = 0.0027933 k( 186) = ( 0.0000000 0.1860465 0.5000000), wk = 0.0027933 k( 187) = ( 0.0000000 0.1976744 0.5000000), wk = 0.0027933 k( 188) = ( 0.0000000 0.2093023 0.5000000), wk = 0.0027933 k( 189) = ( 0.0000000 0.2209302 0.5000000), wk = 0.0027933 k( 190) = ( 0.0000000 0.2325581 0.5000000), wk = 0.0027933 k( 191) = ( 0.0000000 0.2441860 0.5000000), wk = 0.0027933 k( 192) = ( 0.0000000 0.2558140 0.5000000), wk = 0.0027933 k( 193) = ( 0.0000000 0.2674419 0.5000000), wk = 0.0027933 k( 194) = ( 0.0000000 0.2790698 0.5000000), wk = 0.0027933 k( 195) = ( 0.0000000 0.2906977 0.5000000), wk = 0.0027933 k( 196) = ( 0.0000000 0.3023256 0.5000000), wk = 0.0027933 k( 197) = ( 0.0000000 0.3139535 0.5000000), wk = 0.0027933 k( 198) = ( 0.0000000 0.3255814 0.5000000), wk = 0.0027933 k( 199) = ( 0.0000000 0.3372093 0.5000000), wk = 0.0027933 k( 200) = ( 0.0000000 0.3488372 0.5000000), wk = 0.0027933 k( 201) = ( 0.0000000 0.3604651 0.5000000), wk = 0.0027933 k( 202) = ( 0.0000000 0.3720930 0.5000000), wk = 0.0027933 k( 203) = ( 0.0000000 0.3837209 0.5000000), wk = 0.0027933 k( 204) = ( 0.0000000 0.3953488 0.5000000), wk = 0.0027933 k( 205) = ( 0.0000000 0.4069767 0.5000000), wk = 0.0027933 k( 206) = ( 0.0000000 0.4186047 0.5000000), wk = 0.0027933 k( 207) = ( 0.0000000 0.4302326 0.5000000), wk = 0.0027933 k( 208) = ( 0.0000000 0.4418605 0.5000000), wk = 0.0027933 k( 209) = ( 0.0000000 0.4534884 0.5000000), wk = 0.0027933 k( 210) = ( 0.0000000 0.4651163 0.5000000), wk = 0.0027933 k( 211) = ( 0.0000000 0.4767442 0.5000000), wk = 0.0027933 k( 212) = ( 0.0000000 0.4883721 0.5000000), wk = 0.0027933 k( 213) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027933 k( 214) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027933 k( 215) = ( 0.0116279 0.5000000 0.5000000), wk = 0.0027933 k( 216) = ( 0.0232558 0.5000000 0.5000000), wk = 0.0027933 k( 217) = ( 0.0348837 0.5000000 0.5000000), wk = 0.0027933 k( 218) = ( 0.0465116 0.5000000 0.5000000), wk = 0.0027933 k( 219) = ( 0.0581395 0.5000000 0.5000000), wk = 0.0027933 k( 220) = ( 0.0697674 0.5000000 0.5000000), wk = 0.0027933 k( 221) = ( 0.0813954 0.5000000 0.5000000), wk = 0.0027933 k( 222) = ( 0.0930233 0.5000000 0.5000000), wk = 0.0027933 k( 223) = ( 0.1046512 0.5000000 0.5000000), wk = 0.0027933 k( 224) = ( 0.1162791 0.5000000 0.5000000), wk = 0.0027933 k( 225) = ( 0.1279070 0.5000000 0.5000000), wk = 0.0027933 k( 226) = ( 0.1395349 0.5000000 0.5000000), wk = 0.0027933 k( 227) = ( 0.1511628 0.5000000 0.5000000), wk = 0.0027933 k( 228) = ( 0.1627907 0.5000000 0.5000000), wk = 0.0027933 k( 229) = ( 0.1744186 0.5000000 0.5000000), wk = 0.0027933 k( 230) = ( 0.1860465 0.5000000 0.5000000), wk = 0.0027933 k( 231) = ( 0.1976744 0.5000000 0.5000000), wk = 0.0027933 k( 232) = ( 0.2093023 0.5000000 0.5000000), wk = 0.0027933 k( 233) = ( 0.2209302 0.5000000 0.5000000), wk = 0.0027933 k( 234) = ( 0.2325581 0.5000000 0.5000000), wk = 0.0027933 k( 235) = ( 0.2441860 0.5000000 0.5000000), wk = 0.0027933 k( 236) = ( 0.2558140 0.5000000 0.5000000), wk = 0.0027933 k( 237) = ( 0.2674419 0.5000000 0.5000000), wk = 0.0027933 k( 238) = ( 0.2790698 0.5000000 0.5000000), wk = 0.0027933 k( 239) = ( 0.2906977 0.5000000 0.5000000), wk = 0.0027933 k( 240) = ( 0.3023256 0.5000000 0.5000000), wk = 0.0027933 k( 241) = ( 0.3139535 0.5000000 0.5000000), wk = 0.0027933 k( 242) = ( 0.3255814 0.5000000 0.5000000), wk = 0.0027933 k( 243) = ( 0.3372093 0.5000000 0.5000000), wk = 0.0027933 k( 244) = ( 0.3488372 0.5000000 0.5000000), wk = 0.0027933 k( 245) = ( 0.3604651 0.5000000 0.5000000), wk = 0.0027933 k( 246) = ( 0.3720930 0.5000000 0.5000000), wk = 0.0027933 k( 247) = ( 0.3837209 0.5000000 0.5000000), wk = 0.0027933 k( 248) = ( 0.3953488 0.5000000 0.5000000), wk = 0.0027933 k( 249) = ( 0.4069767 0.5000000 0.5000000), wk = 0.0027933 k( 250) = ( 0.4186047 0.5000000 0.5000000), wk = 0.0027933 k( 251) = ( 0.4302326 0.5000000 0.5000000), wk = 0.0027933 k( 252) = ( 0.4418605 0.5000000 0.5000000), wk = 0.0027933 k( 253) = ( 0.4534884 0.5000000 0.5000000), wk = 0.0027933 k( 254) = ( 0.4651163 0.5000000 0.5000000), wk = 0.0027933 k( 255) = ( 0.4767442 0.5000000 0.5000000), wk = 0.0027933 k( 256) = ( 0.4883721 0.5000000 0.5000000), wk = 0.0027933 k( 257) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027933 k( 258) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027933 k( 259) = ( 0.4916667 0.4916667 0.5000000), wk = 0.0027933 k( 260) = ( 0.4833333 0.4833333 0.5000000), wk = 0.0027933 k( 261) = ( 0.4750000 0.4750000 0.5000000), wk = 0.0027933 k( 262) = ( 0.4666667 0.4666667 0.5000000), wk = 0.0027933 k( 263) = ( 0.4583333 0.4583333 0.5000000), wk = 0.0027933 k( 264) = ( 0.4500000 0.4500000 0.5000000), wk = 0.0027933 k( 265) = ( 0.4416667 0.4416667 0.5000000), wk = 0.0027933 k( 266) = ( 0.4333333 0.4333333 0.5000000), wk = 0.0027933 k( 267) = ( 0.4250000 0.4250000 0.5000000), wk = 0.0027933 k( 268) = ( 0.4166667 0.4166667 0.5000000), wk = 0.0027933 k( 269) = ( 0.4083333 0.4083333 0.5000000), wk = 0.0027933 k( 270) = ( 0.4000000 0.4000000 0.5000000), wk = 0.0027933 k( 271) = ( 0.3916667 0.3916667 0.5000000), wk = 0.0027933 k( 272) = ( 0.3833333 0.3833333 0.5000000), wk = 0.0027933 k( 273) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0027933 k( 274) = ( 0.3666667 0.3666667 0.5000000), wk = 0.0027933 k( 275) = ( 0.3583333 0.3583333 0.5000000), wk = 0.0027933 k( 276) = ( 0.3500000 0.3500000 0.5000000), wk = 0.0027933 k( 277) = ( 0.3416667 0.3416667 0.5000000), wk = 0.0027933 k( 278) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027933 k( 279) = ( 0.3250000 0.3250000 0.5000000), wk = 0.0027933 k( 280) = ( 0.3166667 0.3166667 0.5000000), wk = 0.0027933 k( 281) = ( 0.3083333 0.3083333 0.5000000), wk = 0.0027933 k( 282) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0027933 k( 283) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0027933 k( 284) = ( 0.2833333 0.2833333 0.5000000), wk = 0.0027933 k( 285) = ( 0.2750000 0.2750000 0.5000000), wk = 0.0027933 k( 286) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0027933 k( 287) = ( 0.2583333 0.2583333 0.5000000), wk = 0.0027933 k( 288) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0027933 k( 289) = ( 0.2416667 0.2416667 0.5000000), wk = 0.0027933 k( 290) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0027933 k( 291) = ( 0.2250000 0.2250000 0.5000000), wk = 0.0027933 k( 292) = ( 0.2166667 0.2166667 0.5000000), wk = 0.0027933 k( 293) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0027933 k( 294) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0027933 k( 295) = ( 0.1916667 0.1916667 0.5000000), wk = 0.0027933 k( 296) = ( 0.1833333 0.1833333 0.5000000), wk = 0.0027933 k( 297) = ( 0.1750000 0.1750000 0.5000000), wk = 0.0027933 k( 298) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027933 k( 299) = ( 0.1583333 0.1583333 0.5000000), wk = 0.0027933 k( 300) = ( 0.1500000 0.1500000 0.5000000), wk = 0.0027933 k( 301) = ( 0.1416667 0.1416667 0.5000000), wk = 0.0027933 k( 302) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0027933 k( 303) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0027933 k( 304) = ( 0.1166667 0.1166667 0.5000000), wk = 0.0027933 k( 305) = ( 0.1083333 0.1083333 0.5000000), wk = 0.0027933 k( 306) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0027933 k( 307) = ( 0.0916667 0.0916667 0.5000000), wk = 0.0027933 k( 308) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0027933 k( 309) = ( 0.0750000 0.0750000 0.5000000), wk = 0.0027933 k( 310) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0027933 k( 311) = ( 0.0583333 0.0583333 0.5000000), wk = 0.0027933 k( 312) = ( 0.0500000 0.0500000 0.5000000), wk = 0.0027933 k( 313) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0027933 k( 314) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0027933 k( 315) = ( 0.0250000 0.0250000 0.5000000), wk = 0.0027933 k( 316) = ( 0.0166667 0.0166667 0.5000000), wk = 0.0027933 k( 317) = ( 0.0083333 0.0083333 0.5000000), wk = 0.0027933 k( 318) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027933 k( 319) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027933 k( 320) = ( 0.0000000 0.5000000 0.0263158), wk = 0.0027933 k( 321) = ( 0.0000000 0.5000000 0.0526316), wk = 0.0027933 k( 322) = ( 0.0000000 0.5000000 0.0789474), wk = 0.0027933 k( 323) = ( 0.0000000 0.5000000 0.1052632), wk = 0.0027933 k( 324) = ( 0.0000000 0.5000000 0.1315790), wk = 0.0027933 k( 325) = ( 0.0000000 0.5000000 0.1578947), wk = 0.0027933 k( 326) = ( 0.0000000 0.5000000 0.1842105), wk = 0.0027933 k( 327) = ( 0.0000000 0.5000000 0.2105263), wk = 0.0027933 k( 328) = ( 0.0000000 0.5000000 0.2368421), wk = 0.0027933 k( 329) = ( 0.0000000 0.5000000 0.2631579), wk = 0.0027933 k( 330) = ( 0.0000000 0.5000000 0.2894737), wk = 0.0027933 k( 331) = ( 0.0000000 0.5000000 0.3157895), wk = 0.0027933 k( 332) = ( 0.0000000 0.5000000 0.3421053), wk = 0.0027933 k( 333) = ( 0.0000000 0.5000000 0.3684211), wk = 0.0027933 k( 334) = ( 0.0000000 0.5000000 0.3947368), wk = 0.0027933 k( 335) = ( 0.0000000 0.5000000 0.4210526), wk = 0.0027933 k( 336) = ( 0.0000000 0.5000000 0.4473684), wk = 0.0027933 k( 337) = ( 0.0000000 0.5000000 0.4736842), wk = 0.0027933 k( 338) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027933 k( 339) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027933 k( 340) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0027933 k( 341) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0027933 k( 342) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0027933 k( 343) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0027933 k( 344) = ( 0.5000000 0.5000000 0.1315790), wk = 0.0027933 k( 345) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0027933 k( 346) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0027933 k( 347) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0027933 k( 348) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0027933 k( 349) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0027933 k( 350) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0027933 k( 351) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0027933 k( 352) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0027933 k( 353) = ( 0.5000000 0.5000000 0.3684211), wk = 0.0027933 k( 354) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0027933 k( 355) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0027933 k( 356) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0027933 k( 357) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0027933 k( 358) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027933 Dense grid: 36583 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 272, 36) NL pseudopotentials 0.18 Mb ( 136, 88) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 1013) G-vector shells 0.00 Mb ( 467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 272, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.10 Mb ( 88, 2, 36) The potential is recalculated from file : ./ZrGeSe.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.9 secs Computing kpt #: 8 total cpu time spent up to now is 5.2 secs Computing kpt #: 9 total cpu time spent up to now is 5.6 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.2 secs Computing kpt #: 12 total cpu time spent up to now is 6.5 secs Computing kpt #: 13 total cpu time spent up to now is 6.7 secs Computing kpt #: 14 total cpu time spent up to now is 7.0 secs Computing kpt #: 15 total cpu time spent up to now is 8.1 secs Computing kpt #: 16 total cpu time spent up to now is 8.4 secs Computing kpt #: 17 total cpu time spent up to now is 8.7 secs Computing kpt #: 18 total cpu time spent up to now is 9.0 secs Computing kpt #: 19 total cpu time spent up to now is 9.3 secs Computing kpt #: 20 total cpu time spent up to now is 9.6 secs Computing kpt #: 21 total cpu time spent up to now is 9.9 secs Computing kpt #: 22 total cpu time spent up to now is 10.3 secs Computing kpt #: 23 total cpu time spent up to now is 10.7 secs Computing kpt #: 24 total cpu time spent up to now is 11.1 secs Computing kpt #: 25 total cpu time spent up to now is 11.5 secs Computing kpt #: 26 total cpu time spent up to now is 11.9 secs Computing kpt #: 27 total cpu time spent up to now is 12.2 secs Computing kpt #: 28 total cpu time spent up to now is 12.5 secs Computing kpt #: 29 total cpu time spent up to now is 12.8 secs Computing kpt #: 30 total cpu time spent up to now is 13.1 secs Computing kpt #: 31 total cpu time spent up to now is 13.4 secs Computing kpt #: 32 total cpu time spent up to now is 13.7 secs Computing kpt #: 33 total cpu time spent up to now is 14.0 secs Computing kpt #: 34 total cpu time spent up to now is 14.2 secs Computing kpt #: 35 total cpu time spent up to now is 14.5 secs Computing kpt #: 36 total cpu time spent up to now is 14.8 secs Computing kpt #: 37 total cpu time spent up to now is 15.2 secs Computing kpt #: 38 total cpu time spent up to now is 15.6 secs Computing kpt #: 39 total cpu time spent up to now is 16.1 secs Computing kpt #: 40 total cpu time spent up to now is 16.6 secs Computing kpt #: 41 total cpu time spent up to now is 16.9 secs Computing kpt #: 42 total cpu time spent up to now is 17.3 secs Computing kpt #: 43 total cpu time spent up to now is 17.7 secs Computing kpt #: 44 total cpu time spent up to now is 18.0 secs Computing kpt #: 45 total cpu time spent up to now is 18.4 secs Computing kpt #: 46 total cpu time spent up to now is 18.7 secs Computing kpt #: 47 total cpu time spent up to now is 19.1 secs Computing kpt #: 48 total cpu time spent up to now is 19.4 secs Computing kpt #: 49 total cpu time spent up to now is 19.8 secs Computing kpt #: 50 total cpu time spent up to now is 20.1 secs Computing kpt #: 51 total cpu time spent up to now is 20.4 secs Computing kpt #: 52 total cpu time spent up to now is 20.8 secs Computing kpt #: 53 total cpu time spent up to now is 21.1 secs Computing kpt #: 54 total cpu time spent up to now is 21.5 secs Computing kpt #: 55 total cpu time spent up to now is 21.8 secs Computing kpt #: 56 total cpu time spent up to now is 22.2 secs Computing kpt #: 57 total cpu time spent up to now is 22.5 secs Computing kpt #: 58 total cpu time spent up to now is 22.9 secs Computing kpt #: 59 total cpu time spent up to now is 23.2 secs Computing kpt #: 60 total cpu time spent up to now is 23.5 secs Computing kpt #: 61 total cpu time spent up to now is 23.8 secs Computing kpt #: 62 total cpu time spent up to now is 24.2 secs Computing kpt #: 63 total cpu time spent up to now is 24.6 secs Computing kpt #: 64 total cpu time spent up to now is 24.9 secs Computing kpt #: 65 total cpu time spent up to now is 25.4 secs Computing kpt #: 66 total cpu time spent up to now is 25.8 secs Computing kpt #: 67 total cpu time spent up to now is 26.2 secs Computing kpt #: 68 total cpu time spent up to now is 26.7 secs Computing kpt #: 69 total cpu time spent up to now is 27.1 secs Computing kpt #: 70 total cpu time spent up to now is 27.6 secs Computing kpt #: 71 total cpu time spent up to now is 28.0 secs Computing kpt #: 72 total cpu time spent up to now is 28.5 secs Computing kpt #: 73 total cpu time spent up to now is 29.0 secs Computing kpt #: 74 total cpu time spent up to now is 29.4 secs Computing kpt #: 75 total cpu time spent up to now is 29.9 secs Computing kpt #: 76 total cpu time spent up to now is 30.3 secs Computing kpt #: 77 total cpu time spent up to now is 30.7 secs Computing kpt #: 78 total cpu time spent up to now is 31.1 secs Computing kpt #: 79 total cpu time spent up to now is 31.5 secs Computing kpt #: 80 total cpu time spent up to now is 31.8 secs Computing kpt #: 81 total cpu time spent up to now is 32.2 secs Computing kpt #: 82 total cpu time spent up to now is 32.6 secs Computing kpt #: 83 total cpu time spent up to now is 33.0 secs Computing kpt #: 84 total cpu time spent up to now is 33.3 secs Computing kpt #: 85 total cpu time spent up to now is 33.7 secs Computing kpt #: 86 total cpu time spent up to now is 34.1 secs Computing kpt #: 87 total cpu time spent up to now is 34.5 secs Computing kpt #: 88 total cpu time spent up to now is 34.8 secs Computing kpt #: 89 total cpu time spent up to now is 35.2 secs Computing kpt #: 90 total cpu time spent up to now is 35.5 secs Computing kpt #: 91 total cpu time spent up to now is 35.9 secs Computing kpt #: 92 total cpu time spent up to now is 36.3 secs Computing kpt #: 93 total cpu time spent up to now is 36.6 secs Computing kpt #: 94 total cpu time spent up to now is 37.0 secs Computing kpt #: 95 total cpu time spent up to now is 37.4 secs Computing kpt #: 96 total cpu time spent up to now is 37.8 secs Computing kpt #: 97 total cpu time spent up to now is 38.2 secs Computing kpt #: 98 total cpu time spent up to now is 38.6 secs Computing kpt #: 99 total cpu time spent up to now is 39.2 secs Computing kpt #: 100 total cpu time spent up to now is 39.8 secs Computing kpt #: 101 total cpu time spent up to now is 40.2 secs Computing kpt #: 102 total cpu time spent up to now is 40.7 secs Computing kpt #: 103 total cpu time spent up to now is 41.2 secs Computing kpt #: 104 total cpu time spent up to now is 41.7 secs Computing kpt #: 105 total cpu time spent up to now is 42.1 secs Computing kpt #: 106 total cpu time spent up to now is 42.6 secs Computing kpt #: 107 total cpu time spent up to now is 43.1 secs Computing kpt #: 108 total cpu time spent up to now is 43.6 secs Computing kpt #: 109 total cpu time spent up to now is 44.2 secs Computing kpt #: 110 total cpu time spent up to now is 44.7 secs Computing kpt #: 111 total cpu time spent up to now is 45.2 secs Computing kpt #: 112 total cpu time spent up to now is 45.7 secs Computing kpt #: 113 total cpu time spent up to now is 46.2 secs Computing kpt #: 114 total cpu time spent up to now is 46.6 secs Computing kpt #: 115 total cpu time spent up to now is 47.0 secs Computing kpt #: 116 total cpu time spent up to now is 47.3 secs Computing kpt #: 117 total cpu time spent up to now is 47.6 secs Computing kpt #: 118 total cpu time spent up to now is 47.9 secs Computing kpt #: 119 total cpu time spent up to now is 48.2 secs Computing kpt #: 120 total cpu time spent up to now is 48.5 secs Computing kpt #: 121 total cpu time spent up to now is 48.8 secs Computing kpt #: 122 total cpu time spent up to now is 49.1 secs Computing kpt #: 123 total cpu time spent up to now is 49.4 secs Computing kpt #: 124 total cpu time spent up to now is 49.8 secs Computing kpt #: 125 total cpu time spent up to now is 50.0 secs Computing kpt #: 126 total cpu time spent up to now is 50.3 secs Computing kpt #: 127 total cpu time spent up to now is 50.7 secs Computing kpt #: 128 total cpu time spent up to now is 51.0 secs Computing kpt #: 129 total cpu time spent up to now is 51.5 secs Computing kpt #: 130 total cpu time spent up to now is 52.0 secs Computing kpt #: 131 total cpu time spent up to now is 52.3 secs Computing kpt #: 132 total cpu time spent up to now is 52.6 secs Computing kpt #: 133 total cpu time spent up to now is 52.9 secs Computing kpt #: 134 total cpu time spent up to now is 53.2 secs Computing kpt #: 135 total cpu time spent up to now is 53.5 secs Computing kpt #: 136 total cpu time spent up to now is 53.9 secs Computing kpt #: 137 total cpu time spent up to now is 54.2 secs Computing kpt #: 138 total cpu time spent up to now is 54.6 secs Computing kpt #: 139 total cpu time spent up to now is 55.1 secs Computing kpt #: 140 total cpu time spent up to now is 55.5 secs Computing kpt #: 141 total cpu time spent up to now is 56.2 secs Computing kpt #: 142 total cpu time spent up to now is 56.8 secs Computing kpt #: 143 total cpu time spent up to now is 57.5 secs Computing kpt #: 144 total cpu time spent up to now is 58.1 secs Computing kpt #: 145 total cpu time spent up to now is 58.5 secs Computing kpt #: 146 total cpu time spent up to now is 59.0 secs Computing kpt #: 147 total cpu time spent up to now is 59.5 secs Computing kpt #: 148 total cpu time spent up to now is 59.9 secs Computing kpt #: 149 total cpu time spent up to now is 60.4 secs Computing kpt #: 150 total cpu time spent up to now is 60.8 secs Computing kpt #: 151 total cpu time spent up to now is 61.2 secs Computing kpt #: 152 total cpu time spent up to now is 61.6 secs Computing kpt #: 153 total cpu time spent up to now is 62.1 secs Computing kpt #: 154 total cpu time spent up to now is 62.5 secs Computing kpt #: 155 total cpu time spent up to now is 62.8 secs Computing kpt #: 156 total cpu time spent up to now is 63.3 secs Computing kpt #: 157 total cpu time spent up to now is 63.6 secs Computing kpt #: 158 total cpu time spent up to now is 64.0 secs Computing kpt #: 159 total cpu time spent up to now is 64.3 secs Computing kpt #: 160 total cpu time spent up to now is 64.7 secs Computing kpt #: 161 total cpu time spent up to now is 65.0 secs Computing kpt #: 162 total cpu time spent up to now is 65.3 secs Computing kpt #: 163 total cpu time spent up to now is 65.7 secs Computing kpt #: 164 total cpu time spent up to now is 66.0 secs Computing kpt #: 165 total cpu time spent up to now is 66.3 secs Computing kpt #: 166 total cpu time spent up to now is 66.5 secs Computing kpt #: 167 total cpu time spent up to now is 66.7 secs Computing kpt #: 168 total cpu time spent up to now is 67.0 secs Computing kpt #: 169 total cpu time spent up to now is 67.3 secs Computing kpt #: 170 total cpu time spent up to now is 67.5 secs Computing kpt #: 171 total cpu time spent up to now is 67.8 secs Computing kpt #: 172 total cpu time spent up to now is 68.0 secs Computing kpt #: 173 total cpu time spent up to now is 68.3 secs Computing kpt #: 174 total cpu time spent up to now is 68.6 secs Computing kpt #: 175 total cpu time spent up to now is 69.0 secs Computing kpt #: 176 total cpu time spent up to now is 69.3 secs Computing kpt #: 177 total cpu time spent up to now is 69.7 secs Computing kpt #: 178 total cpu time spent up to now is 70.2 secs Computing kpt #: 179 total cpu time spent up to now is 70.6 secs Computing kpt #: 180 total cpu time spent up to now is 71.1 secs Computing kpt #: 181 total cpu time spent up to now is 71.4 secs Computing kpt #: 182 total cpu time spent up to now is 71.7 secs Computing kpt #: 183 total cpu time spent up to now is 71.9 secs Computing kpt #: 184 total cpu time spent up to now is 72.2 secs Computing kpt #: 185 total cpu time spent up to now is 72.5 secs Computing kpt #: 186 total cpu time spent up to now is 72.8 secs Computing kpt #: 187 total cpu time spent up to now is 73.1 secs Computing kpt #: 188 total cpu time spent up to now is 73.4 secs Computing kpt #: 189 total cpu time spent up to now is 73.7 secs Computing kpt #: 190 total cpu time spent up to now is 74.1 secs Computing kpt #: 191 total cpu time spent up to now is 74.4 secs Computing kpt #: 192 total cpu time spent up to now is 74.7 secs Computing kpt #: 193 total cpu time spent up to now is 75.1 secs Computing kpt #: 194 total cpu time spent up to now is 75.5 secs Computing kpt #: 195 total cpu time spent up to now is 76.0 secs Computing kpt #: 196 total cpu time spent up to now is 76.4 secs Computing kpt #: 197 total cpu time spent up to now is 76.9 secs Computing kpt #: 198 total cpu time spent up to now is 77.5 secs Computing kpt #: 199 total cpu time spent up to now is 77.8 secs Computing kpt #: 200 total cpu time spent up to now is 78.2 secs Computing kpt #: 201 total cpu time spent up to now is 78.5 secs Computing kpt #: 202 total cpu time spent up to now is 78.8 secs Computing kpt #: 203 total cpu time spent up to now is 79.1 secs Computing kpt #: 204 total cpu time spent up to now is 79.4 secs Computing kpt #: 205 total cpu time spent up to now is 79.7 secs Computing kpt #: 206 total cpu time spent up to now is 80.1 secs Computing kpt #: 207 total cpu time spent up to now is 80.4 secs Computing kpt #: 208 total cpu time spent up to now is 81.2 secs Computing kpt #: 209 total cpu time spent up to now is 81.8 secs Computing kpt #: 210 total cpu time spent up to now is 82.2 secs Computing kpt #: 211 total cpu time spent up to now is 82.6 secs Computing kpt #: 212 total cpu time spent up to now is 82.9 secs Computing kpt #: 213 total cpu time spent up to now is 83.2 secs Computing kpt #: 214 total cpu time spent up to now is 83.6 secs Computing kpt #: 215 total cpu time spent up to now is 83.9 secs Computing kpt #: 216 total cpu time spent up to now is 84.2 secs Computing kpt #: 217 total cpu time spent up to now is 84.5 secs Computing kpt #: 218 total cpu time spent up to now is 84.8 secs Computing kpt #: 219 total cpu time spent up to now is 85.1 secs Computing kpt #: 220 total cpu time spent up to now is 85.4 secs Computing kpt #: 221 total cpu time spent up to now is 85.8 secs Computing kpt #: 222 total cpu time spent up to now is 86.1 secs Computing kpt #: 223 total cpu time spent up to now is 86.4 secs Computing kpt #: 224 total cpu time spent up to now is 86.7 secs Computing kpt #: 225 total cpu time spent up to now is 87.0 secs Computing kpt #: 226 total cpu time spent up to now is 87.4 secs Computing kpt #: 227 total cpu time spent up to now is 87.7 secs Computing kpt #: 228 total cpu time spent up to now is 88.0 secs Computing kpt #: 229 total cpu time spent up to now is 88.4 secs Computing kpt #: 230 total cpu time spent up to now is 88.8 secs Computing kpt #: 231 total cpu time spent up to now is 89.1 secs Computing kpt #: 232 total cpu time spent up to now is 89.6 secs Computing kpt #: 233 total cpu time spent up to now is 90.0 secs Computing kpt #: 234 total cpu time spent up to now is 90.5 secs Computing kpt #: 235 total cpu time spent up to now is 91.0 secs Computing kpt #: 236 total cpu time spent up to now is 91.4 secs Computing kpt #: 237 total cpu time spent up to now is 91.9 secs Computing kpt #: 238 total cpu time spent up to now is 92.3 secs Computing kpt #: 239 total cpu time spent up to now is 92.7 secs Computing kpt #: 240 total cpu time spent up to now is 93.1 secs Computing kpt #: 241 total cpu time spent up to now is 93.4 secs Computing kpt #: 242 total cpu time spent up to now is 93.8 secs Computing kpt #: 243 total cpu time spent up to now is 94.2 secs Computing kpt #: 244 total cpu time spent up to now is 94.6 secs Computing kpt #: 245 total cpu time spent up to now is 95.0 secs Computing kpt #: 246 total cpu time spent up to now is 95.4 secs Computing kpt #: 247 total cpu time spent up to now is 95.7 secs Computing kpt #: 248 total cpu time spent up to now is 96.1 secs Computing kpt #: 249 total cpu time spent up to now is 96.5 secs Computing kpt #: 250 total cpu time spent up to now is 96.9 secs Computing kpt #: 251 total cpu time spent up to now is 97.2 secs Computing kpt #: 252 total cpu time spent up to now is 97.6 secs Computing kpt #: 253 total cpu time spent up to now is 98.0 secs Computing kpt #: 254 total cpu time spent up to now is 98.4 secs Computing kpt #: 255 total cpu time spent up to now is 98.8 secs Computing kpt #: 256 total cpu time spent up to now is 99.1 secs Computing kpt #: 257 total cpu time spent up to now is 99.5 secs Computing kpt #: 258 total cpu time spent up to now is 99.8 secs Computing kpt #: 259 total cpu time spent up to now is 100.1 secs Computing kpt #: 260 total cpu time spent up to now is 100.5 secs Computing kpt #: 261 total cpu time spent up to now is 100.9 secs Computing kpt #: 262 total cpu time spent up to now is 101.3 secs Computing kpt #: 263 total cpu time spent up to now is 101.8 secs Computing kpt #: 264 total cpu time spent up to now is 102.3 secs Computing kpt #: 265 total cpu time spent up to now is 102.7 secs Computing kpt #: 266 total cpu time spent up to now is 103.2 secs Computing kpt #: 267 total cpu time spent up to now is 103.7 secs Computing kpt #: 268 total cpu time spent up to now is 104.2 secs Computing kpt #: 269 total cpu time spent up to now is 104.6 secs Computing kpt #: 270 total cpu time spent up to now is 105.1 secs Computing kpt #: 271 total cpu time spent up to now is 105.6 secs Computing kpt #: 272 total cpu time spent up to now is 106.1 secs Computing kpt #: 273 total cpu time spent up to now is 106.5 secs Computing kpt #: 274 total cpu time spent up to now is 107.0 secs Computing kpt #: 275 total cpu time spent up to now is 107.4 secs Computing kpt #: 276 total cpu time spent up to now is 107.9 secs Computing kpt #: 277 total cpu time spent up to now is 108.2 secs Computing kpt #: 278 total cpu time spent up to now is 108.5 secs Computing kpt #: 279 total cpu time spent up to now is 108.9 secs Computing kpt #: 280 total cpu time spent up to now is 109.2 secs Computing kpt #: 281 total cpu time spent up to now is 109.5 secs Computing kpt #: 282 total cpu time spent up to now is 109.8 secs Computing kpt #: 283 total cpu time spent up to now is 110.1 secs Computing kpt #: 284 total cpu time spent up to now is 110.4 secs Computing kpt #: 285 total cpu time spent up to now is 110.8 secs Computing kpt #: 286 total cpu time spent up to now is 111.1 secs Computing kpt #: 287 total cpu time spent up to now is 111.5 secs Computing kpt #: 288 total cpu time spent up to now is 111.9 secs Computing kpt #: 289 total cpu time spent up to now is 112.2 secs Computing kpt #: 290 total cpu time spent up to now is 112.6 secs Computing kpt #: 291 total cpu time spent up to now is 112.9 secs Computing kpt #: 292 total cpu time spent up to now is 113.2 secs Computing kpt #: 293 total cpu time spent up to now is 113.6 secs Computing kpt #: 294 total cpu time spent up to now is 113.9 secs Computing kpt #: 295 total cpu time spent up to now is 114.3 secs Computing kpt #: 296 total cpu time spent up to now is 114.8 secs Computing kpt #: 297 total cpu time spent up to now is 115.5 secs Computing kpt #: 298 total cpu time spent up to now is 115.9 secs Computing kpt #: 299 total cpu time spent up to now is 116.2 secs Computing kpt #: 300 total cpu time spent up to now is 116.5 secs Computing kpt #: 301 total cpu time spent up to now is 116.8 secs Computing kpt #: 302 total cpu time spent up to now is 117.0 secs Computing kpt #: 303 total cpu time spent up to now is 117.4 secs Computing kpt #: 304 total cpu time spent up to now is 117.7 secs Computing kpt #: 305 total cpu time spent up to now is 118.1 secs Computing kpt #: 306 total cpu time spent up to now is 118.5 secs Computing kpt #: 307 total cpu time spent up to now is 119.0 secs Computing kpt #: 308 total cpu time spent up to now is 119.4 secs Computing kpt #: 309 total cpu time spent up to now is 119.9 secs Computing kpt #: 310 total cpu time spent up to now is 120.3 secs Computing kpt #: 311 total cpu time spent up to now is 120.6 secs Computing kpt #: 312 total cpu time spent up to now is 121.0 secs Computing kpt #: 313 total cpu time spent up to now is 121.3 secs Computing kpt #: 314 total cpu time spent up to now is 121.6 secs Computing kpt #: 315 total cpu time spent up to now is 121.9 secs Computing kpt #: 316 total cpu time spent up to now is 122.2 secs Computing kpt #: 317 total cpu time spent up to now is 122.4 secs Computing kpt #: 318 total cpu time spent up to now is 122.7 secs Computing kpt #: 319 total cpu time spent up to now is 123.0 secs Computing kpt #: 320 total cpu time spent up to now is 123.4 secs Computing kpt #: 321 total cpu time spent up to now is 123.7 secs Computing kpt #: 322 total cpu time spent up to now is 124.1 secs Computing kpt #: 323 total cpu time spent up to now is 124.5 secs Computing kpt #: 324 total cpu time spent up to now is 124.8 secs Computing kpt #: 325 total cpu time spent up to now is 125.2 secs Computing kpt #: 326 total cpu time spent up to now is 125.5 secs Computing kpt #: 327 total cpu time spent up to now is 126.0 secs Computing kpt #: 328 total cpu time spent up to now is 126.5 secs Computing kpt #: 329 total cpu time spent up to now is 127.1 secs Computing kpt #: 330 total cpu time spent up to now is 127.7 secs Computing kpt #: 331 total cpu time spent up to now is 128.2 secs Computing kpt #: 332 total cpu time spent up to now is 128.6 secs Computing kpt #: 333 total cpu time spent up to now is 128.9 secs Computing kpt #: 334 total cpu time spent up to now is 129.2 secs Computing kpt #: 335 total cpu time spent up to now is 129.6 secs Computing kpt #: 336 total cpu time spent up to now is 129.9 secs Computing kpt #: 337 total cpu time spent up to now is 130.2 secs Computing kpt #: 338 total cpu time spent up to now is 130.5 secs Computing kpt #: 339 total cpu time spent up to now is 130.9 secs Computing kpt #: 340 total cpu time spent up to now is 131.2 secs Computing kpt #: 341 total cpu time spent up to now is 131.6 secs Computing kpt #: 342 total cpu time spent up to now is 132.0 secs Computing kpt #: 343 total cpu time spent up to now is 132.3 secs Computing kpt #: 344 total cpu time spent up to now is 132.6 secs Computing kpt #: 345 total cpu time spent up to now is 133.0 secs Computing kpt #: 346 total cpu time spent up to now is 133.3 secs Computing kpt #: 347 total cpu time spent up to now is 133.6 secs Computing kpt #: 348 total cpu time spent up to now is 133.9 secs Computing kpt #: 349 total cpu time spent up to now is 134.2 secs Computing kpt #: 350 total cpu time spent up to now is 134.6 secs Computing kpt #: 351 total cpu time spent up to now is 134.9 secs Computing kpt #: 352 total cpu time spent up to now is 135.2 secs Computing kpt #: 353 total cpu time spent up to now is 135.6 secs Computing kpt #: 354 total cpu time spent up to now is 135.9 secs Computing kpt #: 355 total cpu time spent up to now is 136.2 secs Computing kpt #: 356 total cpu time spent up to now is 136.5 secs Computing kpt #: 357 total cpu time spent up to now is 136.9 secs Computing kpt #: 358 total cpu time spent up to now is 137.2 secs ethr = 3.57E-08, avg # of iterations = 37.8 total cpu time spent up to now is 137.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4571 PWs) bands (ev): -5.3866 -5.3866 -3.8259 -3.8259 -2.4642 -2.4642 4.2444 4.2444 4.6774 4.6774 5.7375 5.7375 5.9093 5.9093 6.1151 6.1151 7.1283 7.1283 7.2104 7.2104 7.5623 7.5623 7.8632 7.8632 8.1815 8.1815 8.9410 8.9410 9.5466 9.5466 9.9551 9.9551 10.8185 10.8185 10.9682 10.9682 k = 0.0000 0.0116-0.0000 ( 4575 PWs) bands (ev): -5.3856 -5.3856 -3.8255 -3.8255 -2.4629 -2.4629 4.2455 4.2455 4.6734 4.6734 5.7234 5.7234 5.9103 5.9103 6.1153 6.1153 7.1327 7.1327 7.2145 7.2145 7.5533 7.5533 7.8656 7.8656 8.1804 8.1804 8.9412 8.9412 9.5536 9.5536 9.9580 9.9580 10.8026 10.8026 10.9693 10.9694 k = 0.0000 0.0233-0.0000 ( 4573 PWs) bands (ev): -5.3826 -5.3826 -3.8243 -3.8243 -2.4591 -2.4591 4.2489 4.2489 4.6618 4.6618 5.6824 5.6824 5.9131 5.9131 6.1159 6.1159 7.1436 7.1436 7.2282 7.2282 7.5275 7.5275 7.8715 7.8715 8.1775 8.1775 8.9420 8.9420 9.5745 9.5745 9.9668 9.9668 10.7664 10.7664 10.9702 10.9702 k = 0.0000 0.0349-0.0000 ( 4563 PWs) bands (ev): -5.3775 -5.3775 -3.8224 -3.8224 -2.4526 -2.4526 4.2544 4.2544 4.6425 4.6425 5.6179 5.6179 5.9169 5.9169 6.1170 6.1170 7.1559 7.1559 7.2544 7.2544 7.4877 7.4877 7.8774 7.8774 8.1739 8.1739 8.9431 8.9431 9.6082 9.6082 9.9818 9.9818 10.7242 10.7242 10.9682 10.9682 k = 0.0000 0.0465-0.0000 ( 4559 PWs) bands (ev): -5.3704 -5.3704 -3.8198 -3.8198 -2.4435 -2.4435 4.2622 4.2622 4.6160 4.6160 5.5335 5.5335 5.9216 5.9216 6.1186 6.1186 7.1664 7.1664 7.2932 7.2932 7.4365 7.4365 7.8797 7.8797 8.1713 8.1713 8.9443 8.9443 9.6532 9.6532 10.0037 10.0037 10.6819 10.6819 10.9572 10.9572 k = 0.0000 0.0581-0.0000 ( 4571 PWs) bands (ev): -5.3614 -5.3614 -3.8164 -3.8164 -2.4318 -2.4318 4.2719 4.2719 4.5827 4.5827 5.4326 5.4326 5.9272 5.9272 6.1210 6.1210 7.1754 7.1754 7.3389 7.3389 7.3791 7.3791 7.8754 7.8754 8.1717 8.1717 8.9451 8.9451 9.7068 9.7068 10.0336 10.0336 10.6419 10.6419 10.9323 10.9323 k = 0.0000 0.0698-0.0000 ( 4571 PWs) bands (ev): -5.3503 -5.3503 -3.8124 -3.8124 -2.4175 -2.4175 4.2836 4.2836 4.5434 4.5434 5.3184 5.3184 5.9337 5.9337 6.1243 6.1243 7.1836 7.1836 7.3030 7.3030 7.4026 7.4026 7.8623 7.8623 8.1766 8.1766 8.9456 8.9456 9.7658 9.7658 10.0730 10.0730 10.6052 10.6052 10.8977 10.8977 k = 0.0000 0.0814-0.0000 ( 4571 PWs) bands (ev): -5.3373 -5.3373 -3.8078 -3.8078 -2.4006 -2.4006 4.2966 4.2966 4.4988 4.4988 5.1934 5.1934 5.9410 5.9410 6.1289 6.1289 7.1880 7.1880 7.2321 7.2321 7.4626 7.4626 7.8400 7.8400 8.1868 8.1868 8.9454 8.9454 9.8264 9.8264 10.1239 10.1239 10.5722 10.5722 10.8574 10.8574 k = 0.0000 0.0930-0.0000 ( 4569 PWs) bands (ev): -5.3224 -5.3224 -3.8026 -3.8026 -2.3812 -2.3812 4.3097 4.3097 4.4508 4.4508 5.0599 5.0599 5.9491 5.9491 6.1348 6.1348 7.1367 7.1367 7.2107 7.2107 7.5263 7.5263 7.8091 7.8091 8.2016 8.2016 8.9445 8.9445 9.8851 9.8851 10.1874 10.1874 10.5430 10.5430 10.8137 10.8137 k = 0.0000 0.1047-0.0000 ( 4565 PWs) bands (ev): -5.3055 -5.3055 -3.7969 -3.7969 -2.3591 -2.3591 4.3177 4.3177 4.4053 4.4053 4.9196 4.9196 5.9577 5.9577 6.1423 6.1423 7.0497 7.0497 7.2208 7.2208 7.5919 7.5919 7.7708 7.7708 8.2204 8.2204 8.9429 8.9429 9.9401 9.9401 10.2633 10.2633 10.5179 10.5179 10.7682 10.7682 k = 0.0000 0.1163-0.0000 ( 4563 PWs) bands (ev): -5.2868 -5.2868 -3.7908 -3.7908 -2.3344 -2.3344 4.2995 4.2995 4.3838 4.3838 4.7741 4.7741 5.9665 5.9665 6.1519 6.1519 6.9561 6.9561 7.2343 7.2343 7.6584 7.6584 7.7265 7.7265 8.2419 8.2419 8.9405 8.9405 9.9911 9.9911 10.3479 10.3479 10.4984 10.4984 10.7221 10.7221 k = 0.0000 0.1279-0.0000 ( 4558 PWs) bands (ev): -5.2662 -5.2662 -3.7843 -3.7843 -2.3071 -2.3071 4.2486 4.2486 4.3932 4.3932 4.6245 4.6245 5.9751 5.9751 6.1636 6.1636 6.8581 6.8581 7.2503 7.2503 7.6769 7.6769 7.7260 7.7260 8.2652 8.2652 8.9374 8.9374 10.0394 10.0394 10.4250 10.4250 10.4974 10.4974 10.6765 10.6765 k = 0.0000 0.1395-0.0000 ( 4552 PWs) bands (ev): -5.2438 -5.2438 -3.7776 -3.7776 -2.2772 -2.2772 4.1858 4.1858 4.4128 4.4128 4.4724 4.4724 5.9833 5.9833 6.1778 6.1778 6.7567 6.7567 7.2686 7.2686 7.6241 7.6241 7.7929 7.7929 8.2897 8.2897 8.9335 8.9335 10.0861 10.0861 10.4404 10.4404 10.5649 10.5649 10.6330 10.6330 k = 0.0000 0.1512-0.0000 ( 4542 PWs) bands (ev): -5.2196 -5.2196 -3.7708 -3.7708 -2.2447 -2.2447 4.1174 4.1174 4.3190 4.3190 4.4363 4.4363 5.9906 5.9906 6.1946 6.1946 6.6529 6.6529 7.2894 7.2894 7.5681 7.5681 7.8594 7.8594 8.3146 8.3146 8.9290 8.9290 10.1320 10.1320 10.4302 10.4302 10.5874 10.5874 10.6671 10.6671 k = 0.0000 0.1628-0.0000 ( 4542 PWs) bands (ev): -5.1937 -5.1937 -3.7638 -3.7638 -2.2095 -2.2095 4.0419 4.0419 4.1690 4.1690 4.4615 4.4615 5.9969 5.9969 6.2139 6.2139 6.5475 6.5475 7.3127 7.3127 7.5099 7.5099 7.9250 7.9250 8.3391 8.3391 8.9241 8.9241 10.1778 10.1778 10.4183 10.4183 10.5489 10.5489 10.7689 10.7689 k = 0.0000 0.1744-0.0000 ( 4536 PWs) bands (ev): -5.1661 -5.1661 -3.7570 -3.7570 -2.1717 -2.1717 3.9457 3.9457 4.0375 4.0375 4.4877 4.4877 6.0020 6.0020 6.2358 6.2358 6.4417 6.4417 7.3388 7.3388 7.4500 7.4500 7.9892 7.9892 8.3626 8.3626 8.9190 8.9190 10.2235 10.2235 10.4070 10.4070 10.5136 10.5136 10.8705 10.8705 k = 0.0000 0.1860-0.0000 ( 4550 PWs) bands (ev): -5.1369 -5.1369 -3.7503 -3.7503 -2.1314 -2.1314 3.8105 3.8105 3.9439 3.9439 4.5144 4.5144 6.0058 6.0058 6.2588 6.2588 6.3373 6.3373 7.3677 7.3677 7.3889 7.3889 8.0511 8.0511 8.3846 8.3846 8.9142 8.9142 10.2686 10.2686 10.3972 10.3972 10.4830 10.4830 10.9687 10.9687 k = 0.0000 0.1977-0.0000 ( 4558 PWs) bands (ev): -5.1062 -5.1062 -3.7439 -3.7439 -2.0883 -2.0883 3.6571 3.6571 3.8686 3.8686 4.5408 4.5408 6.0086 6.0086 6.2271 6.2271 6.2913 6.2913 7.3271 7.3271 7.3995 7.3995 8.1101 8.1101 8.4042 8.4042 8.9105 8.9105 10.3104 10.3104 10.3915 10.3915 10.4580 10.4580 11.0614 11.0614 k = 0.0000 0.2093-0.0000 ( 4560 PWs) bands (ev): -5.0740 -5.0740 -3.7379 -3.7379 -2.0427 -2.0427 3.4990 3.4990 3.7988 3.7988 4.5661 4.5661 6.0101 6.0101 6.1273 6.1273 6.3180 6.3180 7.2649 7.2649 7.4342 7.4342 8.1648 8.1648 8.4210 8.4210 8.9089 8.9089 10.3379 10.3379 10.3987 10.3987 10.4409 10.4409 11.1466 11.1466 k = 0.0000 0.2209-0.0000 ( 4564 PWs) bands (ev): -5.0403 -5.0403 -3.7325 -3.7325 -1.9944 -1.9944 3.3397 3.3397 3.7321 3.7321 4.5892 4.5892 6.0085 6.0085 6.0320 6.0320 6.3480 6.3480 7.2028 7.2028 7.4720 7.4720 8.2138 8.2138 8.4344 8.4344 8.9107 8.9107 10.3419 10.3419 10.4100 10.4100 10.4500 10.4500 11.2224 11.2224 k = 0.0000 0.2326-0.0000 ( 4574 PWs) bands (ev): -5.0052 -5.0052 -3.7278 -3.7278 -1.9435 -1.9435 3.1803 3.1803 3.6681 3.6681 4.6088 4.6088 5.9359 5.9359 6.0125 6.0125 6.3796 6.3796 7.1410 7.1410 7.5128 7.5128 8.2552 8.2552 8.4438 8.4438 8.9178 8.9178 10.3365 10.3365 10.4039 10.4039 10.4927 10.4927 11.2873 11.2873 k = 0.0000 0.2442-0.0000 ( 4578 PWs) bands (ev): -4.9689 -4.9689 -3.7239 -3.7239 -1.8899 -1.8899 3.0212 3.0212 3.6068 3.6068 4.6230 4.6230 5.8515 5.8515 6.0116 6.0116 6.4122 6.4122 7.0798 7.0798 7.5567 7.5567 8.2871 8.2871 8.4490 8.4490 8.9318 8.9318 10.3286 10.3286 10.3990 10.3990 10.5434 10.5434 11.3405 11.3405 k = 0.0000 0.2558-0.0000 ( 4582 PWs) bands (ev): -4.9314 -4.9314 -3.7210 -3.7210 -1.8337 -1.8337 2.8629 2.8629 3.5485 3.5485 4.6300 4.6300 5.7769 5.7769 6.0107 6.0107 6.4455 6.4455 7.0195 7.0195 7.6035 7.6035 8.3079 8.3079 8.4498 8.4498 8.9545 8.9545 10.3184 10.3184 10.3994 10.3994 10.5971 10.5971 11.3818 11.3818 k = 0.0000 0.2674-0.0000 ( 4582 PWs) bands (ev): -4.8927 -4.8927 -3.7192 -3.7192 -1.7749 -1.7749 2.7057 2.7057 3.4935 3.4935 4.6274 4.6274 5.7147 5.7147 6.0096 6.0096 6.4790 6.4790 6.9603 6.9603 7.6534 7.6534 8.3168 8.3168 8.4461 8.4461 8.9865 8.9865 10.3048 10.3048 10.4065 10.4065 10.6528 10.6528 11.4124 11.4124 k = 0.0000 0.2791-0.0000 ( 4584 PWs) bands (ev): -4.8531 -4.8531 -3.7186 -3.7186 -1.7133 -1.7133 2.5496 2.5496 3.4420 3.4420 4.6132 4.6132 5.6672 5.6672 6.0085 6.0085 6.5123 6.5123 6.9025 6.9025 7.7061 7.7061 8.3141 8.3141 8.4380 8.4380 9.0278 9.0278 10.2873 10.2873 10.4203 10.4203 10.7102 10.7102 11.4342 11.4342 k = 0.0000 0.2907-0.0000 ( 4582 PWs) bands (ev): -4.8125 -4.8125 -3.7194 -3.7194 -1.6491 -1.6491 2.3950 2.3950 3.3945 3.3945 4.5859 4.5859 5.6359 5.6359 6.0075 6.0075 6.5447 6.5447 6.8466 6.8466 7.7618 7.7618 8.3011 8.3011 8.4256 8.4256 9.0773 9.0773 10.2655 10.2655 10.4402 10.4402 10.7690 10.7690 11.4498 11.4498 k = 0.0000 0.3023-0.0000 ( 4586 PWs) bands (ev): -4.7710 -4.7710 -3.7217 -3.7217 -1.5823 -1.5823 2.2420 2.2420 3.3510 3.3510 4.5457 4.5457 5.6212 5.6212 6.0068 6.0068 6.5752 6.5752 6.7932 6.7932 7.8201 7.8201 8.2793 8.2793 8.4093 8.4093 9.1337 9.1337 10.2393 10.2393 10.4649 10.4649 10.8291 10.8291 11.4617 11.4617 k = 0.0000 0.3140-0.0000 ( 4580 PWs) bands (ev): -4.7288 -4.7288 -3.7256 -3.7256 -1.5128 -1.5128 2.0906 2.0906 3.3119 3.3119 4.4935 4.4935 5.6220 5.6220 6.0067 6.0067 6.6017 6.6017 6.7443 6.7443 7.8811 7.8811 8.2507 8.2507 8.3894 8.3894 9.1954 9.1954 10.2086 10.2086 10.4932 10.4932 10.8902 10.8902 11.4725 11.4725 k = 0.0000 0.3256-0.0000 ( 4586 PWs) bands (ev): -4.6860 -4.6860 -3.7312 -3.7312 -1.4406 -1.4406 1.9410 1.9410 3.2774 3.2774 4.4316 4.4316 5.6362 5.6362 6.0073 6.0073 6.6163 6.6163 6.7073 6.7073 7.9445 7.9445 8.2169 8.2169 8.3665 8.3665 9.2613 9.2613 10.1732 10.1732 10.5238 10.5238 10.9521 10.9521 11.4842 11.4842 k = 0.0000 0.3372-0.0000 ( 4594 PWs) bands (ev): -4.6427 -4.6427 -3.7387 -3.7387 -1.3658 -1.3658 1.7933 1.7933 3.2477 3.2477 4.3621 4.3621 5.6616 5.6616 6.0088 6.0088 6.6014 6.6014 6.6994 6.6994 8.0100 8.0100 8.1795 8.1795 8.3414 8.3414 9.3303 9.3303 10.1329 10.1329 10.5552 10.5552 11.0144 11.0144 11.4986 11.4986 k = 0.0000 0.3488-0.0000 ( 4586 PWs) bands (ev): -4.5990 -4.5990 -3.7481 -3.7481 -1.2882 -1.2882 1.6476 1.6476 3.2230 3.2230 4.2876 4.2876 5.6957 5.6957 6.0116 6.0116 6.5639 6.5639 6.7130 6.7130 8.0768 8.0768 8.1398 8.1398 8.3151 8.3151 9.4016 9.4016 10.0877 10.0877 10.5858 10.5858 11.0766 11.0766 11.5172 11.5172 k = 0.0000 0.3605-0.0000 ( 4586 PWs) bands (ev): -4.5550 -4.5550 -3.7594 -3.7594 -1.2080 -1.2080 1.5040 1.5040 3.2033 3.2033 4.2099 4.2099 5.7364 5.7364 6.0161 6.0161 6.5211 6.5211 6.7304 6.7304 8.0989 8.0989 8.1429 8.1429 8.2905 8.2905 9.4746 9.4746 10.0376 10.0376 10.6140 10.6140 11.1379 11.1379 11.5415 11.5415 k = 0.0000 0.3721-0.0000 ( 4578 PWs) bands (ev): -4.5109 -4.5109 -3.7728 -3.7728 -1.1251 -1.1251 1.3626 1.3626 3.1890 3.1890 4.1305 4.1305 5.7818 5.7818 6.0228 6.0228 6.4781 6.4781 6.7458 6.7458 8.0588 8.0588 8.1942 8.1942 8.2812 8.2812 9.5487 9.5487 9.9828 9.9828 10.6381 10.6381 11.1976 11.1976 11.5725 11.5725 k = 0.0000 0.3837-0.0000 ( 4578 PWs) bands (ev): -4.4668 -4.4668 -3.7883 -3.7883 -1.0396 -1.0396 1.2233 1.2233 3.1799 3.1799 4.0509 4.0509 5.8296 5.8296 6.0327 6.0327 6.4362 6.4362 6.7570 6.7570 8.0204 8.0204 8.1958 8.1958 8.3228 8.3228 9.6231 9.6231 9.9239 9.9239 10.6563 10.6563 11.2548 11.2548 11.6112 11.6112 k = 0.0000 0.3953-0.0000 ( 4586 PWs) bands (ev): -4.4228 -4.4228 -3.8059 -3.8059 -0.9513 -0.9513 1.0864 1.0864 3.1763 3.1763 3.9719 3.9719 5.8774 5.8774 6.0473 6.0473 6.3961 6.3961 6.7628 6.7628 7.9850 7.9850 8.1708 8.1708 8.3926 8.3926 9.6964 9.6964 9.8623 9.8623 10.6672 10.6672 11.3089 11.3089 11.6582 11.6582 k = 0.0000 0.4070-0.0000 ( 4594 PWs) bands (ev): -4.3790 -4.3790 -3.8256 -3.8256 -0.8604 -0.8604 0.9517 0.9517 3.1782 3.1782 3.8944 3.8944 5.9217 5.9217 6.0694 6.0694 6.3580 6.3580 6.7621 6.7621 7.9539 7.9539 8.1405 8.1405 8.4693 8.4693 9.7519 9.7519 9.8146 9.8146 10.6693 10.6693 11.3595 11.3595 11.7136 11.7136 k = 0.0000 0.4186-0.0000 ( 4588 PWs) bands (ev): -4.3357 -4.3357 -3.8474 -3.8474 -0.7668 -0.7668 0.8194 0.8194 3.1855 3.1855 3.8191 3.8191 5.9588 5.9588 6.1015 6.1015 6.3224 6.3224 6.7542 6.7542 7.9280 7.9280 8.1090 8.1090 8.5491 8.5491 9.7090 9.7090 9.8617 9.8617 10.6619 10.6619 11.4068 11.4068 11.7767 11.7767 k = 0.0000 0.4302-0.0000 ( 4596 PWs) bands (ev): -4.2929 -4.2929 -3.8714 -3.8714 -0.6705 -0.6705 0.6895 0.6895 3.1984 3.1984 3.7464 3.7464 5.9877 5.9877 6.1434 6.1434 6.2901 6.2901 6.7387 6.7387 7.9082 7.9082 8.0776 8.0776 8.6309 8.6309 9.6369 9.6369 9.9345 9.9345 10.6445 10.6445 11.4511 11.4511 11.8446 11.8446 k = 0.0000 0.4419-0.0000 ( 4600 PWs) bands (ev): -4.2508 -4.2508 -3.8973 -3.8973 -0.5716 -0.5716 0.5621 0.5621 3.2167 3.2167 3.6769 3.6769 6.0106 6.0106 6.1872 6.1872 6.2663 6.2663 6.7155 6.7155 7.8949 7.8949 8.0468 8.0468 8.7143 8.7143 9.5598 9.5598 10.0089 10.0089 10.6172 10.6172 11.4929 11.4929 11.8305 11.8305 k = 0.0000 0.4535-0.0000 ( 4606 PWs) bands (ev): -4.2095 -4.2095 -3.9253 -3.9253 -0.4700 -0.4700 0.4372 0.4372 3.2404 3.2404 3.6108 3.6108 6.0307 6.0307 6.2015 6.2015 6.2786 6.2786 6.6846 6.6846 7.8883 7.8883 8.0172 8.0172 8.7988 8.7988 9.4797 9.4797 10.0830 10.0830 10.5807 10.5807 11.5325 11.5325 11.7969 11.7969 k = 0.0000 0.4651-0.0000 ( 4598 PWs) bands (ev): -4.1691 -4.1691 -3.9552 -3.9552 -0.3658 -0.3658 0.3147 0.3147 3.2695 3.2695 3.5486 3.5486 6.0499 6.0499 6.1824 6.1824 6.3286 6.3286 6.6468 6.6468 7.8881 7.8881 7.9893 7.9893 8.8842 8.8842 9.3975 9.3975 10.1562 10.1562 10.5358 10.5358 11.5702 11.5702 11.7652 11.7652 k = 0.0000 0.4767-0.0000 ( 4590 PWs) bands (ev): -4.1299 -4.1299 -3.9869 -3.9869 -0.2589 -0.2589 0.1949 0.1949 3.3038 3.3038 3.4905 3.4905 6.0693 6.0693 6.1581 6.1581 6.3859 6.3859 6.6027 6.6027 7.8939 7.8939 7.9636 7.9636 8.9702 8.9702 9.3136 9.3136 10.2277 10.2277 10.4839 10.4839 11.6060 11.6060 11.7345 11.7345 k = 0.0000 0.4884-0.0000 ( 4592 PWs) bands (ev): -4.0920 -4.0920 -4.0203 -4.0203 -0.1493 -0.1493 0.0775 0.0775 3.3432 3.3432 3.4367 3.4367 6.0897 6.0897 6.1341 6.1341 6.4437 6.4437 6.5535 6.5535 7.9050 7.9050 7.9405 7.9405 9.0564 9.0564 9.2285 9.2285 10.2970 10.2970 10.4261 10.4261 11.6402 11.6402 11.7040 11.7040 k = 0.0000 0.5000-0.0000 ( 4592 PWs) bands (ev): -4.0554 -4.0554 -4.0554 -4.0554 -0.0372 -0.0372 -0.0372 -0.0372 3.3876 3.3876 3.3876 3.3876 6.1112 6.1112 6.1112 6.1112 6.5001 6.5001 6.5001 6.5001 7.9208 7.9208 7.9208 7.9208 9.1427 9.1427 9.1427 9.1427 10.3635 10.3635 10.3635 10.3635 11.6727 11.6727 11.6727 11.6727 k = 0.0000 0.5000-0.0000 ( 4592 PWs) bands (ev): -4.0554 -4.0554 -4.0554 -4.0554 -0.0372 -0.0372 -0.0372 -0.0372 3.3876 3.3876 3.3876 3.3876 6.1112 6.1112 6.1112 6.1112 6.5001 6.5001 6.5001 6.5001 7.9208 7.9208 7.9208 7.9208 9.1427 9.1427 9.1427 9.1427 10.3635 10.3635 10.3635 10.3635 11.6727 11.6727 11.6727 11.6727 k = 0.0116 0.5000-0.0000 ( 4588 PWs) bands (ev): -4.0551 -4.0551 -4.0551 -4.0551 -0.0362 -0.0362 -0.0356 -0.0356 3.3877 3.3877 3.3888 3.3888 6.1081 6.1081 6.1105 6.1105 6.4967 6.4967 6.5029 6.5029 7.9191 7.9191 7.9206 7.9206 9.1180 9.1180 9.1320 9.1320 10.3717 10.3717 10.3839 10.3839 11.6701 11.6701 11.6737 11.6737 k = 0.0233 0.5000-0.0000 ( 4588 PWs) bands (ev): -4.0543 -4.0543 -4.0543 -4.0543 -0.0325 -0.0325 -0.0314 -0.0314 3.3892 3.3892 3.3913 3.3913 6.1013 6.1013 6.1059 6.1059 6.4929 6.4929 6.5050 6.5050 7.9153 7.9153 7.9186 7.9186 9.0611 9.0611 9.0875 9.0875 10.4071 10.4071 10.4296 10.4296 11.6660 11.6660 11.6731 11.6731 k = 0.0349 0.5000-0.0000 ( 4592 PWs) bands (ev): -4.0529 -4.0529 -4.0529 -4.0529 -0.0262 -0.0262 -0.0245 -0.0245 3.3921 3.3921 3.3952 3.3952 6.0913 6.0913 6.0973 6.0973 6.4888 6.4888 6.5061 6.5061 7.9094 7.9094 7.9146 7.9146 8.9784 8.9784 9.0150 9.0150 10.4641 10.4641 10.4945 10.4945 11.6605 11.6605 11.6709 11.6709 k = 0.0465 0.5000-0.0000 ( 4604 PWs) bands (ev): -4.0510 -4.0510 -4.0509 -4.0509 -0.0172 -0.0172 -0.0151 -0.0151 3.3962 3.3962 3.4005 3.4005 6.0783 6.0783 6.0848 6.0848 6.4844 6.4844 6.5060 6.5060 7.9011 7.9011 7.9088 7.9088 8.8763 8.8763 8.9213 8.9213 10.5360 10.5360 10.5719 10.5719 11.6537 11.6537 11.6671 11.6671 k = 0.0581 0.5000-0.0000 ( 4600 PWs) bands (ev): -4.0485 -4.0485 -4.0484 -4.0484 -0.0057 -0.0057 -0.0030 -0.0030 3.4015 3.4015 3.4070 3.4070 6.0628 6.0628 6.0688 6.0688 6.4796 6.4796 6.5044 6.5044 7.8901 7.8901 7.9009 7.9009 8.7604 8.7604 8.8127 8.8127 10.6170 10.6170 10.6565 10.6565 11.6459 11.6459 11.6620 11.6620 k = 0.0698 0.5000-0.0000 ( 4594 PWs) bands (ev): -4.0455 -4.0455 -4.0454 -4.0454 0.0085 0.0085 0.0117 0.0117 3.4079 3.4079 3.4147 3.4147 6.0450 6.0450 6.0495 6.0495 6.4742 6.4742 6.5010 6.5010 7.8758 7.8758 7.8908 7.8908 8.6350 8.6350 8.6943 8.6943 10.7024 10.7024 10.7443 10.7443 11.6374 11.6374 11.6558 11.6558 k = 0.0814 0.5000-0.0000 ( 4586 PWs) bands (ev): -4.0420 -4.0420 -4.0419 -4.0419 0.0252 0.0252 0.0290 0.0290 3.4154 3.4154 3.4234 3.4234 6.0255 6.0255 6.0273 6.0273 6.4680 6.4680 6.4957 6.4957 7.8573 7.8573 7.8778 7.8778 8.5033 8.5033 8.5702 8.5702 10.7890 10.7890 10.8321 10.8321 11.6289 11.6289 11.6492 11.6492 k = 0.0930 0.5000-0.0000 ( 4578 PWs) bands (ev): -4.0380 -4.0380 -4.0379 -4.0379 0.0446 0.0446 0.0489 0.0489 3.4238 3.4238 3.4332 3.4332 6.0027 6.0027 6.0046 6.0046 6.4609 6.4609 6.4884 6.4884 7.8329 7.8329 7.8609 7.8609 8.3687 8.3687 8.4444 8.4444 10.8742 10.8742 10.9177 10.9177 11.6213 11.6213 11.6432 11.6432 k = 0.1047 0.5000-0.0000 ( 4582 PWs) bands (ev): -4.0335 -4.0335 -4.0334 -4.0334 0.0664 0.0664 0.0713 0.0713 3.4330 3.4330 3.4439 3.4439 5.9760 5.9760 5.9826 5.9826 6.4527 6.4527 6.4789 6.4789 7.8000 7.8000 7.8378 7.8378 8.2352 8.2352 8.3215 8.3215 10.9558 10.9558 10.9989 10.9989 11.6159 11.6159 11.6389 11.6389 k = 0.1163 0.5000-0.0000 ( 4582 PWs) bands (ev): -4.0286 -4.0286 -4.0284 -4.0284 0.0909 0.0909 0.0962 0.0962 3.4429 3.4429 3.4554 3.4554 5.9476 5.9476 5.9599 5.9599 6.4432 6.4432 6.4670 6.4670 7.7540 7.7540 7.8024 7.8024 8.1099 8.1099 8.2073 8.2073 11.0318 11.0318 11.0740 11.0740 11.6142 11.6142 11.6382 11.6382 k = 0.1279 0.5000-0.0000 ( 4582 PWs) bands (ev): -4.0232 -4.0232 -4.0230 -4.0230 0.1178 0.1178 0.1236 0.1236 3.4532 3.4532 3.4675 3.4675 5.9181 5.9181 5.9368 5.9368 6.4322 6.4322 6.4528 6.4528 7.6891 7.6891 7.7428 7.7428 8.0059 8.0059 8.1088 8.1088 11.1005 11.1005 11.1409 11.1409 11.6183 11.6183 11.6432 11.6432 k = 0.1395 0.5000-0.0000 ( 4576 PWs) bands (ev): -4.0174 -4.0174 -4.0172 -4.0172 0.1472 0.1472 0.1535 0.1535 3.4640 3.4640 3.4800 3.4800 5.8878 5.8878 5.9136 5.9136 6.4195 6.4195 6.4361 6.4361 7.6011 7.6011 7.6478 7.6478 7.9354 7.9354 8.0311 8.0311 11.1601 11.1601 11.1979 11.1979 11.6300 11.6300 11.6559 11.6559 k = 0.1512 0.5000-0.0000 ( 4588 PWs) bands (ev): -4.0113 -4.0113 -4.0111 -4.0111 0.1791 0.1791 0.1858 0.1858 3.4749 3.4749 3.4929 3.4929 5.8571 5.8571 5.8907 5.8907 6.4049 6.4049 6.4169 6.4169 7.4921 7.4921 7.5247 7.5247 7.8919 7.8919 7.9732 7.9732 11.2093 11.2093 11.2440 11.2440 11.6511 11.6511 11.6780 11.6780 k = 0.1628 0.5000-0.0000 ( 4588 PWs) bands (ev): -4.0048 -4.0048 -4.0045 -4.0045 0.2134 0.2134 0.2206 0.2206 3.4858 3.4858 3.5059 3.5059 5.8264 5.8264 5.8683 5.8683 6.3882 6.3882 6.3948 6.3948 7.3684 7.3684 7.3878 7.3878 7.8620 7.8620 7.9295 7.9295 11.2483 11.2483 11.2794 11.2794 11.6818 11.6818 11.7096 11.7096 k = 0.1744 0.5000-0.0000 ( 4588 PWs) bands (ev): -3.9979 -3.9979 -3.9977 -3.9977 0.2500 0.2500 0.2577 0.2577 3.4967 3.4967 3.5188 3.5188 5.7960 5.7960 5.8466 5.8466 6.3689 6.3689 6.3697 6.3697 7.2364 7.2364 7.2457 7.2457 7.8381 7.8381 7.8946 7.8946 11.2785 11.2785 11.3060 11.3060 11.7213 11.7213 11.7495 11.7495 k = 0.1860 0.5000-0.0000 ( 4592 PWs) bands (ev): -3.9908 -3.9908 -3.9906 -3.9906 0.2890 0.2890 0.2970 0.2970 3.5072 3.5072 3.5315 3.5315 5.7662 5.7662 5.8258 5.8258 6.3411 6.3411 6.3463 6.3463 7.1009 7.1009 7.1029 7.1029 7.8171 7.8171 7.8651 7.8651 11.3026 11.3026 11.3266 11.3266 11.7672 11.7672 11.7954 11.7954 k = 0.1977 0.5000-0.0000 ( 4584 PWs) bands (ev): -3.9835 -3.9835 -3.9832 -3.9832 0.3302 0.3302 0.3387 0.3387 3.5173 3.5173 3.5437 3.5437 5.7372 5.7372 5.8060 5.8060 6.3082 6.3082 6.3193 6.3193 6.9624 6.9624 6.9654 6.9654 7.7977 7.7977 7.8388 7.8388 11.3232 11.3232 11.3439 11.3439 11.8175 11.8175 11.8450 11.8450 k = 0.2093 0.5000-0.0000 ( 4588 PWs) bands (ev): -3.9759 -3.9759 -3.9756 -3.9756 0.3736 0.3736 0.3825 0.3825 3.5268 3.5268 3.5554 3.5554 5.7094 5.7094 5.7874 5.7874 6.2696 6.2696 6.2858 6.2858 6.8273 6.8273 6.8332 6.8332 7.7792 7.7792 7.8145 7.8145 11.3426 11.3426 11.3603 11.3603 11.8701 11.8701 11.8964 11.8964 k = 0.2209 0.5000-0.0000 ( 4584 PWs) bands (ev): -3.9682 -3.9682 -3.9679 -3.9679 0.4192 0.4192 0.4284 0.4284 3.5356 3.5356 3.5664 3.5664 5.6830 5.6830 5.7698 5.7698 6.2230 6.2230 6.2423 6.2423 6.7021 6.7021 6.7080 6.7080 7.7614 7.7614 7.7917 7.7917 11.3627 11.3627 11.3774 11.3774 11.9236 11.9236 11.9483 11.9483 k = 0.2326 0.5000-0.0000 ( 4584 PWs) bands (ev): -3.9603 -3.9603 -3.9600 -3.9600 0.4668 0.4668 0.4763 0.4763 3.5435 3.5435 3.5764 3.5764 5.6580 5.6580 5.7531 5.7531 6.1651 6.1651 6.1837 6.1837 6.5925 6.5925 6.5943 6.5943 7.7442 7.7442 7.7700 7.7700 11.3845 11.3845 11.3963 11.3963 11.9771 11.9771 11.9997 11.9997 k = 0.2442 0.5000-0.0000 ( 4576 PWs) bands (ev): -3.9523 -3.9523 -3.9520 -3.9520 0.5164 0.5164 0.5262 0.5262 3.5506 3.5506 3.5854 3.5854 5.6346 5.6346 5.7366 5.7366 6.0930 6.0930 6.1052 6.1052 6.4967 6.4967 6.5041 6.5041 7.7276 7.7276 7.7493 7.7493 11.4089 11.4089 11.4179 11.4179 12.0298 12.0298 12.0499 12.0499 k = 0.2558 0.5000-0.0000 ( 4580 PWs) bands (ev): -3.9443 -3.9443 -3.9440 -3.9440 0.5678 0.5678 0.5779 0.5779 3.5566 3.5566 3.5932 3.5932 5.6126 5.6126 5.7190 5.7190 6.0063 6.0063 6.0068 6.0068 6.4174 6.4174 6.4374 6.4374 7.7115 7.7115 7.7295 7.7295 11.4364 11.4364 11.4425 11.4425 12.0813 12.0813 12.0983 12.0983 k = 0.2674 0.5000-0.0000 ( 4582 PWs) bands (ev): -3.9363 -3.9363 -3.9360 -3.9360 0.6210 0.6210 0.6313 0.6313 3.5616 3.5616 3.5998 3.5998 5.5916 5.5916 5.6960 5.6960 5.8940 5.8940 5.9116 5.9116 6.3546 6.3546 6.3879 6.3879 7.6961 7.6961 7.7106 7.7106 11.4673 11.4673 11.4706 11.4706 12.1310 12.1310 12.1444 12.1444 k = 0.2791 0.5000-0.0000 ( 4582 PWs) bands (ev): -3.9283 -3.9283 -3.9280 -3.9280 0.6758 0.6758 0.6863 0.6863 3.5657 3.5657 3.6051 3.6051 5.5701 5.5701 5.6559 5.6559 5.7751 5.7751 5.8253 5.8253 6.3042 6.3042 6.3495 6.3495 7.6813 7.6813 7.6926 7.6926 11.5018 11.5018 11.5023 11.5023 12.1784 12.1784 12.1876 12.1876 k = 0.2907 0.5000-0.0000 ( 4582 PWs) bands (ev): -3.9204 -3.9204 -3.9201 -3.9201 0.7320 0.7320 0.7427 0.7427 3.5687 3.5687 3.6091 3.6091 5.5405 5.5405 5.5802 5.5802 5.6619 5.6619 5.7703 5.7703 6.2623 6.2623 6.3181 6.3181 7.6673 7.6673 7.6755 7.6755 11.5377 11.5377 11.5400 11.5400 12.2228 12.2228 12.2271 12.2271 k = 0.3023 0.5000-0.0000 ( 4578 PWs) bands (ev): -3.9126 -3.9126 -3.9123 -3.9123 0.7895 0.7895 0.8004 0.8004 3.5707 3.5707 3.6118 3.6118 5.4718 5.4718 5.4748 5.4748 5.5888 5.5888 5.7435 5.7435 6.2264 6.2264 6.2912 6.2912 7.6541 7.6541 7.6595 7.6595 11.5767 11.5767 11.5819 11.5819 12.2620 12.2620 12.2630 12.2630 k = 0.3140 0.5000-0.0000 ( 4582 PWs) bands (ev): -3.9049 -3.9049 -3.9047 -3.9047 0.8481 0.8481 0.8590 0.8590 3.5719 3.5719 3.6133 3.6133 5.3576 5.3576 5.3599 5.3599 5.5613 5.5613 5.7290 5.7290 6.1948 6.1948 6.2672 6.2672 7.6417 7.6417 7.6446 7.6446 11.6193 11.6193 11.6273 11.6273 12.2920 12.2920 12.2980 12.2980 k = 0.3256 0.5000-0.0000 ( 4590 PWs) bands (ev): -3.8975 -3.8975 -3.8972 -3.8972 0.9076 0.9076 0.9185 0.9185 3.5722 3.5722 3.6135 3.6135 5.2372 5.2372 5.2381 5.2381 5.5475 5.5475 5.7194 5.7194 6.1669 6.1669 6.2455 6.2455 7.6302 7.6302 7.6308 7.6308 11.6652 11.6652 11.6760 11.6760 12.3168 12.3168 12.3267 12.3267 k = 0.3372 0.5000-0.0000 ( 4586 PWs) bands (ev): -3.8904 -3.8904 -3.8901 -3.8901 0.9675 0.9675 0.9784 0.9784 3.5719 3.5719 3.6127 3.6127 5.1160 5.1160 5.1170 5.1170 5.5386 5.5386 5.7119 5.7119 6.1421 6.1421 6.2256 6.2256 7.6182 7.6182 7.6196 7.6196 11.7144 11.7144 11.7279 11.7279 12.3370 12.3370 12.3493 12.3493 k = 0.3488 0.5000-0.0000 ( 4594 PWs) bands (ev): -3.8835 -3.8835 -3.8832 -3.8832 1.0277 1.0277 1.0385 1.0385 3.5710 3.5710 3.6109 3.6109 4.9962 4.9962 4.9988 4.9988 5.5324 5.5324 5.7052 5.7052 6.1203 6.1203 6.2071 6.2071 7.6068 7.6068 7.6100 7.6100 11.7665 11.7665 11.7827 11.7827 12.3535 12.3535 12.3667 12.3667 k = 0.3605 0.5000-0.0000 ( 4588 PWs) bands (ev): -3.8769 -3.8769 -3.8767 -3.8767 1.0878 1.0878 1.0984 1.0984 3.5697 3.5697 3.6083 3.6083 4.8800 4.8800 4.8839 4.8839 5.5285 5.5285 5.6987 5.6987 6.1015 6.1015 6.1899 6.1899 7.5966 7.5966 7.6012 7.6012 11.8213 11.8213 11.8399 11.8399 12.3669 12.3669 12.3803 12.3803 k = 0.3721 0.5000-0.0000 ( 4584 PWs) bands (ev): -3.8707 -3.8707 -3.8705 -3.8705 1.1473 1.1473 1.1577 1.1577 3.5681 3.5681 3.6050 3.6050 4.7682 4.7682 4.7730 4.7730 5.5263 5.5263 5.6919 5.6919 6.0855 6.0855 6.1739 6.1739 7.5876 7.5876 7.5933 7.5933 11.8783 11.8783 11.8992 11.8992 12.3782 12.3782 12.3913 12.3913 k = 0.3837 0.5000-0.0000 ( 4592 PWs) bands (ev): -3.8650 -3.8650 -3.8647 -3.8647 1.2056 1.2056 1.2157 1.2157 3.5664 3.5664 3.6012 3.6012 4.6616 4.6616 4.6671 4.6671 5.5257 5.5257 5.6844 5.6844 6.0725 6.0725 6.1591 6.1591 7.5798 7.5798 7.5863 7.5863 11.9371 11.9371 11.9601 11.9601 12.3877 12.3877 12.4004 12.4004 k = 0.3953 0.5000-0.0000 ( 4584 PWs) bands (ev): -3.8596 -3.8596 -3.8594 -3.8594 1.2623 1.2623 1.2719 1.2719 3.5646 3.5646 3.5970 3.5970 4.5611 4.5611 4.5670 4.5670 5.5266 5.5266 5.6762 5.6762 6.0622 6.0622 6.1453 6.1453 7.5731 7.5731 7.5802 7.5802 11.9971 11.9971 12.0219 12.0219 12.3959 12.3959 12.4083 12.4083 k = 0.4070 0.5000-0.0000 ( 4588 PWs) bands (ev): -3.8547 -3.8547 -3.8546 -3.8546 1.3167 1.3167 1.3257 1.3257 3.5630 3.5630 3.5927 3.5927 4.4674 4.4674 4.4734 4.4734 5.5288 5.5288 5.6671 5.6671 6.0546 6.0546 6.1324 6.1324 7.5675 7.5675 7.5747 7.5747 12.0578 12.0578 12.0837 12.0837 12.4031 12.4031 12.4154 12.4154 k = 0.4186 0.5000-0.0000 ( 4588 PWs) bands (ev): -3.8504 -3.8504 -3.8502 -3.8502 1.3679 1.3679 1.3762 1.3762 3.5616 3.5616 3.5882 3.5882 4.3814 4.3814 4.3873 4.3873 5.5321 5.5321 5.6573 5.6573 6.0493 6.0493 6.1205 6.1205 7.5630 7.5630 7.5700 7.5700 12.1182 12.1182 12.1446 12.1446 12.4096 12.4096 12.4219 12.4219 k = 0.4302 0.5000-0.0000 ( 4590 PWs) bands (ev): -3.8465 -3.8465 -3.8464 -3.8464 1.4151 1.4151 1.4227 1.4227 3.5605 3.5605 3.5839 3.5839 4.3040 4.3040 4.3096 4.3096 5.5366 5.5366 5.6470 5.6470 6.0463 6.0463 6.1095 6.1095 7.5593 7.5593 7.5660 7.5660 12.1772 12.1772 12.2031 12.2031 12.4156 12.4156 12.4284 12.4284 k = 0.4419 0.5000-0.0000 ( 4590 PWs) bands (ev): -3.8432 -3.8432 -3.8431 -3.8431 1.4575 1.4575 1.4641 1.4641 3.5599 3.5599 3.5797 3.5797 4.2361 4.2361 4.2412 4.2412 5.5420 5.5420 5.6361 5.6361 6.0452 6.0452 6.0994 6.0994 7.5566 7.5566 7.5626 7.5626 12.2334 12.2334 12.2572 12.2572 12.4216 12.4216 12.4355 12.4355 k = 0.4535 0.5000-0.0000 ( 4594 PWs) bands (ev): -3.8405 -3.8405 -3.8404 -3.8404 1.4941 1.4941 1.4996 1.4996 3.5597 3.5597 3.5759 3.5759 4.1789 4.1789 4.1833 4.1833 5.5484 5.5484 5.6251 5.6251 6.0458 6.0458 6.0901 6.0901 7.5546 7.5546 7.5597 7.5597 12.2846 12.2846 12.3042 12.3042 12.4284 12.4284 12.4440 12.4440 k = 0.4651 0.5000-0.0000 ( 4580 PWs) bands (ev): -3.8384 -3.8384 -3.8383 -3.8383 1.5239 1.5239 1.5281 1.5281 3.5601 3.5601 3.5723 3.5723 4.1332 4.1332 4.1367 4.1367 5.5558 5.5558 5.6140 5.6140 6.0478 6.0478 6.0815 6.0815 7.5533 7.5533 7.5573 7.5573 12.3275 12.3275 12.3407 12.3407 12.4374 12.4374 12.4547 12.4547 k = 0.4767 0.5000-0.0000 ( 4588 PWs) bands (ev): -3.8368 -3.8368 -3.8368 -3.8368 1.5461 1.5461 1.5490 1.5490 3.5610 3.5610 3.5692 3.5692 4.1001 4.1001 4.1025 4.1025 5.5639 5.5639 5.6031 5.6031 6.0510 6.0510 6.0738 6.0738 7.5527 7.5527 7.5554 7.5554 12.3580 12.3580 12.3645 12.3645 12.4500 12.4500 12.4665 12.4665 k = 0.4884 0.5000-0.0000 ( 4584 PWs) bands (ev): -3.8359 -3.8359 -3.8358 -3.8358 1.5601 1.5601 1.5616 1.5616 3.5624 3.5624 3.5665 3.5665 4.0801 4.0801 4.0814 4.0814 5.5728 5.5728 5.5925 5.5925 6.0553 6.0553 6.0668 6.0668 7.5526 7.5526 7.5540 7.5540 12.3746 12.3746 12.3768 12.3768 12.4644 12.4644 12.4748 12.4748 k = 0.5000 0.5000-0.0000 ( 4584 PWs) bands (ev): -3.8356 -3.8356 -3.8356 -3.8356 1.5653 1.5653 1.5653 1.5653 3.5642 3.5642 3.5642 3.5642 4.0738 4.0738 4.0738 4.0738 5.5824 5.5824 5.5824 5.5824 6.0606 6.0606 6.0606 6.0606 7.5531 7.5531 7.5531 7.5531 12.3800 12.3800 12.3800 12.3800 12.4743 12.4743 12.4743 12.4743 k = 0.5000 0.5000-0.0000 ( 4584 PWs) bands (ev): -3.8356 -3.8356 -3.8356 -3.8356 1.5653 1.5653 1.5653 1.5653 3.5642 3.5642 3.5642 3.5642 4.0738 4.0738 4.0738 4.0738 5.5824 5.5824 5.5824 5.5824 6.0606 6.0606 6.0606 6.0606 7.5531 7.5531 7.5531 7.5531 12.3800 12.3800 12.3800 12.3800 12.4743 12.4743 12.4743 12.4743 k = 0.4917 0.4917-0.0000 ( 4584 PWs) bands (ev): -3.8366 -3.8366 -3.8352 -3.8352 1.5547 1.5547 1.5667 1.5667 3.5622 3.5622 3.5667 3.5667 4.0748 4.0748 4.0871 4.0871 5.5723 5.5723 5.5930 5.5930 6.0553 6.0553 6.0669 6.0669 7.5525 7.5525 7.5542 7.5542 12.3721 12.3721 12.3794 12.3794 12.4629 12.4629 12.4756 12.4756 k = 0.4833 0.4833-0.0000 ( 4586 PWs) bands (ev): -3.8396 -3.8396 -3.8340 -3.8340 1.5237 1.5237 1.5709 1.5709 3.5602 3.5602 3.5702 3.5702 4.0777 4.0777 4.1259 4.1259 5.5608 5.5608 5.6062 5.6062 6.0509 6.0509 6.0740 6.0740 7.5517 7.5517 7.5565 7.5565 12.3496 12.3496 12.3759 12.3759 12.4397 12.4397 12.4710 12.4710 k = 0.4750 0.4750-0.0000 ( 4578 PWs) bands (ev): -3.8446 -3.8446 -3.8322 -3.8322 1.4741 1.4741 1.5780 1.5780 3.5579 3.5579 3.5752 3.5752 4.0825 4.0825 4.1885 4.1885 5.5462 5.5462 5.6231 5.6231 6.0476 6.0476 6.0821 6.0821 7.5508 7.5508 7.5603 7.5603 12.3146 12.3146 12.3632 12.3632 12.4112 12.4112 12.4634 12.4634 k = 0.4667 0.4667-0.0000 ( 4594 PWs) bands (ev): -3.8517 -3.8517 -3.8296 -3.8296 1.4083 1.4083 1.5878 1.5878 3.5556 3.5556 3.5819 3.5819 4.0893 4.0893 4.2722 4.2722 5.5275 5.5275 5.6443 5.6443 6.0455 6.0455 6.0911 6.0911 7.5498 7.5498 7.5655 7.5655 12.2699 12.2699 12.3256 12.3256 12.3953 12.3953 12.4539 12.4539 k = 0.4583 0.4583-0.0000 ( 4590 PWs) bands (ev): -3.8608 -3.8608 -3.8263 -3.8263 1.3292 1.3292 1.6004 1.6004 3.5535 3.5535 3.5904 3.5904 4.0981 4.0981 4.3741 4.3741 5.5042 5.5042 5.6697 5.6697 6.0448 6.0448 6.1013 6.1013 7.5491 7.5491 7.5722 7.5722 12.2179 12.2179 12.2690 12.2690 12.3894 12.3894 12.4426 12.4426 k = 0.4500 0.4500-0.0000 ( 4574 PWs) bands (ev): -3.8718 -3.8718 -3.8223 -3.8223 1.2395 1.2395 1.6158 1.6158 3.5520 3.5520 3.6006 3.6006 4.1088 4.1088 4.4914 4.4914 5.4758 5.4758 5.6991 5.6991 6.0455 6.0455 6.1129 6.1129 7.5490 7.5490 7.5804 7.5804 12.1598 12.1598 12.2049 12.2049 12.3854 12.3854 12.4296 12.4296 k = 0.4417 0.4417-0.0000 ( 4574 PWs) bands (ev): -3.8849 -3.8849 -3.8177 -3.8177 1.1416 1.1416 1.6341 1.6341 3.5514 3.5514 3.6128 3.6128 4.1215 4.1215 4.6216 4.6216 5.4424 5.4424 5.7318 5.7318 6.0477 6.0477 6.1259 6.1259 7.5498 7.5498 7.5902 7.5902 12.0964 12.0964 12.1386 12.1386 12.3805 12.3805 12.4153 12.4153 k = 0.4333 0.4333-0.0000 ( 4580 PWs) bands (ev): -3.8999 -3.8999 -3.8125 -3.8125 1.0375 1.0375 1.6551 1.6551 3.5521 3.5521 3.6267 3.6267 4.1362 4.1362 4.7624 4.7624 5.4040 5.4040 5.7672 5.7672 6.0512 6.0512 6.1406 6.1406 7.5519 7.5519 7.6015 7.6015 12.0289 12.0289 12.0724 12.0724 12.3726 12.3726 12.4009 12.4009 k = 0.4250 0.4250-0.0000 ( 4583 PWs) bands (ev): -3.9168 -3.9168 -3.8068 -3.8068 0.9289 0.9289 1.6789 1.6789 3.5546 3.5546 3.6425 3.6425 4.1530 4.1530 4.9119 4.9119 5.3611 5.3611 5.8047 5.8047 6.0562 6.0562 6.1571 6.1571 7.5556 7.5556 7.6144 7.6144 11.9597 11.9597 12.0068 12.0068 12.3590 12.3590 12.3881 12.3881 k = 0.4167 0.4167-0.0000 ( 4583 PWs) bands (ev): -3.9356 -3.9356 -3.8005 -3.8005 0.8172 0.8172 1.7055 1.7055 3.5591 3.5591 3.6601 3.6601 4.1717 4.1717 5.0677 5.0677 5.3145 5.3145 5.8437 5.8437 6.0623 6.0623 6.1755 6.1755 7.5612 7.5612 7.6289 7.6289 11.8913 11.8913 11.9415 11.9415 12.3393 12.3393 12.3761 12.3761 k = 0.4083 0.4083-0.0000 ( 4569 PWs) bands (ev): -3.9563 -3.9563 -3.7939 -3.7939 0.7036 0.7036 1.7349 1.7349 3.5660 3.5660 3.6796 3.6796 4.1926 4.1926 5.2169 5.2169 5.2764 5.2764 5.8836 5.8836 6.0695 6.0695 6.1959 6.1959 7.5688 7.5688 7.6450 7.6450 11.8257 11.8257 11.8763 11.8763 12.3150 12.3150 12.3607 12.3607 k = 0.4000 0.4000-0.0000 ( 4561 PWs) bands (ev): -3.9788 -3.9788 -3.7868 -3.7868 0.5888 0.5888 1.7671 1.7671 3.5756 3.5756 3.7009 3.7009 4.2155 4.2155 5.2007 5.2007 5.4039 5.4039 5.9247 5.9247 6.0777 6.0777 6.2183 6.2183 7.5787 7.5787 7.6626 7.6626 11.7638 11.7638 11.8117 11.8117 12.2874 12.2874 12.3366 12.3366 k = 0.3917 0.3917-0.0000 ( 4571 PWs) bands (ev): -4.0030 -4.0030 -3.7795 -3.7795 0.4735 0.4735 1.8021 1.8021 3.5883 3.5883 3.7240 3.7240 4.2405 4.2405 5.1443 5.1443 5.5695 5.5695 5.9682 5.9682 6.0869 6.0869 6.2428 6.2428 7.5909 7.5909 7.6819 7.6819 11.7053 11.7053 11.7490 11.7490 12.2568 12.2568 12.3020 12.3020 k = 0.3833 0.3833-0.0000 ( 4579 PWs) bands (ev): -4.0290 -4.0290 -3.7720 -3.7720 0.3584 0.3584 1.8399 1.8399 3.6042 3.6042 3.7490 3.7490 4.2677 4.2677 5.0844 5.0844 5.7302 5.7302 6.0195 6.0195 6.0971 6.0971 6.2693 6.2693 7.6055 7.6055 7.7027 7.7027 11.6472 11.6472 11.6919 11.6919 12.2233 12.2233 12.2611 12.2611 k = 0.3750 0.3750-0.0000 ( 4591 PWs) bands (ev): -4.0567 -4.0567 -3.7643 -3.7643 0.2439 0.2439 1.8804 1.8804 3.6235 3.6235 3.7759 3.7759 4.2970 4.2970 5.0224 5.0224 5.8659 5.8659 6.0942 6.0942 6.1105 6.1105 6.2977 6.2977 7.6225 7.6225 7.7252 7.7252 11.5854 11.5854 11.6452 11.6452 12.1872 12.1872 12.2186 12.2186 k = 0.3667 0.3667-0.0000 ( 4589 PWs) bands (ev): -4.0859 -4.0859 -3.7566 -3.7566 0.1304 0.1304 1.9237 1.9237 3.6464 3.6464 3.8045 3.8045 4.3284 4.3284 4.9594 4.9594 5.9509 5.9509 6.1189 6.1189 6.2244 6.2244 6.3285 6.3285 7.6420 7.6420 7.7492 7.7492 11.5192 11.5192 11.6092 11.6092 12.1496 12.1496 12.1768 12.1768 k = 0.3583 0.3583-0.0000 ( 4589 PWs) bands (ev): -4.1167 -4.1167 -3.7488 -3.7488 0.0182 0.0182 1.9697 1.9697 3.6731 3.6731 3.8351 3.8351 4.3618 4.3618 4.8959 4.8959 5.9959 5.9959 6.1317 6.1317 6.3547 6.3547 6.3955 6.3955 7.6640 7.6640 7.7747 7.7747 11.4504 11.4504 11.5817 11.5817 12.1117 12.1117 12.1366 12.1366 k = 0.3500 0.3500-0.0000 ( 4585 PWs) bands (ev): -4.1488 -4.1488 -3.7412 -3.7412 -0.0925 -0.0925 2.0185 2.0185 3.7035 3.7035 3.8674 3.8674 4.3973 4.3973 4.8327 4.8327 6.0220 6.0220 6.1453 6.1453 6.3909 6.3909 6.5748 6.5748 7.6884 7.6884 7.8018 7.8018 11.3798 11.3798 11.5608 11.5608 12.0732 12.0732 12.1002 12.1002 k = 0.3417 0.3417-0.0000 ( 4593 PWs) bands (ev): -4.1824 -4.1824 -3.7337 -3.7337 -0.2015 -0.2015 2.0701 2.0701 3.7376 3.7376 3.9016 3.9016 4.4344 4.4344 4.7706 4.7706 6.0377 6.0377 6.1595 6.1595 6.4255 6.4255 6.7644 6.7644 7.7151 7.7151 7.8304 7.8304 11.3077 11.3077 11.5444 11.5444 12.0319 12.0319 12.0721 12.0721 k = 0.3333 0.3333-0.0000 ( 4597 PWs) bands (ev): -4.2172 -4.2172 -3.7265 -3.7265 -0.3085 -0.3085 2.1244 2.1244 3.7754 3.7754 3.9376 3.9376 4.4726 4.4726 4.7110 4.7110 6.0458 6.0458 6.1745 6.1745 6.4608 6.4608 6.9585 6.9585 7.7442 7.7442 7.8604 7.8604 11.2343 11.2343 11.5302 11.5302 11.9866 11.9866 12.0553 12.0553 k = 0.3250 0.3250-0.0000 ( 4593 PWs) bands (ev): -4.2531 -4.2531 -3.7196 -3.7196 -0.4135 -0.4135 2.1814 2.1814 3.8168 3.8168 3.9755 3.9755 4.5089 4.5089 4.6572 4.6572 6.0478 6.0478 6.1901 6.1901 6.4966 6.4966 7.1550 7.1550 7.7758 7.7758 7.8917 7.8917 11.1594 11.1594 11.5160 11.5160 11.9380 11.9380 12.0509 12.0509 k = 0.3167 0.3167-0.0000 ( 4593 PWs) bands (ev): -4.2901 -4.2901 -3.7132 -3.7132 -0.5163 -0.5163 2.2412 2.2412 3.8615 3.8615 4.0151 4.0151 4.5292 4.5292 4.6237 4.6237 6.0444 6.0444 6.2065 6.2065 6.5328 6.5328 7.3529 7.3529 7.8099 7.8099 7.9243 7.9243 11.0831 11.0831 11.4999 11.4999 11.8863 11.8863 12.0584 12.0584 k = 0.3083 0.3083-0.0000 ( 4591 PWs) bands (ev): -4.3281 -4.3281 -3.7072 -3.7072 -0.6168 -0.6168 2.3036 2.3036 3.9094 3.9094 4.0565 4.0565 4.5056 4.5056 4.6391 4.6391 6.0364 6.0364 6.2238 6.2238 6.5690 6.5690 7.5507 7.5507 7.8472 7.8472 7.9582 7.9582 11.0051 11.0051 11.4810 11.4810 11.8313 11.8313 12.0732 12.0732 k = 0.3000 0.3000-0.0000 ( 4593 PWs) bands (ev): -4.3668 -4.3668 -3.7018 -3.7018 -0.7150 -0.7150 2.3687 2.3687 3.9599 3.9599 4.0996 4.0996 4.4610 4.4610 4.6810 4.6810 6.0245 6.0245 6.2420 6.2420 6.6047 6.6047 7.7443 7.7443 7.8908 7.8908 7.9933 7.9933 10.9254 10.9254 11.4593 11.4593 11.7728 11.7728 12.0733 12.0733 k = 0.2917 0.2917-0.0000 ( 4589 PWs) bands (ev): -4.4063 -4.4063 -3.6970 -3.6970 -0.8107 -0.8107 2.4366 2.4366 4.0127 4.0127 4.1441 4.1441 4.4148 4.4148 4.7308 4.7308 6.0096 6.0096 6.2612 6.2612 6.6396 6.6396 7.8936 7.8936 7.9787 7.9787 8.0309 8.0309 10.8438 10.8438 11.4357 11.4357 11.7106 11.7106 12.0430 12.0430 k = 0.2833 0.2833-0.0000 ( 4585 PWs) bands (ev): -4.4464 -4.4464 -3.6928 -3.6928 -0.9038 -0.9038 2.5070 2.5070 4.0670 4.0670 4.1890 4.1890 4.3720 4.3720 4.7847 4.7847 5.9926 5.9926 6.2814 6.2814 6.6734 6.6734 7.9527 7.9527 8.0633 8.0633 8.1637 8.1637 10.7602 10.7602 11.4112 11.4112 11.6442 11.6442 12.0003 12.0003 k = 0.2750 0.2750-0.0000 ( 4577 PWs) bands (ev): -4.4870 -4.4870 -3.6894 -3.6894 -0.9945 -0.9945 2.5802 2.5802 4.1218 4.1218 4.2306 4.2306 4.3381 4.3381 4.8417 4.8417 5.9745 5.9745 6.3028 6.3028 6.7054 6.7054 7.9995 7.9995 8.1013 8.1013 8.3560 8.3560 10.6745 10.6745 11.3868 11.3868 11.5737 11.5737 11.9525 11.9525 k = 0.2667 0.2667-0.0000 ( 4569 PWs) bands (ev): -4.5279 -4.5279 -3.6868 -3.6868 -1.0825 -1.0825 2.6559 2.6559 4.1744 4.1744 4.2518 4.2518 4.3328 4.3328 4.9015 4.9015 5.9565 5.9565 6.3253 6.3253 6.7355 6.7355 8.0460 8.0460 8.1392 8.1392 8.5480 8.5480 10.5865 10.5865 11.3632 11.3632 11.4994 11.4994 11.9014 11.9014 k = 0.2583 0.2583-0.0000 ( 4573 PWs) bands (ev): -4.5690 -4.5690 -3.6850 -3.6850 -1.1678 -1.1678 2.7343 2.7343 4.2062 4.2062 4.2579 4.2579 4.3686 4.3686 4.9640 4.9640 5.9401 5.9401 6.3491 6.3491 6.7630 6.7630 8.0936 8.0936 8.1773 8.1773 8.7367 8.7367 10.4960 10.4960 11.3401 11.3401 11.4229 11.4229 11.8477 11.8477 k = 0.2500 0.2500-0.0000 ( 4577 PWs) bands (ev): -4.6102 -4.6102 -3.6840 -3.6840 -1.2505 -1.2505 2.8152 2.8152 4.1916 4.1916 4.3002 4.3002 4.4190 4.4190 5.0290 5.0290 5.9266 5.9266 6.3741 6.3741 6.7877 6.7877 8.1423 8.1423 8.2156 8.2156 8.9205 8.9205 10.4031 10.4031 11.3079 11.3079 11.3552 11.3552 11.7921 11.7921 k = 0.2417 0.2417-0.0000 ( 4575 PWs) bands (ev): -4.6514 -4.6514 -3.6838 -3.6838 -1.3306 -1.3306 2.8987 2.8987 4.1679 4.1679 4.3507 4.3507 4.4736 4.4736 5.0965 5.0965 5.9177 5.9177 6.4004 6.4004 6.8091 6.8091 8.1916 8.1916 8.2543 8.2543 9.0977 9.0977 10.3076 10.3076 11.2391 11.2391 11.3254 11.3254 11.7351 11.7351 k = 0.2333 0.2333-0.0000 ( 4569 PWs) bands (ev): -4.6925 -4.6925 -3.6844 -3.6844 -1.4079 -1.4079 2.9847 2.9847 4.1457 4.1457 4.4001 4.4001 4.5298 4.5298 5.1664 5.1664 5.9152 5.9152 6.4282 6.4282 6.8268 6.8268 8.2407 8.2407 8.2939 8.2939 9.2667 9.2667 10.2096 10.2096 11.1547 11.1547 11.3143 11.3143 11.6772 11.6772 k = 0.2250 0.2250-0.0000 ( 4573 PWs) bands (ev): -4.7333 -4.7333 -3.6859 -3.6859 -1.4824 -1.4824 3.0733 3.0733 4.1269 4.1269 4.4460 4.4460 4.5867 4.5867 5.2386 5.2386 5.9208 5.9208 6.4573 6.4573 6.8404 6.8404 8.2877 8.2877 8.3355 8.3355 9.4256 9.4256 10.1089 10.1089 11.0672 11.0672 11.3110 11.3110 11.6189 11.6189 k = 0.2167 0.2167-0.0000 ( 4577 PWs) bands (ev): -4.7738 -4.7738 -3.6882 -3.6882 -1.5543 -1.5543 3.1642 3.1642 4.1119 4.1119 4.4866 4.4866 4.6440 4.6440 5.3131 5.3131 5.9361 5.9361 6.4879 6.4879 6.8498 6.8498 8.3304 8.3304 8.3808 8.3808 9.5726 9.5726 10.0057 10.0057 10.9794 10.9794 11.3143 11.3143 11.5607 11.5607 k = 0.2083 0.2083-0.0000 ( 4565 PWs) bands (ev): -4.8137 -4.8137 -3.6913 -3.6913 -1.6234 -1.6234 3.2576 3.2576 4.1011 4.1011 4.5206 4.5206 4.7019 4.7019 5.3898 5.3898 5.9624 5.9624 6.5200 6.5200 6.8546 6.8546 8.3677 8.3677 8.4301 8.4301 9.7050 9.7050 9.9009 9.9009 10.8927 10.8927 11.3238 11.3238 11.5032 11.5032 k = 0.2000 0.2000-0.0000 ( 4567 PWs) bands (ev): -4.8530 -4.8530 -3.6951 -3.6951 -1.6897 -1.6897 3.3534 3.3534 4.0945 4.0945 4.5466 4.5466 4.7607 4.7607 5.4686 5.4686 6.0006 6.0006 6.5536 6.5536 6.8547 6.8547 8.4001 8.4001 8.4819 8.4819 9.7791 9.7791 9.8371 9.8371 10.8082 10.8082 11.3391 11.3391 11.4469 11.4469 k = 0.1917 0.1917-0.0000 ( 4571 PWs) bands (ev): -4.8917 -4.8917 -3.6997 -3.6997 -1.7533 -1.7533 3.4514 3.4514 4.0921 4.0921 4.5639 4.5639 4.8207 4.8207 5.5493 5.5493 6.0508 6.0508 6.5889 6.5889 6.8498 6.8498 8.4285 8.4285 8.5346 8.5346 9.6762 9.6762 9.9320 9.9320 10.7270 10.7270 11.3591 11.3591 11.3924 11.3924 k = 0.1833 0.1833-0.0000 ( 4575 PWs) bands (ev): -4.9294 -4.9294 -3.7048 -3.7048 -1.8142 -1.8142 3.5518 3.5518 4.0939 4.0939 4.5728 4.5728 4.8820 4.8820 5.6319 5.6319 6.1128 6.1128 6.6258 6.6258 6.8399 6.8399 8.4530 8.4530 8.5868 8.5868 9.5632 9.5632 10.0189 10.0189 10.6500 10.6500 11.3402 11.3402 11.3821 11.3821 k = 0.1750 0.1750-0.0000 ( 4575 PWs) bands (ev): -4.9663 -4.9663 -3.7106 -3.7106 -1.8723 -1.8723 3.6543 3.6543 4.0999 4.0999 4.5738 4.5738 4.9447 4.9447 5.7162 5.7162 6.1855 6.1855 6.6645 6.6645 6.8250 6.8250 8.4735 8.4735 8.6377 8.6377 9.4473 9.4473 10.0915 10.0915 10.5780 10.5780 11.2909 11.2909 11.4059 11.4059 k = 0.1667 0.1667-0.0000 ( 4559 PWs) bands (ev): -5.0021 -5.0021 -3.7169 -3.7169 -1.9276 -1.9276 3.7589 3.7589 4.1099 4.1099 4.5680 4.5680 5.0085 5.0085 5.8020 5.8020 6.2677 6.2677 6.7051 6.7051 6.8052 6.8052 8.4896 8.4896 8.6863 8.6863 9.3291 9.3291 10.1508 10.1508 10.5119 10.5119 11.2449 11.2449 11.4281 11.4281 k = 0.1583 0.1583-0.0000 ( 4557 PWs) bands (ev): -5.0368 -5.0368 -3.7236 -3.7236 -1.9802 -1.9802 3.8655 3.8655 4.1239 4.1239 4.5567 4.5567 5.0734 5.0734 5.8891 5.8891 6.3578 6.3578 6.7476 6.7476 6.7805 6.7805 8.5012 8.5012 8.7320 8.7320 9.2089 9.2089 10.1982 10.1982 10.4525 10.4525 11.2027 11.2027 11.4348 11.4348 k = 0.1500 0.1500-0.0000 ( 4553 PWs) bands (ev): -5.0703 -5.0703 -3.7306 -3.7306 -2.0301 -2.0301 3.9740 3.9740 4.1416 4.1416 4.5411 4.5411 5.1390 5.1390 5.9773 5.9773 6.4539 6.4539 6.7510 6.7510 6.7929 6.7929 8.5079 8.5079 8.7739 8.7739 9.0870 9.0870 10.2348 10.2348 10.4012 10.4012 11.1646 11.1646 11.3009 11.3009 k = 0.1417 0.1417-0.0000 ( 4553 PWs) bands (ev): -5.1024 -5.1024 -3.7379 -3.7379 -2.0772 -2.0772 4.0841 4.0841 4.1629 4.1629 4.5223 4.5223 5.2051 5.2051 6.0663 6.0663 6.5539 6.5539 6.7177 6.7177 6.8408 6.8408 8.5094 8.5094 8.8108 8.8108 8.9643 8.9643 10.2590 10.2590 10.3617 10.3617 11.1306 11.1306 11.1541 11.1541 k = 0.1333 0.1333-0.0000 ( 4557 PWs) bands (ev): -5.1332 -5.1332 -3.7455 -3.7455 -2.1215 -2.1215 4.1842 4.1842 4.1992 4.1992 4.5015 4.5015 5.2715 5.2715 6.1557 6.1557 6.6504 6.6504 6.6853 6.6853 6.8929 6.8929 8.5055 8.5055 8.8230 8.8230 8.8603 8.8603 10.2624 10.2624 10.3442 10.3442 11.0065 11.0065 11.1022 11.1022 k = 0.1250 0.1250-0.0000 ( 4555 PWs) bands (ev): -5.1625 -5.1625 -3.7531 -3.7531 -2.1632 -2.1632 4.2138 4.2138 4.3103 4.3103 4.4796 4.4796 5.3378 5.3378 6.2451 6.2451 6.6352 6.6352 6.7592 6.7592 6.9513 6.9513 8.4957 8.4957 8.7092 8.7092 8.8766 8.8766 10.2436 10.2436 10.3512 10.3512 10.8616 10.8616 11.0778 11.0778 k = 0.1167 0.1167-0.0000 ( 4553 PWs) bands (ev): -5.1902 -5.1902 -3.7607 -3.7607 -2.2021 -2.2021 4.2437 4.2437 4.4234 4.4234 4.4589 4.4589 5.4036 5.4036 6.3339 6.3339 6.5915 6.5915 6.8520 6.8520 7.0195 7.0195 8.4787 8.4787 8.5855 8.5855 8.8989 8.8989 10.2184 10.2184 10.3676 10.3676 10.7196 10.7196 11.0580 11.0580 k = 0.1083 0.1083-0.0000 ( 4563 PWs) bands (ev): -5.2164 -5.2164 -3.7682 -3.7682 -2.2383 -2.2383 4.2750 4.2750 4.4349 4.4349 4.5418 4.5418 5.4686 5.4686 6.4204 6.4204 6.5461 6.5461 6.9338 6.9338 7.1010 7.1010 8.4333 8.4333 8.4840 8.4840 8.9169 8.9169 10.1940 10.1940 10.3862 10.3862 10.5818 10.5818 11.0425 11.0425 k = 0.1000 0.1000-0.0000 ( 4567 PWs) bands (ev): -5.2409 -5.2409 -3.7756 -3.7756 -2.2718 -2.2718 4.3059 4.3059 4.4167 4.4167 4.6581 4.6581 5.5322 5.5322 6.4766 6.4766 6.5275 6.5275 7.0041 7.0041 7.1944 7.1944 8.3184 8.3184 8.4468 8.4468 8.9305 8.9305 10.1713 10.1713 10.4026 10.4026 10.4527 10.4527 11.0309 11.0309 k = 0.0917 0.0917-0.0000 ( 4563 PWs) bands (ev): -5.2636 -5.2636 -3.7827 -3.7827 -2.3026 -2.3026 4.3308 4.3308 4.4068 4.4068 4.7750 4.7750 5.5940 5.5940 6.4369 6.4369 6.6014 6.6014 7.0668 7.0668 7.2944 7.2944 8.1924 8.1924 8.4169 8.4169 8.9400 8.9400 10.1497 10.1497 10.3174 10.3174 10.4325 10.4325 11.0227 11.0227 k = 0.0833 0.0833-0.0000 ( 4565 PWs) bands (ev): -5.2845 -5.2845 -3.7895 -3.7895 -2.3307 -2.3307 4.3372 4.3372 4.4177 4.4177 4.8918 4.8918 5.6532 5.6532 6.3866 6.3866 6.6830 6.6830 7.1254 7.1254 7.3955 7.3955 8.0659 8.0659 8.3848 8.3848 8.9461 8.9461 10.1279 10.1279 10.1984 10.1984 10.4557 10.4557 11.0172 11.0172 k = 0.0750 0.0750-0.0000 ( 4569 PWs) bands (ev): -5.3036 -5.3036 -3.7959 -3.7959 -2.3561 -2.3561 4.3273 4.3273 4.4469 4.4469 5.0080 5.0080 5.7092 5.7092 6.3358 6.3358 6.7621 6.7621 7.1820 7.1820 7.4939 7.4939 7.9406 7.9406 8.3503 8.3503 8.9494 8.9494 10.0797 10.0797 10.1122 10.1122 10.4824 10.4824 11.0133 11.0133 k = 0.0667 0.0667-0.0000 ( 4571 PWs) bands (ev): -5.3208 -5.3208 -3.8018 -3.8018 -2.3788 -2.3788 4.3129 4.3129 4.4822 4.4822 5.1226 5.1226 5.7609 5.7609 6.2864 6.2864 6.8373 6.8373 7.2374 7.2374 7.5866 7.5866 7.8177 7.8177 8.3144 8.3144 8.9506 8.9506 9.9775 9.9775 10.0875 10.0875 10.5126 10.5126 11.0096 11.0096 k = 0.0583 0.0583-0.0000 ( 4567 PWs) bands (ev): -5.3361 -5.3361 -3.8072 -3.8072 -2.3989 -2.3989 4.2982 4.2982 4.5188 4.5188 5.2346 5.2346 5.8072 5.8072 6.2401 6.2401 6.9073 6.9073 7.2917 7.2917 7.6702 7.6702 7.6991 7.6991 8.2784 8.2784 8.9503 8.9503 9.8822 9.8822 10.0644 10.0644 10.5465 10.5465 11.0041 11.0042 k = 0.0500 0.0500-0.0000 ( 4573 PWs) bands (ev): -5.3494 -5.3494 -3.8120 -3.8120 -2.4162 -2.4162 4.2846 4.2846 4.5545 4.5545 5.3426 5.3426 5.8467 5.8467 6.1988 6.1988 6.9709 6.9709 7.3446 7.3446 7.5843 7.5843 7.7442 7.7442 8.2443 8.2443 8.9490 8.9490 9.7970 9.7970 10.0413 10.0413 10.5843 10.5843 10.9966 10.9966 k = 0.0417 0.0417-0.0000 ( 4569 PWs) bands (ev): -5.3607 -5.3607 -3.8161 -3.8161 -2.4309 -2.4309 4.2727 4.2727 4.5880 4.5880 5.4445 5.4445 5.8777 5.8777 6.1645 6.1645 7.0269 7.0269 7.3939 7.3939 7.4800 7.4800 7.8024 7.8024 8.2149 8.2149 8.9472 8.9472 9.7228 9.7228 10.0189 10.0189 10.6259 10.6259 10.9885 10.9885 k = 0.0333 0.0333-0.0000 ( 4567 PWs) bands (ev): -5.3700 -5.3700 -3.8196 -3.8196 -2.4429 -2.4429 4.2626 4.2626 4.6178 4.6178 5.5376 5.5376 5.8986 5.8986 6.1393 6.1393 7.0737 7.0737 7.3765 7.3765 7.4502 7.4502 7.8427 7.8427 8.1934 8.1934 8.9453 8.9453 9.6606 9.6606 9.9981 9.9981 10.6709 10.6709 10.9815 10.9815 k = 0.0250 0.0250-0.0000 ( 4563 PWs) bands (ev): -5.3773 -5.3773 -3.8223 -3.8223 -2.4522 -2.4522 4.2547 4.2547 4.6427 4.6427 5.6182 5.6182 5.9091 5.9091 6.1242 6.1242 7.1092 7.1092 7.2989 7.2989 7.4917 7.4917 7.8636 7.8636 8.1819 8.1819 8.9436 8.9436 9.6113 9.6113 9.9803 9.9803 10.7177 10.7177 10.9761 10.9762 k = 0.0167 0.0167-0.0000 ( 4571 PWs) bands (ev): -5.3825 -5.3825 -3.8243 -3.8243 -2.4589 -2.4589 4.2490 4.2490 4.6616 4.6616 5.6817 5.6817 5.9115 5.9115 6.1174 6.1174 7.1295 7.1295 7.2422 7.2422 7.5280 7.5280 7.8685 7.8685 8.1792 8.1792 8.9422 8.9422 9.5755 9.5755 9.9667 9.9667 10.7637 10.7637 10.9723 10.9723 k = 0.0083 0.0083-0.0000 ( 4575 PWs) bands (ev): -5.3856 -5.3856 -3.8255 -3.8255 -2.4629 -2.4629 4.2455 4.2455 4.6734 4.6734 5.7230 5.7230 5.9102 5.9102 6.1154 6.1154 7.1317 7.1317 7.2157 7.2157 7.5531 7.5531 7.8655 7.8655 8.1805 8.1805 8.9413 8.9413 9.5538 9.5538 9.9580 9.9580 10.8020 10.8020 10.9696 10.9696 k = 0.0000 0.0000 0.0000 ( 4571 PWs) bands (ev): -5.3866 -5.3866 -3.8259 -3.8259 -2.4642 -2.4642 4.2444 4.2444 4.6774 4.6774 5.7375 5.7375 5.9093 5.9093 6.1151 6.1151 7.1283 7.1283 7.2104 7.2104 7.5623 7.5623 7.8632 7.8632 8.1815 8.1815 8.9410 8.9410 9.5466 9.5466 9.9551 9.9551 10.8185 10.8185 10.9682 10.9682 k = 0.0000 0.0000 0.0000 ( 4571 PWs) bands (ev): -5.3866 -5.3866 -3.8259 -3.8259 -2.4642 -2.4642 4.2444 4.2444 4.6774 4.6774 5.7375 5.7375 5.9093 5.9093 6.1151 6.1151 7.1283 7.1283 7.2104 7.2104 7.5623 7.5623 7.8632 7.8632 8.1815 8.1815 8.9410 8.9410 9.5466 9.5466 9.9551 9.9551 10.8185 10.8185 10.9682 10.9682 k = 0.0000 0.0000 0.0118 ( 4575 PWs) bands (ev): -5.3863 -5.3863 -3.8270 -3.8270 -2.4633 -2.4633 4.2278 4.2278 4.6978 4.6978 5.7378 5.7378 5.9095 5.9095 6.1155 6.1155 7.1273 7.1273 7.2096 7.2096 7.5606 7.5606 7.8636 7.8636 8.1821 8.1821 8.9316 8.9316 9.5492 9.5492 9.9578 9.9578 10.8187 10.8187 10.9681 10.9681 k = 0.0000 0.0000 0.0236 ( 4575 PWs) bands (ev): -5.3852 -5.3852 -3.8305 -3.8305 -2.4604 -2.4604 4.1853 4.1853 4.7520 4.7520 5.7387 5.7387 5.9102 5.9102 6.1167 6.1167 7.1241 7.1241 7.2070 7.2070 7.5558 7.5558 7.8645 7.8645 8.1837 8.1837 8.9039 8.9039 9.5571 9.5571 9.9660 9.9660 10.8194 10.8194 10.9678 10.9678 k = 0.0000 0.0000 0.0354 ( 4575 PWs) bands (ev): -5.3835 -5.3835 -3.8361 -3.8361 -2.4558 -2.4558 4.1293 4.1293 4.8276 4.8276 5.7402 5.7402 5.9113 5.9113 6.1186 6.1186 7.1188 7.1188 7.2028 7.2028 7.5480 7.5480 7.8660 7.8660 8.1864 8.1864 8.8586 8.8586 9.5699 9.5699 9.9796 9.9796 10.8204 10.8204 10.9673 10.9673 k = 0.0000 0.0000 0.0472 ( 4563 PWs) bands (ev): -5.3811 -5.3811 -3.8438 -3.8438 -2.4495 -2.4495 4.0679 4.0679 4.9163 4.9163 5.7423 5.7423 5.9129 5.9129 6.1212 6.1212 7.1118 7.1118 7.1971 7.1971 7.5375 7.5375 7.8678 7.8678 8.1901 8.1901 8.7970 8.7970 9.5873 9.5873 9.9985 9.9985 10.8219 10.8219 10.9664 10.9664 k = 0.0000 0.0000 0.0590 ( 4555 PWs) bands (ev): -5.3781 -5.3781 -3.8532 -3.8532 -2.4418 -2.4418 4.0056 4.0056 5.0138 5.0138 5.7449 5.7449 5.9149 5.9149 6.1245 6.1245 7.1030 7.1030 7.1902 7.1902 7.5246 7.5246 7.8697 7.8697 8.1945 8.1945 8.7209 8.7209 9.6088 9.6088 10.0225 10.0225 10.8237 10.8237 10.9652 10.9652 k = 0.0000 0.0000 0.0707 ( 4567 PWs) bands (ev): -5.3747 -5.3747 -3.8641 -3.8641 -2.4329 -2.4329 3.9446 3.9446 5.1177 5.1177 5.7479 5.7479 5.9173 5.9173 6.1284 6.1284 7.0928 7.0928 7.1822 7.1822 7.5098 7.5098 7.8711 7.8711 8.1995 8.1995 8.6320 8.6320 9.6338 9.6338 10.0512 10.0512 10.8259 10.8259 10.9636 10.9636 k = 0.0000 0.0000 0.0825 ( 4579 PWs) bands (ev): -5.3708 -5.3708 -3.8762 -3.8762 -2.4231 -2.4231 3.8861 3.8861 5.2268 5.2268 5.7513 5.7513 5.9201 5.9201 6.1328 6.1328 7.0815 7.0815 7.1734 7.1734 7.4935 7.4935 7.8716 7.8716 8.2051 8.2051 8.5328 8.5328 9.6616 9.6616 10.0844 10.0844 10.8285 10.8285 10.9615 10.9615 k = 0.0000 0.0000 0.0943 ( 4571 PWs) bands (ev): -5.3665 -5.3665 -3.8891 -3.8891 -2.4128 -2.4128 3.8309 3.8309 5.3402 5.3402 5.7550 5.7550 5.9235 5.9235 6.1376 6.1376 7.0694 7.0694 7.1640 7.1640 7.4763 7.4763 7.8698 7.8698 8.2109 8.2109 8.4259 8.4259 9.6914 9.6914 10.1215 10.1215 10.8314 10.8314 10.9591 10.9591 k = 0.0000 0.0000 0.1061 ( 4575 PWs) bands (ev): -5.3620 -5.3620 -3.9024 -3.9024 -2.4021 -2.4021 3.7796 3.7796 5.4571 5.4571 5.7589 5.7589 5.9275 5.9275 6.1427 6.1427 7.0568 7.0568 7.1543 7.1543 7.4587 7.4587 7.8638 7.8638 8.2168 8.2168 8.3150 8.3150 9.7225 9.7225 10.1619 10.1619 10.8346 10.8346 10.9562 10.9562 k = 0.0000 0.0000 0.1179 ( 4571 PWs) bands (ev): -5.3574 -5.3574 -3.9158 -3.9158 -2.3914 -2.3914 3.7324 3.7324 5.5765 5.5765 5.7629 5.7629 5.9327 5.9327 6.1480 6.1480 7.0440 7.0440 7.1447 7.1447 7.4410 7.4410 7.8490 7.8490 8.2060 8.2060 8.2227 8.2227 9.7540 9.7540 10.2049 10.2049 10.8380 10.8380 10.9531 10.9531 k = 0.0000 0.0000 0.1297 ( 4567 PWs) bands (ev): -5.3528 -5.3528 -3.9290 -3.9290 -2.3811 -2.3811 3.6896 3.6896 5.6967 5.6967 5.7668 5.7668 5.9406 5.9406 6.1533 6.1533 7.0315 7.0315 7.1352 7.1352 7.4239 7.4239 7.8153 7.8153 8.1101 8.1101 8.2284 8.2284 9.7850 9.7850 10.2496 10.2496 10.8416 10.8416 10.9497 10.9497 k = 0.0000 0.0000 0.1415 ( 4563 PWs) bands (ev): -5.3484 -5.3484 -3.9415 -3.9415 -2.3712 -2.3712 3.6515 3.6515 5.7707 5.7707 5.8101 5.8101 5.9583 5.9583 6.1585 6.1585 7.0194 7.0194 7.1263 7.1263 7.4076 7.4076 7.7489 7.7489 8.0424 8.0424 8.2338 8.2338 9.8149 9.8149 10.2949 10.2949 10.8453 10.8453 10.9462 10.9462 k = 0.0000 0.0000 0.1533 ( 4563 PWs) bands (ev): -5.3442 -5.3442 -3.9531 -3.9531 -2.3622 -2.3622 3.6181 3.6181 5.7743 5.7743 5.8866 5.8866 6.0155 6.0155 6.1635 6.1635 7.0081 7.0081 7.1180 7.1180 7.3927 7.3927 7.6477 7.6477 8.0059 8.0059 8.2387 8.2387 9.8427 9.8427 10.3395 10.3395 10.8491 10.8491 10.9426 10.9426 k = 0.0000 0.0000 0.1651 ( 4563 PWs) bands (ev): -5.3404 -5.3404 -3.9635 -3.9635 -2.3541 -2.3541 3.5897 3.5897 5.7776 5.7776 5.9122 5.9122 6.1261 6.1261 6.1680 6.1680 6.9980 6.9980 7.1106 7.1106 7.3795 7.3795 7.5248 7.5248 7.9885 7.9885 8.2430 8.2430 9.8677 9.8677 10.3818 10.3818 10.8527 10.8527 10.9390 10.9390 k = 0.0000 0.0000 0.1769 ( 4563 PWs) bands (ev): -5.3371 -5.3371 -3.9723 -3.9723 -2.3473 -2.3473 3.5663 3.5663 5.7804 5.7804 5.9212 5.9212 6.1720 6.1720 6.2552 6.2552 6.9893 6.9893 7.1042 7.1042 7.3682 7.3682 7.3910 7.3910 7.9803 7.9803 8.2467 8.2467 9.8892 9.8892 10.4203 10.4203 10.8561 10.8561 10.9357 10.9357 k = 0.0000 0.0000 0.1887 ( 4560 PWs) bands (ev): -5.3344 -5.3344 -3.9794 -3.9794 -2.3418 -2.3418 3.5480 3.5480 5.7827 5.7827 5.9258 5.9258 6.1753 6.1753 6.3902 6.3902 6.9823 6.9823 7.0989 7.0989 7.2524 7.2524 7.3592 7.3592 7.9762 7.9762 8.2496 8.2496 9.9066 9.9066 10.4529 10.4529 10.8591 10.8591 10.9327 10.9327 k = 0.0000 0.0000 0.2005 ( 4560 PWs) bands (ev): -5.3324 -5.3324 -3.9847 -3.9847 -2.3378 -2.3378 3.5349 3.5349 5.7844 5.7844 5.9284 5.9284 6.1777 6.1777 6.5276 6.5276 6.9771 6.9771 7.0910 7.0910 7.1159 7.1159 7.3526 7.3526 7.9742 7.9742 8.2517 8.2517 9.9194 9.9194 10.4779 10.4779 10.8615 10.8615 10.9304 10.9304 k = 0.0000 0.0000 0.2122 ( 4564 PWs) bands (ev): -5.3312 -5.3312 -3.9879 -3.9879 -2.3354 -2.3354 3.5270 3.5270 5.7855 5.7855 5.9298 5.9298 6.1792 6.1792 6.6636 6.6636 6.9719 6.9719 6.9739 6.9739 7.0946 7.0946 7.3486 7.3486 7.9733 7.9733 8.2530 8.2530 9.9273 9.9273 10.4937 10.4937 10.8630 10.8630 10.9289 10.9289 k = 0.0000 0.0000 0.2240 ( 4548 PWs) bands (ev): -5.3308 -5.3308 -3.9889 -3.9889 -2.3346 -2.3346 3.5243 3.5243 5.7858 5.7858 5.9302 5.9302 6.1797 6.1797 6.7601 6.7601 6.8750 6.8750 6.9729 6.9729 7.0935 7.0935 7.3472 7.3472 7.9731 7.9731 8.2534 8.2534 9.9299 9.9299 10.4991 10.4991 10.8635 10.8635 10.9284 10.9284 k = 0.0000 0.0000 0.2240 ( 4548 PWs) bands (ev): -5.3308 -5.3308 -3.9889 -3.9889 -2.3346 -2.3346 3.5243 3.5243 5.7858 5.7858 5.9302 5.9302 6.1797 6.1797 6.7601 6.7601 6.8750 6.8750 6.9729 6.9729 7.0935 7.0935 7.3472 7.3472 7.9731 7.9731 8.2534 8.2534 9.9299 9.9299 10.4991 10.4991 10.8635 10.8635 10.9284 10.9284 k = 0.0000 0.0116 0.2240 ( 4552 PWs) bands (ev): -5.3299 -5.3299 -3.9883 -3.9883 -2.3336 -2.3336 3.5255 3.5255 5.7709 5.7709 5.9236 5.9236 6.1713 6.1713 6.7567 6.7567 6.8859 6.8859 6.9782 6.9782 7.0980 7.0980 7.3520 7.3520 7.9712 7.9712 8.2503 8.2503 9.9368 9.9368 10.4967 10.4967 10.8679 10.8679 10.9183 10.9183 k = 0.0000 0.0233 0.2240 ( 4560 PWs) bands (ev): -5.3269 -5.3269 -3.9863 -3.9863 -2.3307 -2.3307 3.5291 3.5291 5.7274 5.7274 5.9025 5.9025 6.1503 6.1503 6.7480 6.7480 6.9146 6.9146 6.9922 6.9922 7.1114 7.1114 7.3667 7.3667 7.9658 7.9658 8.2413 8.2413 9.9571 9.9571 10.4894 10.4894 10.8775 10.8775 10.8948 10.8948 k = 0.0000 0.0349 0.2240 ( 4564 PWs) bands (ev): -5.3221 -5.3221 -3.9830 -3.9830 -2.3259 -2.3259 3.5350 3.5350 5.6590 5.6590 5.8640 5.8640 6.1253 6.1253 6.7364 6.7364 6.9526 6.9526 7.0105 7.0105 7.1334 7.1334 7.3919 7.3919 7.9576 7.9576 8.2278 8.2278 9.9901 9.9901 10.4774 10.4774 10.8483 10.8483 10.9077 10.9077 k = 0.0000 0.0465 0.2240 ( 4562 PWs) bands (ev): -5.3154 -5.3154 -3.9785 -3.9785 -2.3192 -2.3192 3.5432 3.5432 5.5702 5.5702 5.8070 5.8070 6.1034 6.1034 6.7222 6.7222 6.9919 6.9919 7.0307 7.0307 7.1613 7.1613 7.4283 7.4283 7.9471 7.9471 8.2121 8.2121 10.0345 10.0345 10.4606 10.4606 10.8033 10.8033 10.9385 10.9385 k = 0.0000 0.0581 0.2240 ( 4560 PWs) bands (ev): -5.3067 -5.3067 -3.9727 -3.9727 -2.3105 -2.3105 3.5537 3.5537 5.4652 5.4652 5.7342 5.7342 6.0871 6.0871 6.7050 6.7050 7.0258 7.0258 7.0542 7.0542 7.1909 7.1909 7.4758 7.4758 7.9342 7.9342 8.1977 8.1977 10.0891 10.0891 10.4393 10.4393 10.7549 10.7549 10.9775 10.9775 k = 0.0000 0.0698 0.2240 ( 4548 PWs) bands (ev): -5.2961 -5.2961 -3.9657 -3.9657 -2.2999 -2.2999 3.5662 3.5662 5.3478 5.3478 5.6498 5.6498 6.0753 6.0753 6.6835 6.6835 7.0513 7.0513 7.0819 7.0819 7.2178 7.2178 7.5335 7.5335 7.9179 7.9179 8.1893 8.1893 10.1521 10.1521 10.4135 10.4135 10.7054 10.7054 11.0230 11.0230 k = 0.0000 0.0814 0.2240 ( 4548 PWs) bands (ev): -5.2837 -5.2837 -3.9577 -3.9577 -2.2872 -2.2872 3.5806 3.5806 5.2211 5.2211 5.5578 5.5578 6.0665 6.0665 6.6565 6.6565 7.0726 7.0726 7.1101 7.1101 7.2394 7.2394 7.5989 7.5989 7.8965 7.8965 8.1915 8.1915 10.2219 10.2219 10.3838 10.3838 10.6562 10.6562 11.0723 11.0723 k = 0.0000 0.0930 0.2240 ( 4540 PWs) bands (ev): -5.2694 -5.2694 -3.9486 -3.9486 -2.2726 -2.2726 3.5967 3.5967 5.0873 5.0873 5.4611 5.4611 6.0595 6.0595 6.6229 6.6229 7.0928 7.0928 7.1366 7.1366 7.2553 7.2553 7.6677 7.6677 7.8703 7.8703 8.2074 8.2074 10.2952 10.2952 10.3524 10.3524 10.6080 10.6080 11.1110 11.1110 k = 0.0000 0.1047 0.2240 ( 4550 PWs) bands (ev): -5.2533 -5.2533 -3.9385 -3.9385 -2.2559 -2.2559 3.6141 3.6141 4.9487 4.9487 5.3616 5.3616 6.0535 6.0535 6.5815 6.5815 7.1125 7.1125 7.1619 7.1619 7.2666 7.2666 7.7285 7.7285 7.8487 7.8487 8.2371 8.2371 10.3077 10.3077 10.3826 10.3826 10.5616 10.5616 11.1017 11.1017 k = 0.0000 0.1163 0.2240 ( 4550 PWs) bands (ev): -5.2354 -5.2354 -3.9276 -3.9276 -2.2371 -2.2371 3.6322 3.6322 4.8072 4.8072 5.2607 5.2607 6.0480 6.0480 6.5318 6.5318 7.1313 7.1313 7.1869 7.1869 7.2752 7.2752 7.7420 7.7420 7.8704 7.8704 8.2788 8.2788 10.2691 10.2691 10.4622 10.4622 10.5192 10.5192 11.0718 11.0718 k = 0.0000 0.1279 0.2240 ( 4552 PWs) bands (ev): -5.2157 -5.2157 -3.9160 -3.9160 -2.2163 -2.2163 3.6498 3.6498 4.6648 4.6648 5.1595 5.1595 6.0427 6.0427 6.4737 6.4737 7.1486 7.1486 7.2127 7.2127 7.2827 7.2827 7.7083 7.7083 7.9358 7.9358 8.3298 8.3298 10.2269 10.2269 10.4708 10.4708 10.5538 10.5538 11.0388 11.0388 k = 0.0000 0.1395 0.2240 ( 4554 PWs) bands (ev): -5.1943 -5.1943 -3.9038 -3.9038 -2.1932 -2.1932 3.6652 3.6652 4.5242 4.5242 5.0587 5.0587 6.0373 6.0373 6.4077 6.4077 7.1637 7.1637 7.2398 7.2398 7.2903 7.2903 7.6624 7.6624 8.0109 8.0109 8.3880 8.3880 10.1832 10.1832 10.4319 10.4319 10.6397 10.6397 11.0057 11.0057 k = 0.0000 0.1512 0.2240 ( 4564 PWs) bands (ev): -5.1711 -5.1711 -3.8912 -3.8912 -2.1680 -2.1680 3.6749 3.6749 4.3896 4.3896 4.9590 4.9590 6.0315 6.0315 6.3347 6.3347 7.1759 7.1759 7.2676 7.2676 7.2990 7.2990 7.6143 7.6143 8.0868 8.0868 8.4516 8.4516 10.1389 10.1389 10.3946 10.3946 10.7275 10.7275 10.9738 10.9738 k = 0.0000 0.1628 0.2240 ( 4564 PWs) bands (ev): -5.1463 -5.1463 -3.8782 -3.8782 -2.1405 -2.1405 3.6724 3.6724 4.2678 4.2678 4.8609 4.8609 6.0250 6.0250 6.2559 6.2559 7.1844 7.1844 7.2926 7.2926 7.3109 7.3109 7.5690 7.5690 8.1609 8.1609 8.5193 8.5193 10.0953 10.0953 10.3598 10.3598 10.8153 10.8153 10.9437 10.9437 k = 0.0000 0.1744 0.2240 ( 4568 PWs) bands (ev): -5.1199 -5.1199 -3.8650 -3.8650 -2.1107 -2.1107 3.6469 3.6469 4.1704 4.1704 4.7648 4.7648 6.0161 6.0161 6.1738 6.1738 7.1873 7.1873 7.3086 7.3086 7.3292 7.3292 7.5324 7.5324 8.2319 8.2319 8.5902 8.5902 10.0535 10.0535 10.3278 10.3278 10.9020 10.9020 10.9168 10.9168 k = 0.0000 0.1860 0.2240 ( 4572 PWs) bands (ev): -5.0920 -5.0920 -3.8519 -3.8519 -2.0786 -2.0786 3.5863 3.5863 4.1095 4.1095 4.6713 4.6713 5.9991 5.9991 6.0953 6.0953 7.1819 7.1819 7.3198 7.3198 7.3436 7.3436 7.5135 7.5135 8.2985 8.2985 8.6638 8.6638 10.0147 10.0147 10.2985 10.2985 10.8916 10.8916 10.9888 10.9888 k = 0.0000 0.1977 0.2240 ( 4572 PWs) bands (ev): -5.0625 -5.0625 -3.8389 -3.8389 -2.0439 -2.0439 3.4895 3.4895 4.0866 4.0866 4.5808 4.5808 5.9505 5.9505 6.0446 6.0446 7.1650 7.1650 7.3296 7.3296 7.3464 7.3464 7.5199 7.5199 8.3599 8.3599 8.7395 8.7395 9.9799 9.9799 10.2719 10.2719 10.8710 10.8710 11.0731 11.0731 k = 0.0000 0.2093 0.2240 ( 4568 PWs) bands (ev): -5.0316 -5.0316 -3.8264 -3.8264 -2.0068 -2.0068 3.3668 3.3668 4.0914 4.0914 4.4939 4.4939 5.8669 5.8669 6.0261 6.0261 7.1353 7.1353 7.3282 7.3282 7.3519 7.3519 7.5478 7.5478 8.4153 8.4153 8.8171 8.8171 9.9505 9.9505 10.2482 10.2482 10.8546 10.8546 11.1551 11.1551 k = 0.0000 0.2209 0.2240 ( 4564 PWs) bands (ev): -4.9993 -4.9993 -3.8143 -3.8143 -1.9671 -1.9671 3.2293 3.2293 4.1124 4.1124 4.4115 4.4115 5.7719 5.7719 6.0170 6.0170 7.0949 7.0949 7.3154 7.3154 7.3670 7.3670 7.5882 7.5882 8.4637 8.4637 8.8965 8.8965 9.9275 9.9275 10.2272 10.2272 10.8432 10.8432 11.2342 11.2342 k = 0.0000 0.2326 0.2240 ( 4564 PWs) bands (ev): -4.9657 -4.9657 -3.8031 -3.8031 -1.9247 -1.9247 3.0837 3.0837 4.1409 4.1409 4.3361 4.3361 5.6730 5.6730 6.0104 6.0104 7.0472 7.0472 7.2986 7.2986 7.3855 7.3855 7.6359 7.6359 8.5045 8.5045 8.9775 8.9775 9.9117 9.9117 10.2088 10.2088 10.8373 10.8373 11.3097 11.3097 k = 0.0000 0.2442 0.2240 ( 4564 PWs) bands (ev): -4.9309 -4.9309 -3.7927 -3.7927 -1.8796 -1.8796 2.9340 2.9340 4.1628 4.1628 4.2783 4.2783 5.5724 5.5724 6.0049 6.0049 6.9953 6.9953 7.2780 7.2780 7.4061 7.4061 7.6885 7.6885 8.5372 8.5372 9.0600 9.0600 9.9038 9.9038 10.1928 10.1928 10.8374 10.8374 11.3809 11.3809 k = 0.0000 0.2558 0.2240 ( 4564 PWs) bands (ev): -4.8948 -4.8948 -3.7835 -3.7835 -1.8318 -1.8318 2.7820 2.7820 4.1416 4.1416 4.2729 4.2729 5.4710 5.4710 6.0000 6.0000 6.9413 6.9413 7.2529 7.2529 7.4282 7.4282 7.7449 7.7449 8.5616 8.5616 9.1439 9.1439 9.9040 9.9040 10.1789 10.1789 10.8442 10.8442 11.4469 11.4469 k = 0.0000 0.2674 0.2240 ( 4560 PWs) bands (ev): -4.8577 -4.8577 -3.7756 -3.7756 -1.7810 -1.7810 2.6292 2.6292 4.0862 4.0862 4.3101 4.3101 5.3695 5.3695 5.9956 5.9956 6.8864 6.8864 7.2227 7.2227 7.4517 7.4517 7.8046 7.8046 8.5778 8.5778 9.2291 9.2291 9.9123 9.9123 10.1671 10.1671 10.8580 10.8580 11.5072 11.5072 k = 0.0000 0.2791 0.2240 ( 4570 PWs) bands (ev): -4.8195 -4.8195 -3.7691 -3.7691 -1.7273 -1.7273 2.4763 2.4763 4.0263 4.0263 4.3600 4.3600 5.2684 5.2684 5.9918 5.9918 6.8315 6.8315 7.1869 7.1869 7.4762 7.4762 7.8672 7.8672 8.5861 8.5861 9.3154 9.3154 9.9280 9.9280 10.1568 10.1568 10.8791 10.8791 11.5613 11.5613 k = 0.0000 0.2907 0.2240 ( 4566 PWs) bands (ev): -4.7805 -4.7805 -3.7643 -3.7643 -1.6707 -1.6707 2.3238 2.3238 3.9686 3.9686 4.4153 4.4153 5.1681 5.1681 5.9885 5.9885 6.7771 6.7771 7.1457 7.1457 7.5015 7.5015 7.9324 7.9324 8.5871 8.5871 9.4026 9.4026 9.9505 9.9505 10.1477 10.1477 10.9078 10.9078 11.6095 11.6095 k = 0.0000 0.3023 0.2240 ( 4566 PWs) bands (ev): -4.7406 -4.7406 -3.7613 -3.7613 -1.6110 -1.6110 2.1722 2.1722 3.9148 3.9148 4.4744 4.4744 5.0689 5.0689 5.9858 5.9858 6.7236 6.7236 7.0989 7.0989 7.5277 7.5277 8.0001 8.0001 8.5818 8.5818 9.4905 9.4905 9.9787 9.9787 10.1394 10.1394 10.9440 10.9440 11.6520 11.6520 k = 0.0000 0.3140 0.2240 ( 4566 PWs) bands (ev): -4.6999 -4.6999 -3.7603 -3.7603 -1.5482 -1.5482 2.0217 2.0217 3.8655 3.8655 4.5363 4.5363 4.9713 4.9713 5.9837 5.9837 6.6711 6.6711 7.0469 7.0469 7.5544 7.5544 8.0699 8.0699 8.5709 8.5709 9.5788 9.5788 10.0115 10.0115 10.1315 10.1315 10.9874 10.9874 11.6878 11.6878 k = 0.0000 0.3256 0.2240 ( 4562 PWs) bands (ev): -4.6587 -4.6587 -3.7613 -3.7613 -1.4824 -1.4824 1.8725 1.8725 3.8212 3.8212 4.6008 4.6008 4.8755 4.8755 5.9824 5.9824 6.6200 6.6200 6.9899 6.9899 7.5818 7.5818 8.1416 8.1416 8.5556 8.5556 9.6672 9.6672 10.0472 10.0472 10.1239 10.1239 11.0379 11.0379 11.7058 11.7058 k = 0.0000 0.3372 0.2240 ( 4562 PWs) bands (ev): -4.6169 -4.6169 -3.7645 -3.7645 -1.4133 -1.4133 1.7248 1.7248 3.7821 3.7821 4.6674 4.6674 4.7821 4.7821 5.9820 5.9820 6.5703 6.5703 6.9284 6.9284 7.6097 7.6097 8.2145 8.2145 8.5370 8.5370 9.7552 9.7552 10.0799 10.0799 10.1209 10.1209 11.0947 11.0947 11.6841 11.6841 k = 0.0000 0.3488 0.2240 ( 4566 PWs) bands (ev): -4.5747 -4.5747 -3.7699 -3.7699 -1.3411 -1.3411 1.5789 1.5789 3.7482 3.7482 4.6886 4.6886 4.7385 4.7385 5.9825 5.9825 6.5220 6.5220 6.8630 6.8630 7.6382 7.6382 8.2874 8.2874 8.5170 8.5170 9.8423 9.8423 10.0868 10.0868 10.1434 10.1434 11.1573 11.1573 11.6432 11.6432 k = 0.0000 0.3605 0.2240 ( 4554 PWs) bands (ev): -4.5323 -4.5323 -3.7776 -3.7776 -1.2657 -1.2657 1.4348 1.4348 3.7198 3.7198 4.6008 4.6008 4.8084 4.8084 5.9840 5.9840 6.4752 6.4752 6.7941 6.7941 7.6672 7.6672 8.3553 8.3553 8.5010 8.5010 9.9280 9.9280 10.0739 10.0739 10.1839 10.1839 11.2249 11.2249 11.6000 11.6000 k = 0.0000 0.3721 0.2240 ( 4556 PWs) bands (ev): -4.4896 -4.4896 -3.7878 -3.7878 -1.1872 -1.1872 1.2927 1.2927 3.6969 3.6969 4.5149 4.5149 4.8811 4.8811 5.9866 5.9866 6.4298 6.4298 6.7223 6.7223 7.6966 7.6966 8.3977 8.3977 8.5099 8.5099 10.0111 10.0111 10.0542 10.0542 10.2279 10.2279 11.2964 11.2964 11.5594 11.5594 k = 0.0000 0.3837 0.2240 ( 4570 PWs) bands (ev): -4.4469 -4.4469 -3.8003 -3.8003 -1.1054 -1.1054 1.1526 1.1526 3.6796 3.6796 4.4319 4.4319 4.9557 4.9557 5.9904 5.9904 6.3856 6.3856 6.6484 6.6484 7.7266 7.7266 8.3936 8.3936 8.5652 8.5652 10.0269 10.0269 10.0929 10.0929 10.2728 10.2728 11.3704 11.3704 11.5242 11.5242 k = 0.0000 0.3953 0.2240 ( 4578 PWs) bands (ev): -4.4044 -4.4044 -3.8152 -3.8152 -1.0204 -1.0204 1.0147 1.0147 3.6679 3.6679 4.3521 4.3521 5.0319 5.0319 5.9956 5.9956 6.3422 6.3422 6.5732 6.5732 7.7571 7.7571 8.3688 8.3688 8.6410 8.6410 9.9944 9.9944 10.1698 10.1698 10.3172 10.3172 11.4420 11.4420 11.5001 11.5001 k = 0.0000 0.4070 0.2240 ( 4582 PWs) bands (ev): -4.3620 -4.3620 -3.8325 -3.8325 -0.9323 -0.9323 0.8790 0.8790 3.6618 3.6618 4.2758 4.2758 5.1096 5.1096 6.0021 6.0021 6.2989 6.2989 6.4978 6.4978 7.7881 7.7881 8.3381 8.3381 8.7230 8.7230 9.9548 9.9548 10.2423 10.2423 10.3605 10.3605 11.4619 11.4619 11.5362 11.5362 k = 0.0000 0.4186 0.2240 ( 4582 PWs) bands (ev): -4.3201 -4.3201 -3.8521 -3.8521 -0.8410 -0.8410 0.7456 0.7456 3.6614 3.6614 4.2031 4.2031 5.1886 5.1886 6.0101 6.0101 6.2542 6.2542 6.4242 6.4242 7.8197 7.8197 8.3048 8.3048 8.8077 8.8077 9.9081 9.9081 10.3093 10.3093 10.4017 10.4017 11.4508 11.4508 11.6117 11.6117 k = 0.0000 0.4302 0.2240 ( 4578 PWs) bands (ev): -4.2786 -4.2786 -3.8741 -3.8741 -0.7466 -0.7466 0.6147 0.6147 3.6665 3.6665 4.1342 4.1342 5.2689 5.2689 6.0197 6.0197 6.2057 6.2057 6.3551 6.3551 7.8518 7.8518 8.2701 8.2701 8.8941 8.8941 9.8543 9.8543 10.3698 10.3698 10.4400 10.4400 11.4453 11.4453 11.6891 11.6891 k = 0.0000 0.4419 0.2240 ( 4586 PWs) bands (ev): -4.2378 -4.2378 -3.8982 -3.8982 -0.6492 -0.6492 0.4862 0.4862 3.6772 3.6772 4.0694 4.0694 5.3503 5.3503 6.0310 6.0310 6.1497 6.1497 6.2946 6.2946 7.8844 7.8844 8.2347 8.2347 8.9815 8.9815 9.7939 9.7939 10.4229 10.4229 10.4745 10.4745 11.4474 11.4474 11.7641 11.7641 k = 0.0000 0.4535 0.2240 ( 4590 PWs) bands (ev): -4.1978 -4.1978 -3.9245 -3.9245 -0.5486 -0.5486 0.3603 0.3603 3.6934 3.6934 4.0088 4.0088 5.4326 5.4326 6.0436 6.0436 6.0847 6.0847 6.2448 6.2448 7.9176 7.9176 8.1988 8.1988 9.0694 9.0694 9.7274 9.7274 10.4678 10.4678 10.5042 10.5042 11.4572 11.4572 11.7306 11.7306 k = 0.0000 0.4651 0.2240 ( 4590 PWs) bands (ev): -4.1588 -4.1588 -3.9528 -3.9528 -0.4451 -0.4451 0.2370 0.2370 3.7150 3.7150 3.9525 3.9525 5.5156 5.5156 6.0095 6.0095 6.0602 6.0602 6.2047 6.2047 7.9513 7.9513 8.1628 8.1628 9.1573 9.1573 9.6556 9.6556 10.5038 10.5038 10.5282 10.5282 11.4741 11.4741 11.6841 11.6841 k = 0.0000 0.4767 0.2240 ( 4586 PWs) bands (ev): -4.1208 -4.1208 -3.9831 -3.9831 -0.3386 -0.3386 0.1163 0.1163 3.7420 3.7420 3.9007 3.9007 5.5992 5.5992 5.9312 5.9312 6.0769 6.0769 6.1714 6.1714 7.9856 7.9856 8.1268 8.1268 9.2448 9.2448 9.5793 9.5793 10.5306 10.5306 10.5453 10.5453 11.4974 11.4974 11.6398 11.6398 k = 0.0000 0.4884 0.2240 ( 4576 PWs) bands (ev): -4.0842 -4.0842 -4.0151 -4.0151 -0.2291 -0.2291 -0.0016 -0.0016 3.7741 3.7741 3.8536 3.8536 5.6830 5.6830 5.8497 5.8497 6.0962 6.0962 6.1430 6.1430 8.0203 8.0203 8.0910 8.0910 9.3314 9.3314 9.4993 9.4993 10.5479 10.5479 10.5548 10.5548 11.5263 11.5263 11.5983 11.5983 k = 0.0000 0.5000 0.2240 ( 4576 PWs) bands (ev): -4.0489 -4.0489 -4.0489 -4.0489 -0.1168 -0.1168 -0.1168 -0.1168 3.8114 3.8114 3.8114 3.8114 5.7667 5.7667 5.7667 5.7667 6.1181 6.1181 6.1181 6.1181 8.0555 8.0555 8.0555 8.0555 9.4164 9.4164 9.4164 9.4164 10.5558 10.5558 10.5558 10.5558 11.5602 11.5602 11.5602 11.5602 k = 0.0000 0.5000 0.2240 ( 4576 PWs) bands (ev): -4.0489 -4.0489 -4.0489 -4.0489 -0.1168 -0.1168 -0.1168 -0.1168 3.8114 3.8114 3.8114 3.8114 5.7667 5.7667 5.7667 5.7667 6.1181 6.1181 6.1181 6.1181 8.0555 8.0555 8.0555 8.0555 9.4164 9.4164 9.4164 9.4164 10.5558 10.5558 10.5558 10.5558 11.5602 11.5602 11.5602 11.5602 k = 0.0116 0.5000 0.2240 ( 4576 PWs) bands (ev): -4.0486 -4.0486 -4.0486 -4.0486 -0.1157 -0.1157 -0.1152 -0.1152 3.8114 3.8114 3.8120 3.8120 5.7522 5.7522 5.7774 5.7774 6.1038 6.1038 6.1348 6.1348 8.0501 8.0501 8.0552 8.0552 9.3977 9.3977 9.4064 9.4064 10.5639 10.5639 10.5671 10.5671 11.5500 11.5500 11.5541 11.5541 k = 0.0233 0.5000 0.2240 ( 4580 PWs) bands (ev): -4.0478 -4.0478 -4.0478 -4.0478 -0.1119 -0.1119 -0.1109 -0.1109 3.8120 3.8120 3.8132 3.8132 5.7348 5.7348 5.7833 5.7833 6.0927 6.0927 6.1529 6.1529 8.0390 8.0390 8.0492 8.0492 9.3519 9.3519 9.3691 9.3691 10.5891 10.5891 10.5954 10.5954 11.5257 11.5257 11.5335 11.5335 k = 0.0349 0.5000 0.2240 ( 4584 PWs) bands (ev): -4.0464 -4.0464 -4.0464 -4.0464 -0.1054 -0.1054 -0.1039 -0.1039 3.8130 3.8130 3.8150 3.8150 5.7154 5.7154 5.7840 5.7840 6.0855 6.0855 6.1716 6.1716 8.0219 8.0219 8.0374 8.0374 9.2837 9.2837 9.3089 9.3089 10.6264 10.6264 10.6358 10.6358 11.4929 11.4929 11.5042 11.5042 k = 0.0465 0.5000 0.2240 ( 4584 PWs) bands (ev): -4.0445 -4.0445 -4.0445 -4.0445 -0.0962 -0.0962 -0.0942 -0.0942 3.8145 3.8145 3.8172 3.8172 5.6946 5.6946 5.7793 5.7793 6.0823 6.0823 6.1903 6.1903 7.9987 7.9987 8.0198 8.0198 9.1980 9.1980 9.2310 9.2310 10.6688 10.6688 10.6815 10.6815 11.4584 11.4584 11.4732 11.4732 k = 0.0581 0.5000 0.2240 ( 4592 PWs) bands (ev): -4.0421 -4.0421 -4.0420 -4.0420 -0.0843 -0.0843 -0.0818 -0.0818 3.8162 3.8162 3.8199 3.8199 5.6732 5.6732 5.7697 5.7697 6.0827 6.0827 6.2084 6.2084 7.9692 7.9692 7.9961 7.9961 9.0997 9.0997 9.1403 9.1403 10.7094 10.7094 10.7259 10.7259 11.4293 11.4293 11.4480 11.4480 k = 0.0698 0.5000 0.2240 ( 4588 PWs) bands (ev): -4.0391 -4.0391 -4.0390 -4.0390 -0.0698 -0.0698 -0.0667 -0.0667 3.8181 3.8181 3.8227 3.8227 5.6517 5.6517 5.7562 5.7562 6.0859 6.0859 6.2254 6.2254 7.9328 7.9328 7.9660 7.9660 8.9927 8.9927 9.0410 9.0410 10.7418 10.7418 10.7625 10.7625 11.4122 11.4122 11.4350 11.4350 k = 0.0814 0.5000 0.2240 ( 4588 PWs) bands (ev): -4.0357 -4.0357 -4.0356 -4.0356 -0.0526 -0.0526 -0.0490 -0.0490 3.8198 3.8198 3.8257 3.8257 5.6307 5.6307 5.7399 5.7399 6.0909 6.0909 6.2410 6.2410 7.8893 7.8893 7.9292 7.9292 8.8802 8.8802 8.9364 8.9364 10.7619 10.7619 10.7866 10.7866 11.4118 11.4118 11.4384 11.4384 k = 0.0930 0.5000 0.2240 ( 4592 PWs) bands (ev): -4.0317 -4.0317 -4.0316 -4.0316 -0.0327 -0.0327 -0.0287 -0.0287 3.8214 3.8214 3.8285 3.8285 5.6105 5.6105 5.7219 5.7219 6.0966 6.0966 6.2549 6.2549 7.8383 7.8383 7.8850 7.8850 8.7650 8.7650 8.8292 8.8292 10.7689 10.7689 10.7966 10.7966 11.4296 11.4296 11.4592 11.4592 k = 0.1047 0.5000 0.2240 ( 4588 PWs) bands (ev): -4.0273 -4.0273 -4.0272 -4.0272 -0.0102 -0.0102 -0.0057 -0.0057 3.8224 3.8224 3.8311 3.8311 5.5916 5.5916 5.7032 5.7032 6.1022 6.1022 6.2665 6.2665 7.7793 7.7793 7.8330 7.8330 8.6496 8.6496 8.7218 8.7218 10.7650 10.7650 10.7945 10.7945 11.4634 11.4634 11.4947 11.4947 k = 0.1163 0.5000 0.2240 ( 4592 PWs) bands (ev): -4.0224 -4.0224 -4.0223 -4.0223 0.0149 0.0149 0.0199 0.0199 3.8227 3.8227 3.8331 3.8331 5.5744 5.5744 5.6847 5.6847 6.1068 6.1068 6.2757 6.2757 7.7121 7.7121 7.7725 7.7725 8.5364 8.5364 8.6162 8.6162 10.7544 10.7544 10.7847 10.7847 11.5086 11.5086 11.5408 11.5408 k = 0.1279 0.5000 0.2240 ( 4596 PWs) bands (ev): -4.0171 -4.0171 -4.0170 -4.0170 0.0427 0.0427 0.0480 0.0480 3.8220 3.8220 3.8343 3.8343 5.5592 5.5592 5.6671 5.6671 6.1099 6.1099 6.2821 6.2821 7.6367 7.6367 7.7030 7.7030 8.4275 8.4275 8.5140 8.5140 10.7408 10.7408 10.7715 10.7715 11.5606 11.5606 11.5930 11.5930 k = 0.1395 0.5000 0.2240 ( 4600 PWs) bands (ev): -4.0114 -4.0114 -4.0112 -4.0112 0.0729 0.0729 0.0788 0.0788 3.8202 3.8202 3.8345 3.8345 5.5463 5.5463 5.6508 5.6508 6.1106 6.1106 6.2851 6.2851 7.5535 7.5535 7.6245 7.6245 8.3246 8.3246 8.4165 8.4165 10.7273 10.7273 10.7580 10.7580 11.6155 11.6155 11.6481 11.6481 k = 0.1512 0.5000 0.2240 ( 4584 PWs) bands (ev): -4.0054 -4.0054 -4.0052 -4.0052 0.1058 0.1058 0.1120 0.1120 3.8169 3.8169 3.8335 3.8335 5.5359 5.5359 5.6363 5.6363 6.1084 6.1084 6.2844 6.2844 7.4634 7.4634 7.5375 7.5375 8.2287 8.2287 8.3243 8.3243 10.7160 10.7160 10.7465 10.7465 11.6708 11.6708 11.7037 11.7037 k = 0.1628 0.5000 0.2240 ( 4588 PWs) bands (ev): -3.9989 -3.9989 -3.9987 -3.9987 0.1411 0.1411 0.1477 0.1477 3.8122 3.8122 3.8311 3.8311 5.5280 5.5280 5.6239 5.6239 6.1026 6.1026 6.2792 6.2792 7.3678 7.3678 7.4433 7.4433 8.1405 8.1405 8.2379 8.2379 10.7081 10.7081 10.7384 10.7384 11.7246 11.7246 11.7581 11.7581 k = 0.1744 0.5000 0.2240 ( 4588 PWs) bands (ev): -3.9922 -3.9922 -3.9920 -3.9920 0.1789 0.1789 0.1859 0.1859 3.8057 3.8057 3.8271 3.8271 5.5226 5.5226 5.6137 5.6137 6.0921 6.0921 6.2687 6.2687 7.2688 7.2688 7.3443 7.3443 8.0596 8.0596 8.1572 8.1572 10.7043 10.7043 10.7344 10.7344 11.7756 11.7756 11.8105 11.8105 k = 0.1860 0.5000 0.2240 ( 4592 PWs) bands (ev): -3.9852 -3.9852 -3.9849 -3.9849 0.2191 0.2191 0.2265 0.2265 3.7975 3.7975 3.8214 3.8214 5.5196 5.5196 5.6058 5.6058 6.0760 6.0760 6.2519 6.2519 7.1687 7.1687 7.2432 7.2432 7.9854 7.9854 8.0820 8.0820 10.7049 10.7049 10.7348 10.7348 11.8231 11.8231 11.8601 11.8601 k = 0.1977 0.5000 0.2240 ( 4592 PWs) bands (ev): -3.9779 -3.9779 -3.9777 -3.9777 0.2616 0.2616 0.2694 0.2694 3.7874 3.7874 3.8139 3.8139 5.5185 5.5185 5.5997 5.5997 6.0531 6.0531 6.2276 6.2276 7.0704 7.0704 7.1434 7.1434 7.9173 7.9173 8.0117 8.0117 10.7101 10.7101 10.7396 10.7396 11.8663 11.8663 11.9068 11.9068 k = 0.2093 0.5000 0.2240 ( 4588 PWs) bands (ev): -3.9704 -3.9704 -3.9702 -3.9702 0.3065 0.3065 0.3146 0.3146 3.7756 3.7756 3.8046 3.8046 5.5187 5.5187 5.5951 5.5951 6.0225 6.0225 6.1947 6.1947 6.9768 6.9768 7.0482 7.0482 7.8545 7.8545 7.9462 7.9462 10.7195 10.7195 10.7489 10.7489 11.9042 11.9042 11.9500 11.9500 k = 0.2209 0.5000 0.2240 ( 4588 PWs) bands (ev): -3.9628 -3.9628 -3.9625 -3.9625 0.3536 0.3536 0.3621 0.3621 3.7621 3.7621 3.7935 3.7935 5.5188 5.5188 5.5906 5.5906 5.9834 5.9834 6.1526 6.1526 6.8906 6.8906 6.9606 6.9606 7.7966 7.7966 7.8851 7.8851 10.7331 10.7331 10.7622 10.7622 11.9360 11.9360 11.9889 11.9889 k = 0.2326 0.5000 0.2240 ( 4596 PWs) bands (ev): -3.9550 -3.9550 -3.9548 -3.9548 0.4030 0.4030 0.4117 0.4117 3.7471 3.7471 3.7807 3.7807 5.5172 5.5172 5.5841 5.5841 5.9366 5.9366 6.1017 6.1017 6.8141 6.8141 6.8829 6.8829 7.7432 7.7432 7.8282 7.8282 10.7506 10.7506 10.7793 10.7793 11.9608 11.9608 12.0205 12.0205 k = 0.2442 0.5000 0.2240 ( 4600 PWs) bands (ev): -3.9471 -3.9471 -3.9469 -3.9469 0.4544 0.4544 0.4634 0.4634 3.7306 3.7306 3.7664 3.7664 5.5108 5.5108 5.5714 5.5714 5.8857 5.8857 6.0446 6.0446 6.7486 6.7486 6.8161 6.8161 7.6943 7.6943 7.7755 7.7755 10.7714 10.7714 10.7998 10.7998 11.9788 11.9788 12.0391 12.0391 k = 0.2558 0.5000 0.2240 ( 4600 PWs) bands (ev): -3.9392 -3.9392 -3.9390 -3.9390 0.5077 0.5077 0.5170 0.5170 3.7130 3.7130 3.7506 3.7506 5.4950 5.4950 5.5455 5.5455 5.8381 5.8381 5.9867 5.9867 6.6942 6.6942 6.7600 6.7600 7.6497 7.6497 7.7269 7.7269 10.7953 10.7953 10.8232 10.8232 11.9916 11.9916 12.0465 12.0465 k = 0.2674 0.5000 0.2240 ( 4604 PWs) bands (ev): -3.9313 -3.9313 -3.9310 -3.9310 0.5630 0.5630 0.5725 0.5725 3.6945 3.6945 3.7338 3.7338 5.4639 5.4639 5.4980 5.4980 5.8033 5.8033 5.9356 5.9356 6.6500 6.6500 6.7130 6.7130 7.6096 7.6096 7.6826 7.6826 10.8216 10.8216 10.8489 10.8489 12.0012 12.0012 12.0498 12.0498 k = 0.2791 0.5000 0.2240 ( 4592 PWs) bands (ev): -3.9234 -3.9234 -3.9231 -3.9231 0.6201 0.6201 0.6297 0.6297 3.6752 3.6752 3.7160 3.7160 5.4126 5.4126 5.4262 5.4262 5.7857 5.7857 5.8983 5.8983 6.6144 6.6144 6.6733 6.6733 7.5741 7.5741 7.6426 7.6426 10.8499 10.8499 10.8764 10.8764 12.0094 12.0094 12.0520 12.0520 k = 0.2907 0.5000 0.2240 ( 4592 PWs) bands (ev): -3.9156 -3.9156 -3.9153 -3.9153 0.6787 0.6787 0.6885 0.6885 3.6556 3.6556 3.6975 3.6975 5.3352 5.3352 5.3401 5.3401 5.7821 5.7821 5.8776 5.8776 6.5856 6.5856 6.6390 6.6390 7.5434 7.5434 7.6070 7.6070 10.8795 10.8795 10.9051 10.9051 12.0172 12.0172 12.0544 12.0544 k = 0.3023 0.5000 0.2240 ( 4600 PWs) bands (ev): -3.9079 -3.9079 -3.9076 -3.9076 0.7388 0.7388 0.7486 0.7486 3.6358 3.6358 3.6787 3.6787 5.2319 5.2319 5.2503 5.2503 5.7874 5.7874 5.8712 5.8712 6.5619 6.5619 6.6086 6.6086 7.5174 7.5174 7.5761 7.5761 10.9098 10.9098 10.9343 10.9343 12.0256 12.0256 12.0575 12.0575 k = 0.3140 0.5000 0.2240 ( 4592 PWs) bands (ev): -3.9004 -3.9004 -3.9001 -3.9001 0.8002 0.8002 0.8100 0.8100 3.6162 3.6162 3.6599 3.6599 5.1212 5.1212 5.1487 5.1487 5.7979 5.7979 5.8749 5.8749 6.5419 6.5419 6.5809 6.5809 7.4963 7.4963 7.5499 7.5499 10.9402 10.9402 10.9633 10.9633 12.0352 12.0352 12.0619 12.0619 k = 0.3256 0.5000 0.2240 ( 4588 PWs) bands (ev): -3.8930 -3.8930 -3.8928 -3.8928 0.8625 0.8625 0.8723 0.8723 3.5970 3.5970 3.6413 3.6413 5.0066 5.0066 5.0399 5.0399 5.8114 5.8114 5.8851 5.8851 6.5245 6.5245 6.5550 6.5550 7.4800 7.4800 7.5284 7.5284 10.9699 10.9699 10.9913 10.9913 12.0466 12.0466 12.0680 12.0680 k = 0.3372 0.5000 0.2240 ( 4580 PWs) bands (ev): -3.8859 -3.8859 -3.8857 -3.8857 0.9256 0.9256 0.9353 0.9353 3.5785 3.5785 3.6233 3.6233 4.8902 4.8902 4.9273 4.9273 5.8266 5.8266 5.8991 5.8991 6.5088 6.5088 6.5304 6.5304 7.4684 7.4684 7.5116 7.5116 10.9982 10.9982 11.0176 11.0176 12.0604 12.0604 12.0764 12.0764 k = 0.3488 0.5000 0.2240 ( 4576 PWs) bands (ev): -3.8791 -3.8791 -3.8789 -3.8789 0.9891 0.9891 0.9987 0.9987 3.5611 3.5611 3.6062 3.6062 4.7738 4.7738 4.8133 4.8133 5.8426 5.8426 5.9151 5.9151 6.4942 6.4942 6.5068 6.5068 7.4612 7.4612 7.4993 7.4993 11.0243 11.0243 11.0416 11.0416 12.0771 12.0771 12.0875 12.0875 k = 0.3605 0.5000 0.2240 ( 4584 PWs) bands (ev): -3.8726 -3.8726 -3.8724 -3.8724 1.0526 1.0526 1.0620 1.0620 3.5449 3.5449 3.5902 3.5902 4.6584 4.6584 4.6996 4.6996 5.8590 5.8590 5.9318 5.9318 6.4802 6.4802 6.4841 6.4841 7.4581 7.4581 7.4914 7.4914 11.0476 11.0476 11.0625 11.0625 12.0972 12.0972 12.1019 12.1019 k = 0.3721 0.5000 0.2240 ( 4588 PWs) bands (ev): -3.8665 -3.8665 -3.8663 -3.8663 1.1156 1.1156 1.1248 1.1248 3.5304 3.5304 3.5757 3.5757 4.5452 4.5452 4.5876 4.5876 5.8753 5.8753 5.9484 5.9484 6.4623 6.4623 6.4665 6.4665 7.4587 7.4587 7.4874 7.4874 11.0676 11.0676 11.0800 11.0800 12.1200 12.1200 12.1209 12.1209 k = 0.3837 0.5000 0.2240 ( 4588 PWs) bands (ev): -3.8608 -3.8608 -3.8606 -3.8606 1.1778 1.1778 1.1866 1.1866 3.5178 3.5178 3.5630 3.5630 4.4351 4.4351 4.4782 4.4782 5.8914 5.8914 5.9643 5.9643 6.4415 6.4415 6.4530 6.4530 7.4624 7.4624 7.4869 7.4869 11.0839 11.0839 11.0939 11.0939 12.1419 12.1419 12.1483 12.1483 k = 0.3953 0.5000 0.2240 ( 4588 PWs) bands (ev): -3.8555 -3.8555 -3.8553 -3.8553 1.2383 1.2383 1.2467 1.2467 3.5074 3.5074 3.5525 3.5525 4.3290 4.3290 4.3725 4.3725 5.9070 5.9070 5.9790 5.9790 6.4220 6.4220 6.4396 6.4396 7.4686 7.4686 7.4892 7.4892 11.0964 11.0964 11.1041 11.1041 12.1677 12.1677 12.1790 12.1790 k = 0.4070 0.5000 0.2240 ( 4588 PWs) bands (ev): -3.8507 -3.8507 -3.8505 -3.8505 1.2966 1.2966 1.3044 1.3044 3.4996 3.4996 3.5445 3.5445 4.2276 4.2276 4.2714 4.2714 5.9221 5.9221 5.9921 5.9921 6.4040 6.4040 6.4263 6.4263 7.4766 7.4766 7.4939 7.4939 11.1052 11.1052 11.1109 11.1109 12.1970 12.1970 12.2125 12.2125 k = 0.4186 0.5000 0.2240 ( 4576 PWs) bands (ev): -3.8464 -3.8464 -3.8462 -3.8462 1.3517 1.3517 1.3589 1.3589 3.4948 3.4948 3.5393 3.5393 4.1318 4.1318 4.1757 4.1757 5.9366 5.9366 6.0033 6.0033 6.3878 6.3878 6.4133 6.4133 7.4858 7.4858 7.5001 7.5001 11.1108 11.1108 11.1147 11.1147 12.2289 12.2289 12.2475 12.2475 k = 0.4302 0.5000 0.2240 ( 4576 PWs) bands (ev): -3.8426 -3.8426 -3.8425 -3.8425 1.4028 1.4028 1.4092 1.4092 3.4933 3.4933 3.5373 3.5373 4.0427 4.0427 4.0862 4.0862 5.9504 5.9504 6.0123 6.0123 6.3738 6.3738 6.4007 6.4007 7.4956 7.4956 7.5071 7.5071 11.1136 11.1136 11.1161 11.1161 12.2623 12.2623 12.2824 12.2824 k = 0.4419 0.5000 0.2240 ( 4560 PWs) bands (ev): -3.8393 -3.8393 -3.8392 -3.8392 1.4488 1.4488 1.4544 1.4544 3.4956 3.4956 3.5385 3.5385 3.9613 3.9613 4.0040 4.0040 5.9636 5.9636 6.0189 6.0189 6.3622 6.3622 6.3888 6.3888 7.5052 7.5052 7.5143 7.5143 11.1143 11.1143 11.1157 11.1157 12.2953 12.2953 12.3152 12.3152 k = 0.4535 0.5000 0.2240 ( 4548 PWs) bands (ev): -3.8366 -3.8366 -3.8365 -3.8365 1.4886 1.4886 1.4932 1.4932 3.5019 3.5019 3.5430 3.5430 3.8889 3.8889 3.9299 3.9299 5.9759 5.9759 6.0229 6.0229 6.3534 6.3534 6.3776 6.3776 7.5141 7.5141 7.5211 7.5211 11.1136 11.1136 11.1143 11.1143 12.3261 12.3261 12.3439 12.3439 k = 0.4651 0.5000 0.2240 ( 4548 PWs) bands (ev): -3.8345 -3.8345 -3.8344 -3.8344 1.5212 1.5212 1.5247 1.5247 3.5124 3.5124 3.5500 3.5500 3.8275 3.8275 3.8652 3.8652 5.9873 5.9873 6.0244 6.0244 6.3475 6.3475 6.3676 6.3676 7.5218 7.5218 7.5268 7.5268 11.1122 11.1122 11.1125 11.1125 12.3524 12.3524 12.3665 12.3665 k = 0.4767 0.5000 0.2240 ( 4540 PWs) bands (ev): -3.8330 -3.8330 -3.8329 -3.8329 1.5454 1.5454 1.5479 1.5479 3.5263 3.5263 3.5574 3.5574 3.7803 3.7803 3.8115 3.8115 5.9976 5.9976 6.0233 6.0233 6.3446 6.3446 6.3589 6.3589 7.5278 7.5278 7.5311 7.5311 11.1108 11.1108 11.1108 11.1108 12.3727 12.3727 12.3823 12.3823 k = 0.4884 0.5000 0.2240 ( 4544 PWs) bands (ev): -3.8320 -3.8320 -3.8320 -3.8320 1.5606 1.5606 1.5618 1.5618 3.5420 3.5420 3.5607 3.5607 3.7528 3.7528 3.7715 3.7715 6.0066 6.0066 6.0198 6.0198 6.3445 6.3445 6.3520 6.3520 7.5318 7.5318 7.5335 7.5335 11.1097 11.1097 11.1097 11.1097 12.3860 12.3860 12.3908 12.3908 k = 0.5000 0.5000 0.2240 ( 4544 PWs) bands (ev): -3.8317 -3.8317 -3.8317 -3.8317 1.5662 1.5662 1.5662 1.5662 3.5553 3.5553 3.5553 3.5553 3.7501 3.7501 3.7501 3.7501 6.0141 6.0141 6.0141 6.0141 6.3471 6.3471 6.3471 6.3471 7.5337 7.5337 7.5337 7.5337 11.1093 11.1093 11.1093 11.1093 12.3920 12.3920 12.3920 12.3920 k = 0.5000 0.5000 0.2240 ( 4544 PWs) bands (ev): -3.8317 -3.8317 -3.8317 -3.8317 1.5662 1.5662 1.5662 1.5662 3.5553 3.5553 3.5553 3.5553 3.7501 3.7501 3.7501 3.7501 6.0141 6.0141 6.0141 6.0141 6.3471 6.3471 6.3471 6.3471 7.5337 7.5337 7.5337 7.5337 11.1093 11.1093 11.1093 11.1093 12.3920 12.3920 12.3920 12.3920 k = 0.4917 0.4917 0.2240 ( 4544 PWs) bands (ev): -3.8327 -3.8327 -3.8314 -3.8314 1.5547 1.5547 1.5676 1.5676 3.5401 3.5401 3.5624 3.5624 3.7529 3.7529 3.7720 3.7720 6.0063 6.0063 6.0201 6.0201 6.3443 6.3443 6.3522 6.3522 7.5308 7.5308 7.5345 7.5345 11.1089 11.1089 11.1105 11.1105 12.3848 12.3848 12.3918 12.3918 k = 0.4833 0.4833 0.2240 ( 4538 PWs) bands (ev): -3.8357 -3.8357 -3.8303 -3.8303 1.5211 1.5211 1.5718 1.5718 3.5154 3.5154 3.5672 3.5672 3.7810 3.7810 3.8131 3.8131 5.9957 5.9957 6.0251 6.0251 6.3434 6.3434 6.3604 6.3604 7.5225 7.5225 7.5361 7.5361 11.1078 11.1078 11.1140 11.1140 12.3672 12.3672 12.3886 12.3886 k = 0.4750 0.4750 0.2240 ( 4542 PWs) bands (ev): -3.8406 -3.8406 -3.8285 -3.8285 1.4676 1.4676 1.5788 1.5788 3.4854 3.4854 3.5725 3.5725 3.8271 3.8271 3.8711 3.8711 5.9815 5.9815 6.0299 6.0299 6.3437 6.3437 6.3720 6.3720 7.5092 7.5092 7.5387 7.5387 11.1057 11.1057 11.1195 11.1195 12.3411 12.3411 12.3827 12.3827 k = 0.4667 0.4667 0.2240 ( 4556 PWs) bands (ev): -3.8475 -3.8475 -3.8260 -3.8260 1.3973 1.3973 1.5885 1.5885 3.4541 3.4541 3.5794 3.5794 3.8816 3.8816 3.9474 3.9474 5.9634 5.9634 6.0352 6.0352 6.3446 6.3446 6.3875 6.3875 7.4913 7.4913 7.5424 7.5424 11.1025 11.1025 11.1265 11.1265 12.3091 12.3091 12.3738 12.3738 k = 0.4583 0.4583 0.2240 ( 4566 PWs) bands (ev): -3.8564 -3.8564 -3.8229 -3.8229 1.3135 1.3135 1.6011 1.6011 3.4239 3.4239 3.5879 3.5879 3.9391 3.9391 4.0417 4.0417 5.9414 5.9414 6.0410 6.0410 6.3458 6.3458 6.4070 6.4070 7.4696 7.4696 7.5471 7.5471 11.0980 11.0980 11.1343 11.1343 12.2731 12.2731 12.3590 12.3590 k = 0.4500 0.4500 0.2240 ( 4582 PWs) bands (ev): -3.8672 -3.8672 -3.8191 -3.8191 1.2193 1.2193 1.6165 1.6165 3.3958 3.3958 3.5983 3.5983 3.9982 3.9982 4.1503 4.1503 5.9156 5.9156 6.0478 6.0478 6.3464 6.3464 6.4308 6.4308 7.4449 7.4449 7.5529 7.5529 11.0919 11.0919 11.1420 11.1420 12.2345 12.2345 12.3272 12.3272 k = 0.4417 0.4417 0.2240 ( 4584 PWs) bands (ev): -3.8799 -3.8799 -3.8148 -3.8148 1.1171 1.1171 1.6346 1.6346 3.3708 3.3708 3.6105 3.6105 4.0589 4.0589 4.2699 4.2699 5.8863 5.8863 6.0554 6.0554 6.3460 6.3460 6.4590 6.4590 7.4185 7.4185 7.5597 7.5597 11.0842 11.0842 11.1487 11.1487 12.1945 12.1945 12.2817 12.2817 k = 0.4333 0.4333 0.2240 ( 4590 PWs) bands (ev): -3.8945 -3.8945 -3.8099 -3.8099 1.0093 1.0093 1.6556 1.6556 3.3492 3.3492 3.6245 3.6245 4.1209 4.1209 4.3975 4.3975 5.8539 5.8539 6.0639 6.0639 6.3436 6.3436 6.4920 6.4920 7.3916 7.3916 7.5676 7.5676 11.0749 11.0749 11.1535 11.1535 12.1536 12.1536 12.2389 12.2389 k = 0.4250 0.4250 0.2240 ( 4594 PWs) bands (ev): -3.9110 -3.9110 -3.8045 -3.8045 0.8974 0.8974 1.6793 1.6793 3.3314 3.3314 3.6403 3.6403 4.1839 4.1839 4.5306 4.5306 5.8189 5.8189 6.0734 6.0734 6.3382 6.3382 6.5300 6.5300 7.3656 7.3656 7.5764 7.5764 11.0640 11.0640 11.1555 11.1555 12.1121 12.1121 12.2034 12.2034 k = 0.4167 0.4167 0.2240 ( 4594 PWs) bands (ev): -3.9294 -3.9294 -3.7986 -3.7986 0.7829 0.7829 1.7058 1.7058 3.3176 3.3176 3.6580 3.6580 4.2479 4.2479 4.6671 4.6671 5.7821 5.7821 6.0839 6.0839 6.3289 6.3289 6.5734 6.5734 7.3417 7.3417 7.5863 7.5863 11.0520 11.0520 11.1541 11.1541 12.0700 12.0700 12.1767 12.1767 k = 0.4083 0.4083 0.2240 ( 4598 PWs) bands (ev): -3.9495 -3.9495 -3.7924 -3.7924 0.6668 0.6668 1.7351 1.7351 3.3080 3.3080 3.6775 3.6775 4.3126 4.3126 4.8048 4.8048 5.7443 5.7443 6.0954 6.0954 6.3147 6.3147 6.6227 6.6227 7.3212 7.3212 7.5971 7.5971 11.0392 11.0392 11.1492 11.1492 12.0269 12.0269 12.1589 12.1589 k = 0.4000 0.4000 0.2240 ( 4590 PWs) bands (ev): -3.9715 -3.9715 -3.7858 -3.7858 0.5498 0.5498 1.7672 1.7672 3.3028 3.3028 3.6989 3.6989 4.3778 4.3778 4.9411 4.9411 5.7071 5.7071 6.1079 6.1079 6.2950 6.2950 6.6782 6.6782 7.3053 7.3053 7.6089 7.6089 11.0262 11.0262 11.1410 11.1410 11.9828 11.9828 12.1494 12.1494 k = 0.3917 0.3917 0.2240 ( 4586 PWs) bands (ev): -3.9952 -3.9952 -3.7791 -3.7791 0.4328 0.4328 1.8021 1.8021 3.3020 3.3020 3.7220 3.7220 4.4433 4.4433 5.0726 5.0726 5.6730 5.6730 6.1215 6.1215 6.2692 6.2692 6.7406 6.7406 7.2945 7.2945 7.6216 7.6216 11.0136 11.0136 11.1302 11.1302 11.9378 11.9378 12.1465 12.1465 k = 0.3833 0.3833 0.2240 ( 4592 PWs) bands (ev): -4.0205 -4.0205 -3.7721 -3.7721 0.3162 0.3162 1.8397 1.8397 3.3057 3.3057 3.7470 3.7470 4.5089 4.5089 5.1932 5.1932 5.6471 5.6471 6.1363 6.1363 6.2372 6.2372 6.8102 6.8102 7.2893 7.2893 7.6353 7.6353 11.0022 11.0022 11.1175 11.1175 11.8918 11.8918 12.1477 12.1477 k = 0.3750 0.3750 0.2240 ( 4588 PWs) bands (ev): -4.0475 -4.0475 -3.7651 -3.7651 0.2004 0.2004 1.8801 1.8801 3.3139 3.3139 3.7737 3.7737 4.5745 4.5745 5.2903 5.2903 5.6412 5.6412 6.1523 6.1523 6.1995 6.1995 6.8877 6.8877 7.2895 7.2895 7.6498 7.6498 10.9926 10.9926 11.1041 11.1041 11.8447 11.8447 12.1480 12.1480 k = 0.3667 0.3667 0.2240 ( 4588 PWs) bands (ev): -4.0760 -4.0760 -3.7581 -3.7581 0.0859 0.0859 1.9233 1.9233 3.3267 3.3267 3.8022 3.8022 4.6397 4.6397 5.3441 5.3441 5.6741 5.6741 6.1567 6.1567 6.1697 6.1697 6.9734 6.9734 7.2948 7.2948 7.6651 7.6651 10.9857 10.9857 11.0910 11.0910 11.7966 11.7966 12.1386 12.1386 k = 0.3583 0.3583 0.2240 ( 4594 PWs) bands (ev): -4.1060 -4.1060 -3.7512 -3.7512 -0.0272 -0.0272 1.9692 1.9692 3.3439 3.3439 3.8325 3.8325 4.7043 4.7043 5.3512 5.3512 5.7483 5.7483 6.1102 6.1102 6.1886 6.1886 7.0673 7.0673 7.3046 7.3046 7.6812 7.6812 10.9820 10.9820 11.0794 11.0794 11.7472 11.7472 12.1174 12.1174 k = 0.3500 0.3500 0.2240 ( 4602 PWs) bands (ev): -4.1373 -4.1373 -3.7445 -3.7445 -0.1385 -0.1385 2.0179 2.0179 3.3656 3.3656 3.8645 3.8645 4.7681 4.7681 5.3315 5.3315 5.8424 5.8424 6.0620 6.0620 6.2097 6.2097 7.1683 7.1683 7.3193 7.3193 7.6980 7.6980 10.9823 10.9823 11.0701 11.0701 11.6963 11.6963 12.0901 12.0901 k = 0.3417 0.3417 0.2240 ( 4598 PWs) bands (ev): -4.1700 -4.1700 -3.7381 -3.7381 -0.2478 -0.2478 2.0693 2.0693 3.3917 3.3917 3.8983 3.8983 4.8304 4.8304 5.3007 5.3007 5.9325 5.9325 6.0209 6.0209 6.2336 6.2336 7.2692 7.2692 7.3448 7.3448 7.7155 7.7155 10.9869 10.9869 11.0643 11.0643 11.6438 11.6438 12.0598 12.0598 k = 0.3333 0.3333 0.2240 ( 4598 PWs) bands (ev): -4.2039 -4.2039 -3.7321 -3.7321 -0.3550 -0.3550 2.1235 2.1235 3.4218 3.4218 3.9337 3.9337 4.8907 4.8907 5.2659 5.2659 5.9403 5.9403 6.0581 6.0581 6.2621 6.2621 7.3277 7.3277 7.4220 7.4220 7.7337 7.7337 10.9964 10.9964 11.0626 11.0626 11.5894 11.5894 12.0274 12.0274 k = 0.3250 0.3250 0.2240 ( 4598 PWs) bands (ev): -4.2388 -4.2388 -3.7265 -3.7265 -0.4599 -0.4599 2.1804 2.1804 3.4559 3.4559 3.9709 3.9709 4.9480 4.9480 5.2304 5.2304 5.8953 5.8953 6.1394 6.1394 6.2991 6.2991 7.3511 7.3511 7.5417 7.5417 7.7524 7.7524 11.0107 11.0107 11.0659 11.0659 11.5327 11.5327 11.9933 11.9933 k = 0.3167 0.3167 0.2240 ( 4602 PWs) bands (ev): -4.2748 -4.2748 -3.7215 -3.7215 -0.5623 -0.5623 2.2400 2.2400 3.4936 3.4936 4.0098 4.0098 5.0005 5.0005 5.1964 5.1964 5.8490 5.8490 6.2081 6.2081 6.3511 6.3511 7.3691 7.3691 7.6721 7.6721 7.7720 7.7720 11.0298 11.0298 11.0752 11.0752 11.4737 11.4737 11.9576 11.9576 k = 0.3083 0.3083 0.2240 ( 4596 PWs) bands (ev): -4.3117 -4.3117 -3.7172 -3.7172 -0.6621 -0.6621 2.3023 2.3023 3.5347 3.5347 4.0503 4.0503 5.0449 5.0449 5.1669 5.1669 5.8073 5.8073 6.2583 6.2583 6.4200 6.4200 7.3852 7.3852 7.7850 7.7850 7.8149 7.8149 11.0529 11.0529 11.0916 11.0916 11.4121 11.4121 11.9205 11.9205 k = 0.3000 0.3000 0.2240 ( 4588 PWs) bands (ev): -4.3493 -4.3493 -3.7136 -3.7136 -0.7593 -0.7593 2.3673 2.3673 3.5787 3.5787 4.0924 4.0924 5.0718 5.0718 5.1498 5.1498 5.7736 5.7736 6.2967 6.2967 6.4990 6.4990 7.3998 7.3998 7.8084 7.8084 7.9508 7.9508 11.0793 11.0793 11.1159 11.1159 11.3479 11.3479 11.8821 11.8821 k = 0.2917 0.2917 0.2240 ( 4594 PWs) bands (ev): -4.3877 -4.3877 -3.7108 -3.7108 -0.8537 -0.8537 2.4351 2.4351 3.6249 3.6249 4.1362 4.1362 5.0687 5.0687 5.1559 5.1559 5.7511 5.7511 6.3302 6.3302 6.5815 6.5815 7.4127 7.4127 7.8282 7.8282 8.0918 8.0918 11.1078 11.1078 11.1480 11.1480 11.2818 11.2818 11.8425 11.8425 k = 0.2833 0.2833 0.2240 ( 4586 PWs) bands (ev): -4.4265 -4.4265 -3.7089 -3.7089 -0.9453 -0.9453 2.5055 2.5055 3.6729 3.6729 4.1815 4.1815 5.0495 5.0495 5.1698 5.1698 5.7428 5.7428 6.3620 6.3620 6.6644 6.6644 7.4239 7.4239 7.8476 7.8476 8.2328 8.2328 11.1339 11.1339 11.1839 11.1839 11.2219 11.2219 11.8018 11.8018 k = 0.2750 0.2750 0.2240 ( 4590 PWs) bands (ev): -4.4658 -4.4658 -3.7080 -3.7080 -1.0339 -1.0339 2.5786 2.5786 3.7217 3.7217 4.2284 4.2284 5.0283 5.0283 5.1774 5.1774 5.7499 5.7499 6.3936 6.3936 6.7468 6.7468 7.4335 7.4335 7.8666 7.8666 8.3722 8.3722 11.1118 11.1118 11.1989 11.1989 11.2374 11.2374 11.7602 11.7602 k = 0.2667 0.2667 0.2240 ( 4598 PWs) bands (ev): -4.5055 -4.5055 -3.7081 -3.7081 -1.1196 -1.1196 2.6543 2.6543 3.7702 3.7702 4.2768 4.2768 5.0088 5.0088 5.1769 5.1769 5.7719 5.7719 6.4257 6.4257 6.8281 6.8281 7.4413 7.4413 7.8851 7.8851 8.5084 8.5084 11.0396 11.0396 11.2354 11.2354 11.2856 11.2856 11.7179 11.7179 k = 0.2583 0.2583 0.2240 ( 4598 PWs) bands (ev): -4.5453 -4.5453 -3.7093 -3.7093 -1.2021 -1.2021 2.7326 2.7326 3.8174 3.8174 4.3267 4.3267 4.9925 4.9925 5.1708 5.1708 5.8064 5.8064 6.4587 6.4587 6.9082 6.9082 7.4477 7.4477 7.9029 7.9029 8.6403 8.6403 10.9572 10.9572 11.2786 11.2786 11.3378 11.3378 11.6751 11.6751 k = 0.2500 0.2500 0.2240 ( 4594 PWs) bands (ev): -4.5851 -4.5851 -3.7115 -3.7115 -1.2816 -1.2816 2.8136 2.8136 3.8617 3.8617 4.3779 4.3779 4.9799 4.9799 5.1632 5.1632 5.8502 5.8502 6.4926 6.4926 6.9869 6.9869 7.4527 7.4527 7.9197 7.9197 8.7667 8.7667 10.8693 10.8693 11.3194 11.3194 11.3921 11.3921 11.6322 11.6322 k = 0.2417 0.2417 0.2240 ( 4586 PWs) bands (ev): -4.6250 -4.6250 -3.7149 -3.7149 -1.3580 -1.3580 2.8972 2.8972 3.9016 3.9016 4.4305 4.4305 4.9717 4.9717 5.1579 5.1579 5.9006 5.9006 6.5276 6.5276 7.0641 7.0641 7.4566 7.4566 7.9352 7.9352 8.8867 8.8867 10.7766 10.7766 11.3463 11.3463 11.4467 11.4467 11.5899 11.5899 k = 0.2333 0.2333 0.2240 ( 4582 PWs) bands (ev): -4.6646 -4.6646 -3.7195 -3.7195 -1.4312 -1.4312 2.9833 2.9833 3.9353 3.9353 4.4843 4.4843 4.9680 4.9680 5.1585 5.1585 5.9555 5.9555 6.5638 6.5638 7.1394 7.1394 7.4597 7.4597 7.9493 7.9493 9.0000 9.0000 10.6794 10.6794 11.3424 11.3424 11.4981 11.4982 11.5506 11.5506 k = 0.2250 0.2250 0.2240 ( 4574 PWs) bands (ev): -4.7040 -4.7040 -3.7252 -3.7252 -1.5012 -1.5012 3.0719 3.0719 3.9616 3.9616 4.5391 4.5391 4.9691 4.9691 5.1678 5.1678 6.0133 6.0133 6.6012 6.6012 7.2127 7.2127 7.4623 7.4623 7.9617 7.9617 9.1060 9.1060 10.5777 10.5777 11.2996 11.2996 11.5003 11.5003 11.5593 11.5593 k = 0.2167 0.2167 0.2240 ( 4576 PWs) bands (ev): -4.7430 -4.7430 -3.7320 -3.7320 -1.5680 -1.5680 3.1631 3.1631 3.9793 3.9793 4.5949 4.5949 4.9749 4.9749 5.1878 5.1878 6.0730 6.0730 6.6398 6.6398 7.2832 7.2832 7.4648 7.4648 7.9720 7.9720 9.2048 9.2048 10.4719 10.4719 11.2298 11.2298 11.4620 11.4620 11.6053 11.6053 k = 0.2083 0.2083 0.2240 ( 4568 PWs) bands (ev): -4.7815 -4.7815 -3.7399 -3.7399 -1.6317 -1.6317 3.2567 3.2567 3.9880 3.9880 4.6514 4.6514 4.9855 4.9855 5.2198 5.2198 6.1335 6.1335 6.6796 6.6796 7.3506 7.3506 7.4675 7.4675 7.9798 7.9798 9.2965 9.2965 10.3621 10.3621 11.1474 11.1474 11.4233 11.4233 11.6481 11.6481 k = 0.2000 0.2000 0.2240 ( 4564 PWs) bands (ev): -4.8194 -4.8194 -3.7489 -3.7489 -1.6921 -1.6921 3.3528 3.3528 3.9879 3.9879 4.7084 4.7084 5.0007 5.0007 5.2640 5.2640 6.1944 6.1944 6.7205 6.7205 7.4136 7.4136 7.4713 7.4713 7.9850 7.9850 9.3815 9.3815 10.2485 10.2485 11.0608 11.0608 11.3860 11.3860 11.6847 11.6847 k = 0.1917 0.1917 0.2240 ( 4576 PWs) bands (ev): -4.8565 -4.8565 -3.7588 -3.7588 -1.7495 -1.7495 3.4512 3.4512 3.9800 3.9800 4.7657 4.7657 5.0206 5.0206 5.3198 5.3198 6.2549 6.2549 6.7624 6.7624 7.4645 7.4645 7.4834 7.4834 7.9872 7.9872 9.4601 9.4601 10.1314 10.1314 10.9747 10.9747 11.3510 11.3510 11.7135 11.7135 k = 0.1833 0.1833 0.2240 ( 4568 PWs) bands (ev): -4.8928 -4.8928 -3.7696 -3.7696 -1.8037 -1.8037 3.5520 3.5520 3.9654 3.9654 4.8229 4.8229 5.0455 5.0455 5.3858 5.3858 6.3146 6.3146 6.8052 6.8052 7.4769 7.4769 7.5298 7.5298 7.9862 7.9862 9.5331 9.5331 10.0111 10.0111 10.8921 10.8921 11.3186 11.3186 11.7319 11.7319 k = 0.1750 0.1750 0.2240 ( 4570 PWs) bands (ev): -4.9282 -4.9282 -3.7812 -3.7812 -1.8549 -1.8549 3.6551 3.6551 3.9454 3.9454 4.8798 4.8798 5.0758 5.0758 5.4605 5.4605 6.3732 6.3732 6.8489 6.8489 7.4843 7.4843 7.5763 7.5763 7.9815 7.9815 9.6007 9.6007 9.8881 9.8881 10.8152 10.8152 11.2892 11.2892 11.7239 11.7239 k = 0.1667 0.1667 0.2240 ( 4570 PWs) bands (ev): -4.9626 -4.9626 -3.7935 -3.7935 -1.9030 -1.9030 3.7604 3.7604 3.9214 3.9214 4.9358 4.9358 5.1118 5.1118 5.5422 5.5422 6.4301 6.4301 6.8932 6.8932 7.4932 7.4932 7.6158 7.6158 7.9731 7.9731 9.6621 9.6621 9.7644 9.7644 10.7458 10.7458 11.2633 11.2633 11.6440 11.6440 k = 0.1583 0.1583 0.2240 ( 4574 PWs) bands (ev): -4.9959 -4.9959 -3.8064 -3.8064 -1.9482 -1.9482 3.8677 3.8677 3.8946 3.8946 4.9908 4.9908 5.1537 5.1537 5.6293 5.6293 6.4851 6.4851 6.9379 6.9379 7.5042 7.5042 7.6471 7.6471 7.9607 7.9607 9.6290 9.6290 9.7293 9.7293 10.6851 10.6851 11.2411 11.2411 11.5385 11.5385 k = 0.1500 0.1500 0.2240 ( 4568 PWs) bands (ev): -5.0280 -5.0280 -3.8197 -3.8197 -1.9905 -1.9905 3.8659 3.8659 3.9772 3.9772 5.0446 5.0446 5.2013 5.2013 5.7202 5.7202 6.5379 6.5379 6.9827 6.9827 7.5176 7.5176 7.6691 7.6691 7.9443 7.9443 9.5013 9.5013 9.7840 9.7840 10.6342 10.6342 11.2227 11.2227 11.4269 11.4269 k = 0.1417 0.1417 0.2240 ( 4564 PWs) bands (ev): -5.0589 -5.0589 -3.8334 -3.8334 -2.0300 -2.0300 3.8362 3.8362 4.0886 4.0886 5.0977 5.0977 5.2541 5.2541 5.8136 5.8136 6.5880 6.5880 7.0274 7.0274 7.5335 7.5335 7.6814 7.6814 7.9237 7.9237 9.3707 9.3707 9.8385 9.8385 10.5937 10.5937 11.2084 11.2084 11.3122 11.3122 k = 0.1333 0.1333 0.2240 ( 4560 PWs) bands (ev): -5.0884 -5.0884 -3.8472 -3.8472 -2.0668 -2.0668 3.8062 3.8062 4.2017 4.2017 5.1508 5.1508 5.3112 5.3112 5.9081 5.9081 6.6354 6.6354 7.0714 7.0714 7.5516 7.5516 7.6842 7.6842 7.8990 7.8990 9.2391 9.2391 9.8920 9.8920 10.5639 10.5639 11.1957 11.1957 11.1982 11.1982 k = 0.1250 0.1250 0.2240 ( 4564 PWs) bands (ev): -5.1164 -5.1164 -3.8610 -3.8610 -2.1008 -2.1008 3.7763 3.7763 4.3166 4.3166 5.2044 5.2044 5.3717 5.3717 6.0023 6.0023 6.6797 6.6797 7.1142 7.1142 7.5701 7.5701 7.6794 7.6794 7.8703 7.8703 9.1077 9.1077 9.9450 9.9450 10.5442 10.5442 11.0788 11.0788 11.1919 11.1919 k = 0.1167 0.1167 0.2240 ( 4558 PWs) bands (ev): -5.1430 -5.1430 -3.8748 -3.8748 -2.1323 -2.1323 3.7471 3.7471 4.4329 4.4329 5.2591 5.2591 5.4345 5.4345 6.0951 6.0951 6.7210 6.7210 7.1551 7.1551 7.5832 7.5832 7.6731 7.6731 7.8377 7.8377 8.9774 8.9774 9.9981 9.9981 10.5342 10.5342 10.9626 10.9626 11.1893 11.1893 k = 0.1083 0.1083 0.2240 ( 4558 PWs) bands (ev): -5.1681 -5.1681 -3.8883 -3.8883 -2.1613 -2.1613 3.7189 3.7189 4.5504 4.5504 5.3152 5.3152 5.4991 5.4991 6.1851 6.1851 6.7593 6.7593 7.1932 7.1932 7.5778 7.5778 7.6790 7.6790 7.8016 7.8016 8.8494 8.8494 10.0518 10.0518 10.5329 10.5329 10.8480 10.8480 11.1901 11.1901 k = 0.1000 0.1000 0.2240 ( 4550 PWs) bands (ev): -5.1915 -5.1915 -3.9014 -3.9014 -2.1878 -2.1878 3.6919 3.6919 4.6689 4.6689 5.3729 5.3729 5.5646 5.5646 6.2712 6.2712 6.7946 6.7946 7.2270 7.2270 7.5500 7.5500 7.7017 7.7017 7.7628 7.7628 8.7253 8.7253 10.1061 10.1061 10.5393 10.5393 10.7360 10.7360 11.1935 11.1935 k = 0.0917 0.0917 0.2240 ( 4550 PWs) bands (ev): -5.2132 -5.2132 -3.9140 -3.9140 -2.2119 -2.2119 3.6665 3.6665 4.7880 4.7880 5.4319 5.4319 5.6307 5.6307 6.3520 6.3520 6.8271 6.8271 7.2544 7.2544 7.5088 7.5088 7.7152 7.7152 7.7399 7.7399 8.6072 8.6072 10.1607 10.1607 10.5524 10.5524 10.6276 10.6276 11.1979 11.1979 k = 0.0833 0.0833 0.2240 ( 4554 PWs) bands (ev): -5.2332 -5.2332 -3.9260 -3.9260 -2.2337 -2.2337 3.6428 3.6428 4.9073 4.9073 5.4920 5.4920 5.6968 5.6968 6.4266 6.4266 6.8572 6.8572 7.2717 7.2717 7.4612 7.4612 7.6743 7.6743 7.7737 7.7737 8.4979 8.4979 10.2145 10.2145 10.5235 10.5235 10.5720 10.5720 11.1960 11.1961 k = 0.0750 0.0750 0.2240 ( 4560 PWs) bands (ev): -5.2515 -5.2515 -3.9372 -3.9372 -2.2532 -2.2532 3.6210 3.6210 5.0262 5.0262 5.5527 5.5527 5.7624 5.7624 6.4939 6.4939 6.8850 6.8850 7.2729 7.2729 7.4138 7.4138 7.6293 7.6293 7.8116 7.8116 8.4012 8.4012 10.2659 10.2659 10.4257 10.4257 10.5971 10.5971 11.1661 11.1661 k = 0.0667 0.0667 0.2240 ( 4558 PWs) bands (ev): -5.2679 -5.2679 -3.9475 -3.9475 -2.2706 -2.2706 3.6012 3.6012 5.1439 5.1439 5.6134 5.6134 5.8270 5.8270 6.5533 6.5533 6.9106 6.9106 7.2501 7.2501 7.3733 7.3733 7.5838 7.5838 7.8485 7.8485 8.3214 8.3214 10.3034 10.3034 10.3446 10.3446 10.6280 10.6280 11.1177 11.1177 k = 0.0583 0.0583 0.2240 ( 4550 PWs) bands (ev): -5.2825 -5.2825 -3.9568 -3.9568 -2.2857 -2.2857 3.5835 3.5835 5.2593 5.2593 5.6731 5.6731 5.8900 5.8900 6.6044 6.6044 6.9341 6.9341 7.2040 7.2040 7.3382 7.3382 7.5390 7.5390 7.8816 7.8816 8.2630 8.2630 10.2412 10.2412 10.3653 10.3653 10.6647 10.6647 11.0678 11.0678 k = 0.0500 0.0500 0.2240 ( 4550 PWs) bands (ev): -5.2953 -5.2953 -3.9651 -3.9651 -2.2988 -2.2988 3.5680 3.5680 5.3711 5.3711 5.7306 5.7306 5.9508 5.9508 6.6472 6.6472 6.9550 6.9550 7.1453 7.1453 7.2991 7.2991 7.4959 7.4959 7.9088 7.9088 8.2284 8.2284 10.1650 10.1650 10.4021 10.4021 10.7066 10.7066 11.0203 11.0203 k = 0.0417 0.0417 0.2240 ( 4554 PWs) bands (ev): -5.3061 -5.3061 -3.9722 -3.9722 -2.3098 -2.3098 3.5547 3.5547 5.4771 5.4771 5.7844 5.7844 6.0084 6.0084 6.6821 6.6821 6.9725 6.9725 7.0826 7.0826 7.2520 7.2520 7.4556 7.4556 7.9295 7.9295 8.2157 8.2157 10.0969 10.0969 10.4331 10.4331 10.7525 10.7525 10.9769 10.9769 k = 0.0333 0.0333 0.2240 ( 4556 PWs) bands (ev): -5.3150 -5.3150 -3.9782 -3.9782 -2.3188 -2.3188 3.5439 3.5439 5.5745 5.5745 5.8326 5.8326 6.0616 6.0616 6.7097 6.7097 6.9848 6.9848 7.0215 7.0215 7.2002 7.2002 7.4196 7.4196 7.9450 7.9450 8.2187 8.2187 10.0389 10.0389 10.4577 10.4577 10.8001 10.8001 10.9391 10.9391 k = 0.0250 0.0250 0.2240 ( 4560 PWs) bands (ev): -5.3219 -5.3219 -3.9828 -3.9828 -2.3257 -2.3257 3.5353 3.5353 5.6594 5.6594 5.8733 5.8733 6.1084 6.1084 6.7309 6.7309 6.9637 6.9637 6.9921 6.9921 7.1518 7.1518 7.3894 7.3894 7.9568 7.9568 8.2295 8.2295 9.9922 9.9922 10.4762 10.4762 10.8458 10.8458 10.9085 10.9085 k = 0.0167 0.0167 0.2240 ( 4556 PWs) bands (ev): -5.3268 -5.3268 -3.9862 -3.9862 -2.3306 -2.3306 3.5292 3.5292 5.7267 5.7267 5.9042 5.9042 6.1460 6.1460 6.7464 6.7464 6.9179 6.9179 6.9878 6.9878 7.1164 7.1164 7.3665 7.3665 7.9656 7.9656 8.2414 8.2414 9.9579 9.9579 10.4891 10.4891 10.8771 10.8771 10.8945 10.8945 k = 0.0083 0.0083 0.2240 ( 4556 PWs) bands (ev): -5.3298 -5.3298 -3.9882 -3.9882 -2.3336 -2.3336 3.5256 3.5256 5.7705 5.7705 5.9236 5.9236 6.1709 6.1709 6.7565 6.7565 6.8864 6.8864 6.9780 6.9780 7.0984 7.0984 7.3521 7.3521 7.9711 7.9711 8.2502 8.2502 9.9370 9.9370 10.4966 10.4966 10.8680 10.8680 10.9180 10.9180 k = 0.0000 0.0000 0.2240 ( 4548 PWs) bands (ev): -5.3308 -5.3308 -3.9889 -3.9889 -2.3346 -2.3346 3.5243 3.5243 5.7858 5.7858 5.9302 5.9302 6.1797 6.1797 6.7601 6.7601 6.8750 6.8750 6.9729 6.9729 7.0935 7.0935 7.3472 7.3472 7.9731 7.9731 8.2534 8.2534 9.9299 9.9299 10.4991 10.4991 10.8635 10.8635 10.9284 10.9284 k = 0.0000 0.5000-0.0000 ( 4592 PWs) bands (ev): -4.0554 -4.0554 -4.0554 -4.0554 -0.0372 -0.0372 -0.0372 -0.0372 3.3876 3.3876 3.3876 3.3876 6.1112 6.1112 6.1112 6.1112 6.5001 6.5001 6.5001 6.5001 7.9208 7.9208 7.9208 7.9208 9.1427 9.1427 9.1427 9.1427 10.3635 10.3635 10.3635 10.3635 11.6727 11.6727 11.6727 11.6727 k = 0.0000 0.5000 0.0118 ( 4596 PWs) bands (ev): -4.0554 -4.0554 -4.0554 -4.0554 -0.0378 -0.0378 -0.0378 -0.0378 3.3900 3.3900 3.3900 3.3900 6.1108 6.1108 6.1108 6.1108 6.4953 6.4953 6.4953 6.4953 7.9224 7.9224 7.9224 7.9224 9.1443 9.1443 9.1443 9.1443 10.3641 10.3641 10.3641 10.3641 11.6773 11.6773 11.6773 11.6773 k = 0.0000 0.5000 0.0236 ( 4598 PWs) bands (ev): -4.0552 -4.0552 -4.0552 -4.0552 -0.0395 -0.0395 -0.0395 -0.0395 3.3973 3.3973 3.3973 3.3973 6.1097 6.1097 6.1097 6.1097 6.4812 6.4812 6.4812 6.4812 7.9271 7.9271 7.9271 7.9271 9.1490 9.1490 9.1490 9.1490 10.3659 10.3659 10.3659 10.3659 11.6908 11.6908 11.6908 11.6908 k = 0.0000 0.5000 0.0354 ( 4598 PWs) bands (ev): -4.0550 -4.0550 -4.0550 -4.0550 -0.0422 -0.0422 -0.0422 -0.0422 3.4094 3.4094 3.4094 3.4094 6.1078 6.1078 6.1078 6.1078 6.4583 6.4583 6.4583 6.4583 7.9346 7.9346 7.9346 7.9346 9.1569 9.1569 9.1569 9.1569 10.3691 10.3691 10.3691 10.3691 11.7127 11.7127 11.7127 11.7127 k = 0.0000 0.5000 0.0472 ( 4598 PWs) bands (ev): -4.0547 -4.0547 -4.0547 -4.0547 -0.0459 -0.0459 -0.0459 -0.0459 3.4259 3.4259 3.4259 3.4259 6.1049 6.1049 6.1049 6.1049 6.4277 6.4277 6.4277 6.4277 7.9442 7.9442 7.9442 7.9442 9.1677 9.1677 9.1677 9.1677 10.3739 10.3739 10.3739 10.3739 11.7420 11.7420 11.7420 11.7420 k = 0.0000 0.5000 0.0590 ( 4590 PWs) bands (ev): -4.0544 -4.0544 -4.0544 -4.0544 -0.0505 -0.0505 -0.0505 -0.0505 3.4467 3.4467 3.4467 3.4467 6.1010 6.1010 6.1010 6.1010 6.3907 6.3907 6.3907 6.3907 7.9554 7.9554 7.9554 7.9554 9.1812 9.1812 9.1812 9.1812 10.3805 10.3805 10.3805 10.3805 11.7772 11.7772 11.7772 11.7772 k = 0.0000 0.5000 0.0707 ( 4598 PWs) bands (ev): -4.0539 -4.0539 -4.0539 -4.0539 -0.0558 -0.0558 -0.0558 -0.0558 3.4713 3.4713 3.4713 3.4713 6.0956 6.0956 6.0956 6.0956 6.3489 6.3489 6.3489 6.3489 7.9674 7.9674 7.9674 7.9674 9.1973 9.1973 9.1973 9.1973 10.3891 10.3891 10.3891 10.3891 11.8166 11.8166 11.8166 11.8166 k = 0.0000 0.5000 0.0825 ( 4590 PWs) bands (ev): -4.0535 -4.0535 -4.0535 -4.0535 -0.0617 -0.0617 -0.0617 -0.0617 3.4993 3.4993 3.4993 3.4993 6.0879 6.0879 6.0879 6.0879 6.3043 6.3043 6.3043 6.3043 7.9797 7.9797 7.9797 7.9797 9.2155 9.2155 9.2155 9.2155 10.3998 10.3998 10.3998 10.3998 11.8578 11.8578 11.8578 11.8578 k = 0.0000 0.5000 0.0943 ( 4594 PWs) bands (ev): -4.0530 -4.0530 -4.0530 -4.0530 -0.0680 -0.0680 -0.0680 -0.0680 3.5301 3.5301 3.5301 3.5301 6.0767 6.0767 6.0767 6.0767 6.2597 6.2597 6.2597 6.2597 7.9917 7.9917 7.9917 7.9917 9.2356 9.2356 9.2356 9.2356 10.4125 10.4125 10.4125 10.4125 11.8977 11.8977 11.8977 11.8977 k = 0.0000 0.5000 0.1061 ( 4598 PWs) bands (ev): -4.0524 -4.0524 -4.0524 -4.0524 -0.0745 -0.0745 -0.0745 -0.0745 3.5630 3.5630 3.5630 3.5630 6.0597 6.0597 6.0597 6.0597 6.2188 6.2188 6.2188 6.2188 8.0031 8.0031 8.0031 8.0031 9.2570 9.2570 9.2570 9.2570 10.4270 10.4270 10.4270 10.4270 11.9287 11.9287 11.9287 11.9287 k = 0.0000 0.5000 0.1179 ( 4600 PWs) bands (ev): -4.0519 -4.0519 -4.0519 -4.0519 -0.0811 -0.0811 -0.0811 -0.0811 3.5973 3.5973 3.5973 3.5973 6.0342 6.0342 6.0342 6.0342 6.1856 6.1856 6.1856 6.1856 8.0135 8.0135 8.0135 8.0135 9.2793 9.2793 9.2793 9.2793 10.4431 10.4431 10.4431 10.4431 11.9164 11.9164 11.9164 11.9164 k = 0.0000 0.5000 0.1297 ( 4590 PWs) bands (ev): -4.0514 -4.0514 -4.0514 -4.0514 -0.0875 -0.0875 -0.0875 -0.0875 3.6323 3.6323 3.6323 3.6323 5.9996 5.9996 5.9996 5.9996 6.1621 6.1621 6.1621 6.1621 8.0228 8.0228 8.0228 8.0228 9.3020 9.3020 9.3020 9.3020 10.4602 10.4602 10.4602 10.4602 11.8575 11.8575 11.8575 11.8575 k = 0.0000 0.5000 0.1415 ( 4590 PWs) bands (ev): -4.0508 -4.0508 -4.0508 -4.0508 -0.0937 -0.0937 -0.0937 -0.0937 3.6668 3.6668 3.6668 3.6668 5.9590 5.9590 5.9590 5.9590 6.1468 6.1468 6.1468 6.1468 8.0309 8.0309 8.0309 8.0309 9.3243 9.3243 9.3243 9.3243 10.4778 10.4778 10.4778 10.4778 11.7947 11.7947 11.7947 11.7947 k = 0.0000 0.5000 0.1533 ( 4600 PWs) bands (ev): -4.0504 -4.0504 -4.0504 -4.0504 -0.0993 -0.0993 -0.0993 -0.0993 3.7000 3.7000 3.7000 3.7000 5.9165 5.9165 5.9165 5.9165 6.1368 6.1368 6.1368 6.1368 8.0378 8.0378 8.0378 8.0378 9.3456 9.3456 9.3456 9.3456 10.4952 10.4952 10.4952 10.4952 11.7365 11.7365 11.7365 11.7365 k = 0.0000 0.5000 0.1651 ( 4584 PWs) bands (ev): -4.0499 -4.0499 -4.0499 -4.0499 -0.1044 -0.1044 -0.1044 -0.1044 3.7307 3.7307 3.7307 3.7307 5.8756 5.8756 5.8756 5.8756 6.1300 6.1300 6.1300 6.1300 8.0434 8.0434 8.0434 8.0434 9.3653 9.3653 9.3653 9.3653 10.5117 10.5117 10.5117 10.5117 11.6850 11.6850 11.6850 11.6850 k = 0.0000 0.5000 0.1769 ( 4580 PWs) bands (ev): -4.0496 -4.0496 -4.0496 -4.0496 -0.1087 -0.1087 -0.1087 -0.1087 3.7579 3.7579 3.7579 3.7579 5.8390 5.8390 5.8390 5.8390 6.1252 6.1252 6.1252 6.1252 8.0479 8.0479 8.0479 8.0479 9.3826 9.3826 9.3826 9.3826 10.5264 10.5264 10.5264 10.5264 11.6413 11.6413 11.6413 11.6413 k = 0.0000 0.5000 0.1887 ( 4568 PWs) bands (ev): -4.0493 -4.0493 -4.0493 -4.0493 -0.1122 -0.1122 -0.1122 -0.1122 3.7805 3.7805 3.7805 3.7805 5.8085 5.8085 5.8085 5.8085 6.1220 6.1220 6.1220 6.1220 8.0513 8.0513 8.0513 8.0513 9.3969 9.3969 9.3969 9.3969 10.5388 10.5388 10.5388 10.5388 11.6064 11.6064 11.6064 11.6064 k = 0.0000 0.5000 0.2005 ( 4568 PWs) bands (ev): -4.0491 -4.0491 -4.0491 -4.0491 -0.1147 -0.1147 -0.1147 -0.1147 3.7974 3.7974 3.7974 3.7974 5.7857 5.7857 5.7857 5.7857 6.1198 6.1198 6.1198 6.1198 8.0536 8.0536 8.0536 8.0536 9.4076 9.4076 9.4076 9.4076 10.5481 10.5481 10.5481 10.5481 11.5809 11.5809 11.5809 11.5809 k = 0.0000 0.5000 0.2122 ( 4576 PWs) bands (ev): -4.0489 -4.0489 -4.0489 -4.0489 -0.1163 -0.1163 -0.1163 -0.1163 3.8079 3.8079 3.8079 3.8079 5.7715 5.7715 5.7715 5.7715 6.1185 6.1185 6.1185 6.1185 8.0550 8.0550 8.0550 8.0550 9.4142 9.4142 9.4142 9.4142 10.5539 10.5539 10.5539 10.5539 11.5654 11.5654 11.5654 11.5654 k = 0.0000 0.5000 0.2240 ( 4576 PWs) bands (ev): -4.0489 -4.0489 -4.0489 -4.0489 -0.1168 -0.1168 -0.1168 -0.1168 3.8114 3.8114 3.8114 3.8114 5.7667 5.7667 5.7667 5.7667 6.1181 6.1181 6.1181 6.1181 8.0555 8.0555 8.0555 8.0555 9.4164 9.4164 9.4164 9.4164 10.5558 10.5558 10.5558 10.5558 11.5602 11.5602 11.5602 11.5602 k = 0.5000 0.5000-0.0000 ( 4584 PWs) bands (ev): -3.8356 -3.8356 -3.8356 -3.8356 1.5653 1.5653 1.5653 1.5653 3.5642 3.5642 3.5642 3.5642 4.0738 4.0738 4.0738 4.0738 5.5824 5.5824 5.5824 5.5824 6.0606 6.0606 6.0606 6.0606 7.5531 7.5531 7.5531 7.5531 12.3800 12.3800 12.3800 12.3800 12.4743 12.4743 12.4743 12.4743 k = 0.5000 0.5000 0.0118 ( 4584 PWs) bands (ev): -3.8355 -3.8355 -3.8355 -3.8355 1.5653 1.5653 1.5653 1.5653 3.5642 3.5642 3.5642 3.5642 4.0708 4.0708 4.0708 4.0708 5.5874 5.5874 5.5874 5.5874 6.0610 6.0610 6.0610 6.0610 7.5530 7.5530 7.5530 7.5530 12.3779 12.3779 12.3779 12.3779 12.4615 12.4615 12.4615 12.4615 k = 0.5000 0.5000 0.0236 ( 4576 PWs) bands (ev): -3.8354 -3.8354 -3.8354 -3.8354 1.5653 1.5653 1.5653 1.5653 3.5641 3.5641 3.5641 3.5641 4.0620 4.0620 4.0620 4.0620 5.6021 5.6021 5.6021 5.6021 6.0620 6.0620 6.0620 6.0620 7.5526 7.5526 7.5526 7.5526 12.3668 12.3668 12.3668 12.3668 12.4305 12.4305 12.4305 12.4305 k = 0.5000 0.5000 0.0354 ( 4580 PWs) bands (ev): -3.8353 -3.8353 -3.8353 -3.8353 1.5653 1.5653 1.5653 1.5653 3.5639 3.5639 3.5639 3.5639 4.0478 4.0478 4.0478 4.0478 5.6259 5.6259 5.6259 5.6259 6.0638 6.0638 6.0638 6.0638 7.5519 7.5519 7.5519 7.5519 12.3267 12.3267 12.3267 12.3267 12.4066 12.4066 12.4066 12.4066 k = 0.5000 0.5000 0.0472 ( 4580 PWs) bands (ev): -3.8351 -3.8351 -3.8351 -3.8351 1.5654 1.5654 1.5654 1.5654 3.5636 3.5636 3.5636 3.5636 4.0291 4.0291 4.0291 4.0291 5.6576 5.6576 5.6576 5.6576 6.0665 6.0665 6.0665 6.0665 7.5511 7.5511 7.5511 7.5511 12.2543 12.2543 12.2543 12.2543 12.3989 12.3989 12.3989 12.3989 k = 0.5000 0.5000 0.0590 ( 4596 PWs) bands (ev): -3.8349 -3.8349 -3.8349 -3.8349 1.5654 1.5654 1.5654 1.5654 3.5633 3.5633 3.5633 3.5633 4.0069 4.0069 4.0069 4.0069 5.6958 5.6958 5.6958 5.6958 6.0702 6.0702 6.0702 6.0702 7.5500 7.5500 7.5500 7.5500 12.1650 12.1650 12.1650 12.1650 12.3961 12.3961 12.3961 12.3961 k = 0.5000 0.5000 0.0707 ( 4580 PWs) bands (ev): -3.8347 -3.8347 -3.8347 -3.8347 1.5655 1.5655 1.5655 1.5655 3.5629 3.5629 3.5629 3.5629 3.9821 3.9821 3.9821 3.9821 5.7388 5.7388 5.7388 5.7388 6.0754 6.0754 6.0754 6.0754 7.5487 7.5487 7.5487 7.5487 12.0662 12.0662 12.0662 12.0662 12.3948 12.3948 12.3948 12.3948 k = 0.5000 0.5000 0.0825 ( 4576 PWs) bands (ev): -3.8344 -3.8344 -3.8344 -3.8344 1.5655 1.5655 1.5655 1.5655 3.5625 3.5625 3.5625 3.5625 3.9557 3.9557 3.9557 3.9557 5.7846 5.7846 5.7846 5.7846 6.0824 6.0824 6.0824 6.0824 7.5473 7.5473 7.5473 7.5473 11.9618 11.9618 11.9618 11.9618 12.3941 12.3941 12.3941 12.3941 k = 0.5000 0.5000 0.0943 ( 4576 PWs) bands (ev): -3.8341 -3.8341 -3.8341 -3.8341 1.5656 1.5656 1.5656 1.5656 3.5619 3.5619 3.5619 3.5619 3.9287 3.9287 3.9287 3.9287 5.8308 5.8308 5.8308 5.8308 6.0923 6.0923 6.0923 6.0923 7.5458 7.5458 7.5458 7.5458 11.8550 11.8550 11.8550 11.8550 12.3936 12.3936 12.3936 12.3936 k = 0.5000 0.5000 0.1061 ( 4560 PWs) bands (ev): -3.8338 -3.8338 -3.8338 -3.8338 1.5657 1.5657 1.5657 1.5657 3.5613 3.5613 3.5613 3.5613 3.9019 3.9019 3.9019 3.9019 5.8748 5.8748 5.8748 5.8748 6.1062 6.1062 6.1062 6.1062 7.5442 7.5442 7.5442 7.5442 11.7483 11.7483 11.7483 11.7483 12.3932 12.3932 12.3932 12.3932 k = 0.5000 0.5000 0.1179 ( 4560 PWs) bands (ev): -3.8335 -3.8335 -3.8335 -3.8335 1.5658 1.5658 1.5658 1.5658 3.5607 3.5607 3.5607 3.5607 3.8759 3.8759 3.8759 3.8759 5.9136 5.9136 5.9136 5.9136 6.1256 6.1256 6.1256 6.1256 7.5426 7.5426 7.5426 7.5426 11.6441 11.6441 11.6441 11.6441 12.3930 12.3930 12.3930 12.3930 k = 0.5000 0.5000 0.1297 ( 4572 PWs) bands (ev): -3.8332 -3.8332 -3.8332 -3.8332 1.5658 1.5658 1.5658 1.5658 3.5600 3.5600 3.5600 3.5600 3.8513 3.8513 3.8513 3.8513 5.9450 5.9450 5.9450 5.9450 6.1514 6.1514 6.1514 6.1514 7.5411 7.5411 7.5411 7.5411 11.5444 11.5444 11.5444 11.5444 12.3928 12.3928 12.3928 12.3928 k = 0.5000 0.5000 0.1415 ( 4560 PWs) bands (ev): -3.8329 -3.8329 -3.8329 -3.8329 1.5659 1.5659 1.5659 1.5659 3.5592 3.5592 3.5592 3.5592 3.8288 3.8288 3.8288 3.8288 5.9682 5.9682 5.9682 5.9682 6.1828 6.1828 6.1828 6.1828 7.5396 7.5396 7.5396 7.5396 11.4512 11.4512 11.4512 11.4512 12.3926 12.3926 12.3926 12.3926 k = 0.5000 0.5000 0.1533 ( 4552 PWs) bands (ev): -3.8326 -3.8326 -3.8326 -3.8326 1.5660 1.5660 1.5660 1.5660 3.5584 3.5584 3.5584 3.5584 3.8086 3.8086 3.8086 3.8086 5.9845 5.9845 5.9845 5.9845 6.2173 6.2173 6.2173 6.2173 7.5381 7.5381 7.5381 7.5381 11.3663 11.3663 11.3663 11.3663 12.3924 12.3924 12.3924 12.3924 k = 0.5000 0.5000 0.1651 ( 4544 PWs) bands (ev): -3.8323 -3.8323 -3.8323 -3.8323 1.5660 1.5660 1.5660 1.5660 3.5576 3.5576 3.5576 3.5576 3.7911 3.7911 3.7911 3.7911 5.9957 5.9957 5.9957 5.9957 6.2518 6.2518 6.2518 6.2518 7.5369 7.5369 7.5369 7.5369 11.2912 11.2912 11.2912 11.2912 12.3923 12.3923 12.3923 12.3923 k = 0.5000 0.5000 0.1769 ( 4548 PWs) bands (ev): -3.8321 -3.8321 -3.8321 -3.8321 1.5661 1.5661 1.5661 1.5661 3.5569 3.5569 3.5569 3.5569 3.7765 3.7765 3.7765 3.7765 6.0033 6.0033 6.0033 6.0033 6.2835 6.2835 6.2835 6.2835 7.5358 7.5358 7.5358 7.5358 11.2276 11.2276 11.2276 11.2276 12.3922 12.3922 12.3922 12.3922 k = 0.5000 0.5000 0.1887 ( 4532 PWs) bands (ev): -3.8320 -3.8320 -3.8320 -3.8320 1.5661 1.5661 1.5661 1.5661 3.5562 3.5562 3.5562 3.5562 3.7650 3.7650 3.7650 3.7650 6.0084 6.0084 6.0084 6.0084 6.3102 6.3102 6.3102 6.3102 7.5349 7.5349 7.5349 7.5349 11.1767 11.1767 11.1767 11.1767 12.3921 12.3921 12.3921 12.3921 k = 0.5000 0.5000 0.2005 ( 4532 PWs) bands (ev): -3.8318 -3.8318 -3.8318 -3.8318 1.5661 1.5661 1.5661 1.5661 3.5557 3.5557 3.5557 3.5557 3.7567 3.7567 3.7567 3.7567 6.0117 6.0117 6.0117 6.0117 6.3303 6.3303 6.3303 6.3303 7.5343 7.5343 7.5343 7.5343 11.1395 11.1395 11.1395 11.1395 12.3921 12.3921 12.3921 12.3921 k = 0.5000 0.5000 0.2122 ( 4540 PWs) bands (ev): -3.8318 -3.8318 -3.8318 -3.8318 1.5662 1.5662 1.5662 1.5662 3.5554 3.5554 3.5554 3.5554 3.7517 3.7517 3.7517 3.7517 6.0135 6.0135 6.0135 6.0135 6.3428 6.3428 6.3428 6.3428 7.5339 7.5339 7.5339 7.5339 11.1169 11.1169 11.1169 11.1169 12.3920 12.3920 12.3920 12.3920 k = 0.5000 0.5000 0.2240 ( 4544 PWs) bands (ev): -3.8317 -3.8317 -3.8317 -3.8317 1.5662 1.5662 1.5662 1.5662 3.5553 3.5553 3.5553 3.5553 3.7501 3.7501 3.7501 3.7501 6.0141 6.0141 6.0141 6.0141 6.3471 6.3471 6.3471 6.3471 7.5337 7.5337 7.5337 7.5337 11.1093 11.1093 11.1093 11.1093 12.3920 12.3920 12.3920 12.3920 Writing output data file ZrGeSe.save init_run : 0.08s CPU 0.19s WALL ( 1 calls) electrons : 133.56s CPU 136.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 133.56s CPU 136.17s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 358 calls) cegterg : 123.62s CPU 125.67s WALL ( 845 calls) Called by sum_band: Called by *egterg: h_psi : 57.03s CPU 58.55s WALL ( 14724 calls) s_psi : 1.89s CPU 1.96s WALL ( 14724 calls) g_psi : 0.29s CPU 0.28s WALL ( 13521 calls) cdiaghg : 56.77s CPU 57.19s WALL ( 13879 calls) cegterg:over : 5.12s CPU 5.26s WALL ( 13521 calls) cegterg:upda : 4.52s CPU 4.59s WALL ( 13521 calls) cegterg:last : 2.52s CPU 2.56s WALL ( 1970 calls) cdiaghg:chol : 3.20s CPU 3.08s WALL ( 13879 calls) cdiaghg:inve : 1.32s CPU 1.49s WALL ( 13879 calls) cdiaghg:para : 3.25s CPU 3.36s WALL ( 27758 calls) Called by h_psi: h_psi:vloc : 49.94s CPU 51.47s WALL ( 14724 calls) h_psi:vnl : 6.88s CPU 6.85s WALL ( 14724 calls) add_vuspsi : 2.66s CPU 2.73s WALL ( 14724 calls) General routines calbec : 4.18s CPU 4.08s WALL ( 14724 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 47.14s CPU 48.62s WALL ( 885696 calls) davcio : 0.13s CPU 0.19s WALL ( 716 calls) Parallel routines fft_scatter : 25.68s CPU 26.76s WALL ( 885711 calls) PWSCF : 2m26.02s CPU 2m37.10s WALL This run was terminated on: 18:55:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=