Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:44 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: ./NaLi2N.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 37 37 10 1405 1405 212 Max 38 38 11 1410 1410 219 Sum 1357 1357 379 50637 50637 7717 bravais-lattice index = 14 lattice parameter (alat) = 6.8975 a.u. unit-cell volume = 358.1547 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.897500 celldm(2)= 1.000000 celldm(3)= 1.260274 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.260274 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.793478 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 388 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 2) = ( 0.0100000 0.0057735 -0.0000000), wk = 0.0025773 k( 3) = ( 0.0200000 0.0115470 -0.0000000), wk = 0.0025773 k( 4) = ( 0.0300000 0.0173205 -0.0000000), wk = 0.0025773 k( 5) = ( 0.0400000 0.0230940 -0.0000000), wk = 0.0025773 k( 6) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0025773 k( 7) = ( 0.0600000 0.0346410 -0.0000000), wk = 0.0025773 k( 8) = ( 0.0700000 0.0404145 -0.0000000), wk = 0.0025773 k( 9) = ( 0.0800000 0.0461880 -0.0000000), wk = 0.0025773 k( 10) = ( 0.0900000 0.0519615 -0.0000000), wk = 0.0025773 k( 11) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0025773 k( 12) = ( 0.1100000 0.0635085 -0.0000000), wk = 0.0025773 k( 13) = ( 0.1200000 0.0692820 -0.0000000), wk = 0.0025773 k( 14) = ( 0.1300000 0.0750555 -0.0000000), wk = 0.0025773 k( 15) = ( 0.1400000 0.0808290 -0.0000000), wk = 0.0025773 k( 16) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0025773 k( 17) = ( 0.1600000 0.0923760 -0.0000000), wk = 0.0025773 k( 18) = ( 0.1700000 0.0981495 -0.0000000), wk = 0.0025773 k( 19) = ( 0.1800000 0.1039230 -0.0000000), wk = 0.0025773 k( 20) = ( 0.1900000 0.1096966 -0.0000000), wk = 0.0025773 k( 21) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0025773 k( 22) = ( 0.2100000 0.1212436 -0.0000000), wk = 0.0025773 k( 23) = ( 0.2200000 0.1270171 -0.0000000), wk = 0.0025773 k( 24) = ( 0.2300000 0.1327906 -0.0000000), wk = 0.0025773 k( 25) = ( 0.2400000 0.1385641 -0.0000000), wk = 0.0025773 k( 26) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0025773 k( 27) = ( 0.2600000 0.1501111 -0.0000000), wk = 0.0025773 k( 28) = ( 0.2700000 0.1558846 -0.0000000), wk = 0.0025773 k( 29) = ( 0.2800000 0.1616581 -0.0000000), wk = 0.0025773 k( 30) = ( 0.2900000 0.1674316 -0.0000000), wk = 0.0025773 k( 31) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0025773 k( 32) = ( 0.3100000 0.1789786 -0.0000000), wk = 0.0025773 k( 33) = ( 0.3200000 0.1847521 -0.0000000), wk = 0.0025773 k( 34) = ( 0.3300000 0.1905256 -0.0000000), wk = 0.0025773 k( 35) = ( 0.3400000 0.1962991 -0.0000000), wk = 0.0025773 k( 36) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0025773 k( 37) = ( 0.3600000 0.2078461 -0.0000000), wk = 0.0025773 k( 38) = ( 0.3700000 0.2136196 -0.0000000), wk = 0.0025773 k( 39) = ( 0.3800000 0.2193931 -0.0000000), wk = 0.0025773 k( 40) = ( 0.3900000 0.2251666 -0.0000000), wk = 0.0025773 k( 41) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0025773 k( 42) = ( 0.4100000 0.2367136 -0.0000000), wk = 0.0025773 k( 43) = ( 0.4200000 0.2424871 -0.0000000), wk = 0.0025773 k( 44) = ( 0.4300000 0.2482606 -0.0000000), wk = 0.0025773 k( 45) = ( 0.4400000 0.2540341 -0.0000000), wk = 0.0025773 k( 46) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0025773 k( 47) = ( 0.4600000 0.2655811 -0.0000000), wk = 0.0025773 k( 48) = ( 0.4700000 0.2713546 -0.0000000), wk = 0.0025773 k( 49) = ( 0.4800000 0.2771281 -0.0000000), wk = 0.0025773 k( 50) = ( 0.4900000 0.2829016 -0.0000000), wk = 0.0025773 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025773 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025773 k( 53) = ( 0.4942529 0.2986294 -0.0000000), wk = 0.0025773 k( 54) = ( 0.4885058 0.3085838 -0.0000000), wk = 0.0025773 k( 55) = ( 0.4827586 0.3185381 -0.0000000), wk = 0.0025773 k( 56) = ( 0.4770115 0.3284924 -0.0000000), wk = 0.0025773 k( 57) = ( 0.4712644 0.3384467 -0.0000000), wk = 0.0025773 k( 58) = ( 0.4655172 0.3484010 -0.0000000), wk = 0.0025773 k( 59) = ( 0.4597701 0.3583553 -0.0000000), wk = 0.0025773 k( 60) = ( 0.4540230 0.3683097 -0.0000000), wk = 0.0025773 k( 61) = ( 0.4482759 0.3782640 -0.0000000), wk = 0.0025773 k( 62) = ( 0.4425287 0.3882183 -0.0000000), wk = 0.0025773 k( 63) = ( 0.4367816 0.3981726 -0.0000000), wk = 0.0025773 k( 64) = ( 0.4310345 0.4081269 -0.0000000), wk = 0.0025773 k( 65) = ( 0.4252874 0.4180812 -0.0000000), wk = 0.0025773 k( 66) = ( 0.4195402 0.4280355 -0.0000000), wk = 0.0025773 k( 67) = ( 0.4137931 0.4379899 -0.0000000), wk = 0.0025773 k( 68) = ( 0.4080460 0.4479442 -0.0000000), wk = 0.0025773 k( 69) = ( 0.4022988 0.4578985 -0.0000000), wk = 0.0025773 k( 70) = ( 0.3965517 0.4678528 -0.0000000), wk = 0.0025773 k( 71) = ( 0.3908046 0.4778071 -0.0000000), wk = 0.0025773 k( 72) = ( 0.3850575 0.4877614 -0.0000000), wk = 0.0025773 k( 73) = ( 0.3793103 0.4977157 -0.0000000), wk = 0.0025773 k( 74) = ( 0.3735632 0.5076701 -0.0000000), wk = 0.0025773 k( 75) = ( 0.3678161 0.5176244 -0.0000000), wk = 0.0025773 k( 76) = ( 0.3620690 0.5275787 -0.0000000), wk = 0.0025773 k( 77) = ( 0.3563218 0.5375330 -0.0000000), wk = 0.0025773 k( 78) = ( 0.3505747 0.5474873 -0.0000000), wk = 0.0025773 k( 79) = ( 0.3448276 0.5574416 -0.0000000), wk = 0.0025773 k( 80) = ( 0.3390805 0.5673960 -0.0000000), wk = 0.0025773 k( 81) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025773 k( 82) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025773 k( 83) = ( 0.3275862 0.5673960 -0.0000000), wk = 0.0025773 k( 84) = ( 0.3218391 0.5574416 -0.0000000), wk = 0.0025773 k( 85) = ( 0.3160920 0.5474873 -0.0000000), wk = 0.0025773 k( 86) = ( 0.3103448 0.5375330 -0.0000000), wk = 0.0025773 k( 87) = ( 0.3045977 0.5275787 -0.0000000), wk = 0.0025773 k( 88) = ( 0.2988506 0.5176244 -0.0000000), wk = 0.0025773 k( 89) = ( 0.2931034 0.5076701 -0.0000000), wk = 0.0025773 k( 90) = ( 0.2873563 0.4977157 -0.0000000), wk = 0.0025773 k( 91) = ( 0.2816092 0.4877614 -0.0000000), wk = 0.0025773 k( 92) = ( 0.2758621 0.4778071 -0.0000000), wk = 0.0025773 k( 93) = ( 0.2701149 0.4678528 -0.0000000), wk = 0.0025773 k( 94) = ( 0.2643678 0.4578985 -0.0000000), wk = 0.0025773 k( 95) = ( 0.2586207 0.4479442 -0.0000000), wk = 0.0025773 k( 96) = ( 0.2528736 0.4379899 -0.0000000), wk = 0.0025773 k( 97) = ( 0.2471264 0.4280355 -0.0000000), wk = 0.0025773 k( 98) = ( 0.2413793 0.4180812 -0.0000000), wk = 0.0025773 k( 99) = ( 0.2356322 0.4081269 -0.0000000), wk = 0.0025773 k( 100) = ( 0.2298851 0.3981726 -0.0000000), wk = 0.0025773 k( 101) = ( 0.2241379 0.3882183 -0.0000000), wk = 0.0025773 k( 102) = ( 0.2183908 0.3782640 -0.0000000), wk = 0.0025773 k( 103) = ( 0.2126437 0.3683097 -0.0000000), wk = 0.0025773 k( 104) = ( 0.2068966 0.3583553 -0.0000000), wk = 0.0025773 k( 105) = ( 0.2011494 0.3484010 -0.0000000), wk = 0.0025773 k( 106) = ( 0.1954023 0.3384467 -0.0000000), wk = 0.0025773 k( 107) = ( 0.1896552 0.3284924 -0.0000000), wk = 0.0025773 k( 108) = ( 0.1839080 0.3185381 -0.0000000), wk = 0.0025773 k( 109) = ( 0.1781609 0.3085838 -0.0000000), wk = 0.0025773 k( 110) = ( 0.1724138 0.2986294 -0.0000000), wk = 0.0025773 k( 111) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0025773 k( 112) = ( 0.1609195 0.2787208 -0.0000000), wk = 0.0025773 k( 113) = ( 0.1551724 0.2687665 -0.0000000), wk = 0.0025773 k( 114) = ( 0.1494253 0.2588122 -0.0000000), wk = 0.0025773 k( 115) = ( 0.1436782 0.2488579 -0.0000000), wk = 0.0025773 k( 116) = ( 0.1379310 0.2389036 -0.0000000), wk = 0.0025773 k( 117) = ( 0.1321839 0.2289492 -0.0000000), wk = 0.0025773 k( 118) = ( 0.1264368 0.2189949 -0.0000000), wk = 0.0025773 k( 119) = ( 0.1206897 0.2090406 -0.0000000), wk = 0.0025773 k( 120) = ( 0.1149425 0.1990863 -0.0000000), wk = 0.0025773 k( 121) = ( 0.1091954 0.1891320 -0.0000000), wk = 0.0025773 k( 122) = ( 0.1034483 0.1791777 -0.0000000), wk = 0.0025773 k( 123) = ( 0.0977012 0.1692234 -0.0000000), wk = 0.0025773 k( 124) = ( 0.0919540 0.1592690 -0.0000000), wk = 0.0025773 k( 125) = ( 0.0862069 0.1493147 -0.0000000), wk = 0.0025773 k( 126) = ( 0.0804598 0.1393604 -0.0000000), wk = 0.0025773 k( 127) = ( 0.0747126 0.1294061 -0.0000000), wk = 0.0025773 k( 128) = ( 0.0689655 0.1194518 -0.0000000), wk = 0.0025773 k( 129) = ( 0.0632184 0.1094975 -0.0000000), wk = 0.0025773 k( 130) = ( 0.0574713 0.0995431 -0.0000000), wk = 0.0025773 k( 131) = ( 0.0517241 0.0895888 -0.0000000), wk = 0.0025773 k( 132) = ( 0.0459770 0.0796345 -0.0000000), wk = 0.0025773 k( 133) = ( 0.0402299 0.0696802 -0.0000000), wk = 0.0025773 k( 134) = ( 0.0344828 0.0597259 -0.0000000), wk = 0.0025773 k( 135) = ( 0.0287356 0.0497716 -0.0000000), wk = 0.0025773 k( 136) = ( 0.0229885 0.0398173 -0.0000000), wk = 0.0025773 k( 137) = ( 0.0172414 0.0298629 -0.0000000), wk = 0.0025773 k( 138) = ( 0.0114942 0.0199086 -0.0000000), wk = 0.0025773 k( 139) = ( 0.0057471 0.0099543 -0.0000000), wk = 0.0025773 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 142) = ( 0.0000000 0.0000000 0.0113354), wk = 0.0025773 k( 143) = ( 0.0000000 0.0000000 0.0226708), wk = 0.0025773 k( 144) = ( 0.0000000 0.0000000 0.0340062), wk = 0.0025773 k( 145) = ( 0.0000000 0.0000000 0.0453416), wk = 0.0025773 k( 146) = ( 0.0000000 0.0000000 0.0566770), wk = 0.0025773 k( 147) = ( 0.0000000 0.0000000 0.0680124), wk = 0.0025773 k( 148) = ( 0.0000000 0.0000000 0.0793478), wk = 0.0025773 k( 149) = ( 0.0000000 0.0000000 0.0906832), wk = 0.0025773 k( 150) = ( 0.0000000 0.0000000 0.1020186), wk = 0.0025773 k( 151) = ( 0.0000000 0.0000000 0.1133540), wk = 0.0025773 k( 152) = ( 0.0000000 0.0000000 0.1246894), wk = 0.0025773 k( 153) = ( 0.0000000 0.0000000 0.1360248), wk = 0.0025773 k( 154) = ( 0.0000000 0.0000000 0.1473603), wk = 0.0025773 k( 155) = ( 0.0000000 0.0000000 0.1586957), wk = 0.0025773 k( 156) = ( 0.0000000 0.0000000 0.1700311), wk = 0.0025773 k( 157) = ( 0.0000000 0.0000000 0.1813665), wk = 0.0025773 k( 158) = ( 0.0000000 0.0000000 0.1927019), wk = 0.0025773 k( 159) = ( 0.0000000 0.0000000 0.2040373), wk = 0.0025773 k( 160) = ( 0.0000000 0.0000000 0.2153727), wk = 0.0025773 k( 161) = ( 0.0000000 0.0000000 0.2267081), wk = 0.0025773 k( 162) = ( 0.0000000 0.0000000 0.2380435), wk = 0.0025773 k( 163) = ( 0.0000000 0.0000000 0.2493789), wk = 0.0025773 k( 164) = ( 0.0000000 0.0000000 0.2607143), wk = 0.0025773 k( 165) = ( 0.0000000 0.0000000 0.2720497), wk = 0.0025773 k( 166) = ( 0.0000000 0.0000000 0.2833851), wk = 0.0025773 k( 167) = ( 0.0000000 0.0000000 0.2947205), wk = 0.0025773 k( 168) = ( 0.0000000 0.0000000 0.3060559), wk = 0.0025773 k( 169) = ( 0.0000000 0.0000000 0.3173913), wk = 0.0025773 k( 170) = ( 0.0000000 0.0000000 0.3287267), wk = 0.0025773 k( 171) = ( 0.0000000 0.0000000 0.3400621), wk = 0.0025773 k( 172) = ( 0.0000000 0.0000000 0.3513975), wk = 0.0025773 k( 173) = ( 0.0000000 0.0000000 0.3627329), wk = 0.0025773 k( 174) = ( 0.0000000 0.0000000 0.3740683), wk = 0.0025773 k( 175) = ( 0.0000000 0.0000000 0.3854037), wk = 0.0025773 k( 176) = ( 0.0000000 0.0000000 0.3967391), wk = 0.0025773 k( 177) = ( 0.0000000 0.0000000 0.3967391), wk = 0.0025773 k( 178) = ( 0.0100000 0.0057735 0.3967391), wk = 0.0025773 k( 179) = ( 0.0200000 0.0115470 0.3967391), wk = 0.0025773 k( 180) = ( 0.0300000 0.0173205 0.3967391), wk = 0.0025773 k( 181) = ( 0.0400000 0.0230940 0.3967391), wk = 0.0025773 k( 182) = ( 0.0500000 0.0288675 0.3967391), wk = 0.0025773 k( 183) = ( 0.0600000 0.0346410 0.3967391), wk = 0.0025773 k( 184) = ( 0.0700000 0.0404145 0.3967391), wk = 0.0025773 k( 185) = ( 0.0800000 0.0461880 0.3967391), wk = 0.0025773 k( 186) = ( 0.0900000 0.0519615 0.3967391), wk = 0.0025773 k( 187) = ( 0.1000000 0.0577350 0.3967391), wk = 0.0025773 k( 188) = ( 0.1100000 0.0635085 0.3967391), wk = 0.0025773 k( 189) = ( 0.1200000 0.0692820 0.3967391), wk = 0.0025773 k( 190) = ( 0.1300000 0.0750555 0.3967391), wk = 0.0025773 k( 191) = ( 0.1400000 0.0808290 0.3967391), wk = 0.0025773 k( 192) = ( 0.1500000 0.0866025 0.3967391), wk = 0.0025773 k( 193) = ( 0.1600000 0.0923760 0.3967391), wk = 0.0025773 k( 194) = ( 0.1700000 0.0981495 0.3967391), wk = 0.0025773 k( 195) = ( 0.1800000 0.1039230 0.3967391), wk = 0.0025773 k( 196) = ( 0.1900000 0.1096966 0.3967391), wk = 0.0025773 k( 197) = ( 0.2000000 0.1154701 0.3967391), wk = 0.0025773 k( 198) = ( 0.2100000 0.1212436 0.3967391), wk = 0.0025773 k( 199) = ( 0.2200000 0.1270171 0.3967391), wk = 0.0025773 k( 200) = ( 0.2300000 0.1327906 0.3967391), wk = 0.0025773 k( 201) = ( 0.2400000 0.1385641 0.3967391), wk = 0.0025773 k( 202) = ( 0.2500000 0.1443376 0.3967391), wk = 0.0025773 k( 203) = ( 0.2600000 0.1501111 0.3967391), wk = 0.0025773 k( 204) = ( 0.2700000 0.1558846 0.3967391), wk = 0.0025773 k( 205) = ( 0.2800000 0.1616581 0.3967391), wk = 0.0025773 k( 206) = ( 0.2900000 0.1674316 0.3967391), wk = 0.0025773 k( 207) = ( 0.3000000 0.1732051 0.3967391), wk = 0.0025773 k( 208) = ( 0.3100000 0.1789786 0.3967391), wk = 0.0025773 k( 209) = ( 0.3200000 0.1847521 0.3967391), wk = 0.0025773 k( 210) = ( 0.3300000 0.1905256 0.3967391), wk = 0.0025773 k( 211) = ( 0.3400000 0.1962991 0.3967391), wk = 0.0025773 k( 212) = ( 0.3500000 0.2020726 0.3967391), wk = 0.0025773 k( 213) = ( 0.3600000 0.2078461 0.3967391), wk = 0.0025773 k( 214) = ( 0.3700000 0.2136196 0.3967391), wk = 0.0025773 k( 215) = ( 0.3800000 0.2193931 0.3967391), wk = 0.0025773 k( 216) = ( 0.3900000 0.2251666 0.3967391), wk = 0.0025773 k( 217) = ( 0.4000000 0.2309401 0.3967391), wk = 0.0025773 k( 218) = ( 0.4100000 0.2367136 0.3967391), wk = 0.0025773 k( 219) = ( 0.4200000 0.2424871 0.3967391), wk = 0.0025773 k( 220) = ( 0.4300000 0.2482606 0.3967391), wk = 0.0025773 k( 221) = ( 0.4400000 0.2540341 0.3967391), wk = 0.0025773 k( 222) = ( 0.4500000 0.2598076 0.3967391), wk = 0.0025773 k( 223) = ( 0.4600000 0.2655811 0.3967391), wk = 0.0025773 k( 224) = ( 0.4700000 0.2713546 0.3967391), wk = 0.0025773 k( 225) = ( 0.4800000 0.2771281 0.3967391), wk = 0.0025773 k( 226) = ( 0.4900000 0.2829016 0.3967391), wk = 0.0025773 k( 227) = ( 0.5000000 0.2886751 0.3967391), wk = 0.0025773 k( 228) = ( 0.5000000 0.2886751 0.3967391), wk = 0.0025773 k( 229) = ( 0.4942529 0.2986294 0.3967391), wk = 0.0025773 k( 230) = ( 0.4885058 0.3085838 0.3967391), wk = 0.0025773 k( 231) = ( 0.4827586 0.3185381 0.3967391), wk = 0.0025773 k( 232) = ( 0.4770115 0.3284924 0.3967391), wk = 0.0025773 k( 233) = ( 0.4712644 0.3384467 0.3967391), wk = 0.0025773 k( 234) = ( 0.4655172 0.3484010 0.3967391), wk = 0.0025773 k( 235) = ( 0.4597701 0.3583553 0.3967391), wk = 0.0025773 k( 236) = ( 0.4540230 0.3683097 0.3967391), wk = 0.0025773 k( 237) = ( 0.4482759 0.3782640 0.3967391), wk = 0.0025773 k( 238) = ( 0.4425287 0.3882183 0.3967391), wk = 0.0025773 k( 239) = ( 0.4367816 0.3981726 0.3967391), wk = 0.0025773 k( 240) = ( 0.4310345 0.4081269 0.3967391), wk = 0.0025773 k( 241) = ( 0.4252874 0.4180812 0.3967391), wk = 0.0025773 k( 242) = ( 0.4195402 0.4280355 0.3967391), wk = 0.0025773 k( 243) = ( 0.4137931 0.4379899 0.3967391), wk = 0.0025773 k( 244) = ( 0.4080460 0.4479442 0.3967391), wk = 0.0025773 k( 245) = ( 0.4022988 0.4578985 0.3967391), wk = 0.0025773 k( 246) = ( 0.3965517 0.4678528 0.3967391), wk = 0.0025773 k( 247) = ( 0.3908046 0.4778071 0.3967391), wk = 0.0025773 k( 248) = ( 0.3850575 0.4877614 0.3967391), wk = 0.0025773 k( 249) = ( 0.3793103 0.4977157 0.3967391), wk = 0.0025773 k( 250) = ( 0.3735632 0.5076701 0.3967391), wk = 0.0025773 k( 251) = ( 0.3678161 0.5176244 0.3967391), wk = 0.0025773 k( 252) = ( 0.3620690 0.5275787 0.3967391), wk = 0.0025773 k( 253) = ( 0.3563218 0.5375330 0.3967391), wk = 0.0025773 k( 254) = ( 0.3505747 0.5474873 0.3967391), wk = 0.0025773 k( 255) = ( 0.3448276 0.5574416 0.3967391), wk = 0.0025773 k( 256) = ( 0.3390805 0.5673960 0.3967391), wk = 0.0025773 k( 257) = ( 0.3333333 0.5773503 0.3967391), wk = 0.0025773 k( 258) = ( 0.3333333 0.5773503 0.3967391), wk = 0.0025773 k( 259) = ( 0.3275862 0.5673960 0.3967391), wk = 0.0025773 k( 260) = ( 0.3218391 0.5574416 0.3967391), wk = 0.0025773 k( 261) = ( 0.3160920 0.5474873 0.3967391), wk = 0.0025773 k( 262) = ( 0.3103448 0.5375330 0.3967391), wk = 0.0025773 k( 263) = ( 0.3045977 0.5275787 0.3967391), wk = 0.0025773 k( 264) = ( 0.2988506 0.5176244 0.3967391), wk = 0.0025773 k( 265) = ( 0.2931034 0.5076701 0.3967391), wk = 0.0025773 k( 266) = ( 0.2873563 0.4977157 0.3967391), wk = 0.0025773 k( 267) = ( 0.2816092 0.4877614 0.3967391), wk = 0.0025773 k( 268) = ( 0.2758621 0.4778071 0.3967391), wk = 0.0025773 k( 269) = ( 0.2701149 0.4678528 0.3967391), wk = 0.0025773 k( 270) = ( 0.2643678 0.4578985 0.3967391), wk = 0.0025773 k( 271) = ( 0.2586207 0.4479442 0.3967391), wk = 0.0025773 k( 272) = ( 0.2528736 0.4379899 0.3967391), wk = 0.0025773 k( 273) = ( 0.2471264 0.4280355 0.3967391), wk = 0.0025773 k( 274) = ( 0.2413793 0.4180812 0.3967391), wk = 0.0025773 k( 275) = ( 0.2356322 0.4081269 0.3967391), wk = 0.0025773 k( 276) = ( 0.2298851 0.3981726 0.3967391), wk = 0.0025773 k( 277) = ( 0.2241379 0.3882183 0.3967391), wk = 0.0025773 k( 278) = ( 0.2183908 0.3782640 0.3967391), wk = 0.0025773 k( 279) = ( 0.2126437 0.3683097 0.3967391), wk = 0.0025773 k( 280) = ( 0.2068966 0.3583553 0.3967391), wk = 0.0025773 k( 281) = ( 0.2011494 0.3484010 0.3967391), wk = 0.0025773 k( 282) = ( 0.1954023 0.3384467 0.3967391), wk = 0.0025773 k( 283) = ( 0.1896552 0.3284924 0.3967391), wk = 0.0025773 k( 284) = ( 0.1839080 0.3185381 0.3967391), wk = 0.0025773 k( 285) = ( 0.1781609 0.3085838 0.3967391), wk = 0.0025773 k( 286) = ( 0.1724138 0.2986294 0.3967391), wk = 0.0025773 k( 287) = ( 0.1666667 0.2886751 0.3967391), wk = 0.0025773 k( 288) = ( 0.1609195 0.2787208 0.3967391), wk = 0.0025773 k( 289) = ( 0.1551724 0.2687665 0.3967391), wk = 0.0025773 k( 290) = ( 0.1494253 0.2588122 0.3967391), wk = 0.0025773 k( 291) = ( 0.1436782 0.2488579 0.3967391), wk = 0.0025773 k( 292) = ( 0.1379310 0.2389036 0.3967391), wk = 0.0025773 k( 293) = ( 0.1321839 0.2289492 0.3967391), wk = 0.0025773 k( 294) = ( 0.1264368 0.2189949 0.3967391), wk = 0.0025773 k( 295) = ( 0.1206897 0.2090406 0.3967391), wk = 0.0025773 k( 296) = ( 0.1149425 0.1990863 0.3967391), wk = 0.0025773 k( 297) = ( 0.1091954 0.1891320 0.3967391), wk = 0.0025773 k( 298) = ( 0.1034483 0.1791777 0.3967391), wk = 0.0025773 k( 299) = ( 0.0977012 0.1692234 0.3967391), wk = 0.0025773 k( 300) = ( 0.0919540 0.1592690 0.3967391), wk = 0.0025773 k( 301) = ( 0.0862069 0.1493147 0.3967391), wk = 0.0025773 k( 302) = ( 0.0804598 0.1393604 0.3967391), wk = 0.0025773 k( 303) = ( 0.0747126 0.1294061 0.3967391), wk = 0.0025773 k( 304) = ( 0.0689655 0.1194518 0.3967391), wk = 0.0025773 k( 305) = ( 0.0632184 0.1094975 0.3967391), wk = 0.0025773 k( 306) = ( 0.0574713 0.0995431 0.3967391), wk = 0.0025773 k( 307) = ( 0.0517241 0.0895888 0.3967391), wk = 0.0025773 k( 308) = ( 0.0459770 0.0796345 0.3967391), wk = 0.0025773 k( 309) = ( 0.0402299 0.0696802 0.3967391), wk = 0.0025773 k( 310) = ( 0.0344828 0.0597259 0.3967391), wk = 0.0025773 k( 311) = ( 0.0287356 0.0497716 0.3967391), wk = 0.0025773 k( 312) = ( 0.0229885 0.0398173 0.3967391), wk = 0.0025773 k( 313) = ( 0.0172414 0.0298629 0.3967391), wk = 0.0025773 k( 314) = ( 0.0114942 0.0199086 0.3967391), wk = 0.0025773 k( 315) = ( 0.0057471 0.0099543 0.3967391), wk = 0.0025773 k( 316) = ( 0.0000000 0.0000000 0.3967391), wk = 0.0025773 k( 317) = ( 0.5000000 0.2886751 0.3967391), wk = 0.0025773 k( 318) = ( 0.5000000 0.2886751 0.3854037), wk = 0.0025773 k( 319) = ( 0.5000000 0.2886751 0.3740683), wk = 0.0025773 k( 320) = ( 0.5000000 0.2886751 0.3627329), wk = 0.0025773 k( 321) = ( 0.5000000 0.2886751 0.3513975), wk = 0.0025773 k( 322) = ( 0.5000000 0.2886751 0.3400621), wk = 0.0025773 k( 323) = ( 0.5000000 0.2886751 0.3287267), wk = 0.0025773 k( 324) = ( 0.5000000 0.2886751 0.3173913), wk = 0.0025773 k( 325) = ( 0.5000000 0.2886751 0.3060559), wk = 0.0025773 k( 326) = ( 0.5000000 0.2886751 0.2947205), wk = 0.0025773 k( 327) = ( 0.5000000 0.2886751 0.2833851), wk = 0.0025773 k( 328) = ( 0.5000000 0.2886751 0.2720497), wk = 0.0025773 k( 329) = ( 0.5000000 0.2886751 0.2607143), wk = 0.0025773 k( 330) = ( 0.5000000 0.2886751 0.2493789), wk = 0.0025773 k( 331) = ( 0.5000000 0.2886751 0.2380435), wk = 0.0025773 k( 332) = ( 0.5000000 0.2886751 0.2267081), wk = 0.0025773 k( 333) = ( 0.5000000 0.2886751 0.2153727), wk = 0.0025773 k( 334) = ( 0.5000000 0.2886751 0.2040373), wk = 0.0025773 k( 335) = ( 0.5000000 0.2886751 0.1927019), wk = 0.0025773 k( 336) = ( 0.5000000 0.2886751 0.1813665), wk = 0.0025773 k( 337) = ( 0.5000000 0.2886751 0.1700311), wk = 0.0025773 k( 338) = ( 0.5000000 0.2886751 0.1586957), wk = 0.0025773 k( 339) = ( 0.5000000 0.2886751 0.1473603), wk = 0.0025773 k( 340) = ( 0.5000000 0.2886751 0.1360248), wk = 0.0025773 k( 341) = ( 0.5000000 0.2886751 0.1246894), wk = 0.0025773 k( 342) = ( 0.5000000 0.2886751 0.1133540), wk = 0.0025773 k( 343) = ( 0.5000000 0.2886751 0.1020186), wk = 0.0025773 k( 344) = ( 0.5000000 0.2886751 0.0906832), wk = 0.0025773 k( 345) = ( 0.5000000 0.2886751 0.0793478), wk = 0.0025773 k( 346) = ( 0.5000000 0.2886751 0.0680124), wk = 0.0025773 k( 347) = ( 0.5000000 0.2886751 0.0566770), wk = 0.0025773 k( 348) = ( 0.5000000 0.2886751 0.0453416), wk = 0.0025773 k( 349) = ( 0.5000000 0.2886751 0.0340062), wk = 0.0025773 k( 350) = ( 0.5000000 0.2886751 0.0226708), wk = 0.0025773 k( 351) = ( 0.5000000 0.2886751 0.0113354), wk = 0.0025773 k( 352) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025773 k( 353) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025773 k( 354) = ( 0.3333333 0.5773503 0.0113354), wk = 0.0025773 k( 355) = ( 0.3333333 0.5773503 0.0226708), wk = 0.0025773 k( 356) = ( 0.3333333 0.5773503 0.0340062), wk = 0.0025773 k( 357) = ( 0.3333333 0.5773503 0.0453416), wk = 0.0025773 k( 358) = ( 0.3333333 0.5773503 0.0566770), wk = 0.0025773 k( 359) = ( 0.3333333 0.5773503 0.0680124), wk = 0.0025773 k( 360) = ( 0.3333333 0.5773503 0.0793478), wk = 0.0025773 k( 361) = ( 0.3333333 0.5773503 0.0906832), wk = 0.0025773 k( 362) = ( 0.3333333 0.5773503 0.1020186), wk = 0.0025773 k( 363) = ( 0.3333333 0.5773503 0.1133540), wk = 0.0025773 k( 364) = ( 0.3333333 0.5773503 0.1246894), wk = 0.0025773 k( 365) = ( 0.3333333 0.5773503 0.1360248), wk = 0.0025773 k( 366) = ( 0.3333333 0.5773503 0.1473603), wk = 0.0025773 k( 367) = ( 0.3333333 0.5773503 0.1586957), wk = 0.0025773 k( 368) = ( 0.3333333 0.5773503 0.1700311), wk = 0.0025773 k( 369) = ( 0.3333333 0.5773503 0.1813665), wk = 0.0025773 k( 370) = ( 0.3333333 0.5773503 0.1927019), wk = 0.0025773 k( 371) = ( 0.3333333 0.5773503 0.2040373), wk = 0.0025773 k( 372) = ( 0.3333333 0.5773503 0.2153727), wk = 0.0025773 k( 373) = ( 0.3333333 0.5773503 0.2267081), wk = 0.0025773 k( 374) = ( 0.3333333 0.5773503 0.2380435), wk = 0.0025773 k( 375) = ( 0.3333333 0.5773503 0.2493789), wk = 0.0025773 k( 376) = ( 0.3333333 0.5773503 0.2607143), wk = 0.0025773 k( 377) = ( 0.3333333 0.5773503 0.2720497), wk = 0.0025773 k( 378) = ( 0.3333333 0.5773503 0.2833851), wk = 0.0025773 k( 379) = ( 0.3333333 0.5773503 0.2947205), wk = 0.0025773 k( 380) = ( 0.3333333 0.5773503 0.3060559), wk = 0.0025773 k( 381) = ( 0.3333333 0.5773503 0.3173913), wk = 0.0025773 k( 382) = ( 0.3333333 0.5773503 0.3287267), wk = 0.0025773 k( 383) = ( 0.3333333 0.5773503 0.3400621), wk = 0.0025773 k( 384) = ( 0.3333333 0.5773503 0.3513975), wk = 0.0025773 k( 385) = ( 0.3333333 0.5773503 0.3627329), wk = 0.0025773 k( 386) = ( 0.3333333 0.5773503 0.3740683), wk = 0.0025773 k( 387) = ( 0.3333333 0.5773503 0.3854037), wk = 0.0025773 k( 388) = ( 0.3333333 0.5773503 0.3967391), wk = 0.0025773 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 2) = ( 0.0100000 0.0000000 0.0000000), wk = 0.0025773 k( 3) = ( 0.0200000 0.0000000 0.0000000), wk = 0.0025773 k( 4) = ( 0.0300000 0.0000000 0.0000000), wk = 0.0025773 k( 5) = ( 0.0400000 0.0000000 0.0000000), wk = 0.0025773 k( 6) = ( 0.0500000 0.0000000 -0.0000000), wk = 0.0025773 k( 7) = ( 0.0600000 0.0000000 0.0000000), wk = 0.0025773 k( 8) = ( 0.0700000 0.0000000 -0.0000000), wk = 0.0025773 k( 9) = ( 0.0800000 0.0000000 0.0000000), wk = 0.0025773 k( 10) = ( 0.0900000 0.0000000 0.0000000), wk = 0.0025773 k( 11) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0025773 k( 12) = ( 0.1100000 0.0000000 0.0000000), wk = 0.0025773 k( 13) = ( 0.1200000 0.0000000 0.0000000), wk = 0.0025773 k( 14) = ( 0.1300000 0.0000000 -0.0000000), wk = 0.0025773 k( 15) = ( 0.1400000 0.0000000 -0.0000000), wk = 0.0025773 k( 16) = ( 0.1500000 0.0000000 -0.0000000), wk = 0.0025773 k( 17) = ( 0.1600000 0.0000000 0.0000000), wk = 0.0025773 k( 18) = ( 0.1700000 0.0000000 0.0000000), wk = 0.0025773 k( 19) = ( 0.1800000 0.0000000 0.0000000), wk = 0.0025773 k( 20) = ( 0.1900000 0.0000000 -0.0000000), wk = 0.0025773 k( 21) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0025773 k( 22) = ( 0.2100000 0.0000000 -0.0000000), wk = 0.0025773 k( 23) = ( 0.2200000 0.0000000 0.0000000), wk = 0.0025773 k( 24) = ( 0.2300000 0.0000000 0.0000000), wk = 0.0025773 k( 25) = ( 0.2400000 0.0000000 0.0000000), wk = 0.0025773 k( 26) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0025773 k( 27) = ( 0.2600000 0.0000000 -0.0000000), wk = 0.0025773 k( 28) = ( 0.2700000 0.0000000 0.0000000), wk = 0.0025773 k( 29) = ( 0.2800000 0.0000000 -0.0000000), wk = 0.0025773 k( 30) = ( 0.2900000 0.0000000 0.0000000), wk = 0.0025773 k( 31) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0025773 k( 32) = ( 0.3100000 0.0000000 -0.0000000), wk = 0.0025773 k( 33) = ( 0.3200000 0.0000000 0.0000000), wk = 0.0025773 k( 34) = ( 0.3300000 0.0000000 -0.0000000), wk = 0.0025773 k( 35) = ( 0.3400000 0.0000000 0.0000000), wk = 0.0025773 k( 36) = ( 0.3500000 0.0000000 -0.0000000), wk = 0.0025773 k( 37) = ( 0.3600000 0.0000000 0.0000000), wk = 0.0025773 k( 38) = ( 0.3700000 0.0000000 -0.0000000), wk = 0.0025773 k( 39) = ( 0.3800000 0.0000000 -0.0000000), wk = 0.0025773 k( 40) = ( 0.3900000 0.0000000 0.0000000), wk = 0.0025773 k( 41) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0025773 k( 42) = ( 0.4100000 0.0000000 0.0000000), wk = 0.0025773 k( 43) = ( 0.4200000 0.0000000 -0.0000000), wk = 0.0025773 k( 44) = ( 0.4300000 0.0000000 0.0000000), wk = 0.0025773 k( 45) = ( 0.4400000 0.0000000 0.0000000), wk = 0.0025773 k( 46) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0025773 k( 47) = ( 0.4600000 0.0000000 0.0000000), wk = 0.0025773 k( 48) = ( 0.4700000 -0.0000000 -0.0000000), wk = 0.0025773 k( 49) = ( 0.4800000 0.0000000 0.0000000), wk = 0.0025773 k( 50) = ( 0.4900000 0.0000000 0.0000000), wk = 0.0025773 k( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025773 k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025773 k( 53) = ( 0.4942529 0.0114943 0.0000000), wk = 0.0025773 k( 54) = ( 0.4885058 0.0229885 0.0000000), wk = 0.0025773 k( 55) = ( 0.4827586 0.0344828 0.0000000), wk = 0.0025773 k( 56) = ( 0.4770115 0.0459770 0.0000000), wk = 0.0025773 k( 57) = ( 0.4712644 0.0574713 0.0000000), wk = 0.0025773 k( 58) = ( 0.4655172 0.0689655 -0.0000000), wk = 0.0025773 k( 59) = ( 0.4597701 0.0804598 0.0000000), wk = 0.0025773 k( 60) = ( 0.4540230 0.0919540 0.0000000), wk = 0.0025773 k( 61) = ( 0.4482759 0.1034483 0.0000000), wk = 0.0025773 k( 62) = ( 0.4425287 0.1149425 0.0000000), wk = 0.0025773 k( 63) = ( 0.4367816 0.1264368 0.0000000), wk = 0.0025773 k( 64) = ( 0.4310345 0.1379310 0.0000000), wk = 0.0025773 k( 65) = ( 0.4252874 0.1494253 0.0000000), wk = 0.0025773 k( 66) = ( 0.4195402 0.1609195 -0.0000000), wk = 0.0025773 k( 67) = ( 0.4137931 0.1724138 0.0000000), wk = 0.0025773 k( 68) = ( 0.4080460 0.1839081 -0.0000000), wk = 0.0025773 k( 69) = ( 0.4022988 0.1954023 0.0000000), wk = 0.0025773 k( 70) = ( 0.3965517 0.2068966 -0.0000000), wk = 0.0025773 k( 71) = ( 0.3908046 0.2183908 0.0000000), wk = 0.0025773 k( 72) = ( 0.3850575 0.2298851 0.0000000), wk = 0.0025773 k( 73) = ( 0.3793103 0.2413793 0.0000000), wk = 0.0025773 k( 74) = ( 0.3735632 0.2528736 0.0000000), wk = 0.0025773 k( 75) = ( 0.3678161 0.2643678 0.0000000), wk = 0.0025773 k( 76) = ( 0.3620690 0.2758621 0.0000000), wk = 0.0025773 k( 77) = ( 0.3563218 0.2873563 0.0000000), wk = 0.0025773 k( 78) = ( 0.3505747 0.2988506 0.0000000), wk = 0.0025773 k( 79) = ( 0.3448276 0.3103448 0.0000000), wk = 0.0025773 k( 80) = ( 0.3390805 0.3218391 0.0000000), wk = 0.0025773 k( 81) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0025773 k( 82) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0025773 k( 83) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0025773 k( 84) = ( 0.3218391 0.3218391 0.0000000), wk = 0.0025773 k( 85) = ( 0.3160920 0.3160920 0.0000000), wk = 0.0025773 k( 86) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0025773 k( 87) = ( 0.3045977 0.3045977 0.0000000), wk = 0.0025773 k( 88) = ( 0.2988506 0.2988506 -0.0000000), wk = 0.0025773 k( 89) = ( 0.2931034 0.2931035 0.0000000), wk = 0.0025773 k( 90) = ( 0.2873563 0.2873563 0.0000000), wk = 0.0025773 k( 91) = ( 0.2816092 0.2816092 -0.0000000), wk = 0.0025773 k( 92) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0025773 k( 93) = ( 0.2701149 0.2701149 0.0000000), wk = 0.0025773 k( 94) = ( 0.2643678 0.2643678 0.0000000), wk = 0.0025773 k( 95) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0025773 k( 96) = ( 0.2528736 0.2528736 0.0000000), wk = 0.0025773 k( 97) = ( 0.2471264 0.2471264 0.0000000), wk = 0.0025773 k( 98) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0025773 k( 99) = ( 0.2356322 0.2356322 0.0000000), wk = 0.0025773 k( 100) = ( 0.2298851 0.2298851 0.0000000), wk = 0.0025773 k( 101) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0025773 k( 102) = ( 0.2183908 0.2183908 -0.0000000), wk = 0.0025773 k( 103) = ( 0.2126437 0.2126437 0.0000000), wk = 0.0025773 k( 104) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0025773 k( 105) = ( 0.2011494 0.2011494 0.0000000), wk = 0.0025773 k( 106) = ( 0.1954023 0.1954023 0.0000000), wk = 0.0025773 k( 107) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0025773 k( 108) = ( 0.1839080 0.1839080 -0.0000000), wk = 0.0025773 k( 109) = ( 0.1781609 0.1781609 0.0000000), wk = 0.0025773 k( 110) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0025773 k( 111) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0025773 k( 112) = ( 0.1609195 0.1609195 0.0000000), wk = 0.0025773 k( 113) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0025773 k( 114) = ( 0.1494253 0.1494253 -0.0000000), wk = 0.0025773 k( 115) = ( 0.1436782 0.1436782 0.0000000), wk = 0.0025773 k( 116) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0025773 k( 117) = ( 0.1321839 0.1321839 0.0000000), wk = 0.0025773 k( 118) = ( 0.1264368 0.1264368 0.0000000), wk = 0.0025773 k( 119) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0025773 k( 120) = ( 0.1149425 0.1149425 0.0000000), wk = 0.0025773 k( 121) = ( 0.1091954 0.1091954 -0.0000000), wk = 0.0025773 k( 122) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0025773 k( 123) = ( 0.0977012 0.0977012 0.0000000), wk = 0.0025773 k( 124) = ( 0.0919540 0.0919540 0.0000000), wk = 0.0025773 k( 125) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0025773 k( 126) = ( 0.0804598 0.0804598 0.0000000), wk = 0.0025773 k( 127) = ( 0.0747126 0.0747126 0.0000000), wk = 0.0025773 k( 128) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0025773 k( 129) = ( 0.0632184 0.0632184 0.0000000), wk = 0.0025773 k( 130) = ( 0.0574713 0.0574713 0.0000000), wk = 0.0025773 k( 131) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0025773 k( 132) = ( 0.0459770 0.0459770 0.0000000), wk = 0.0025773 k( 133) = ( 0.0402299 0.0402299 -0.0000000), wk = 0.0025773 k( 134) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0025773 k( 135) = ( 0.0287356 0.0287356 0.0000000), wk = 0.0025773 k( 136) = ( 0.0229885 0.0229885 -0.0000000), wk = 0.0025773 k( 137) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0025773 k( 138) = ( 0.0114942 0.0114943 0.0000000), wk = 0.0025773 k( 139) = ( 0.0057471 0.0057471 0.0000000), wk = 0.0025773 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 142) = ( 0.0000000 0.0000000 0.0142857), wk = 0.0025773 k( 143) = ( 0.0000000 0.0000000 0.0285714), wk = 0.0025773 k( 144) = ( 0.0000000 0.0000000 0.0428571), wk = 0.0025773 k( 145) = ( 0.0000000 0.0000000 0.0571429), wk = 0.0025773 k( 146) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0025773 k( 147) = ( 0.0000000 0.0000000 0.0857143), wk = 0.0025773 k( 148) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0025773 k( 149) = ( 0.0000000 0.0000000 0.1142857), wk = 0.0025773 k( 150) = ( 0.0000000 0.0000000 0.1285714), wk = 0.0025773 k( 151) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0025773 k( 152) = ( 0.0000000 0.0000000 0.1571429), wk = 0.0025773 k( 153) = ( 0.0000000 0.0000000 0.1714286), wk = 0.0025773 k( 154) = ( 0.0000000 0.0000000 0.1857143), wk = 0.0025773 k( 155) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0025773 k( 156) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0025773 k( 157) = ( 0.0000000 0.0000000 0.2285714), wk = 0.0025773 k( 158) = ( 0.0000000 0.0000000 0.2428571), wk = 0.0025773 k( 159) = ( 0.0000000 0.0000000 0.2571429), wk = 0.0025773 k( 160) = ( 0.0000000 0.0000000 0.2714286), wk = 0.0025773 k( 161) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0025773 k( 162) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0025773 k( 163) = ( 0.0000000 0.0000000 0.3142857), wk = 0.0025773 k( 164) = ( 0.0000000 0.0000000 0.3285714), wk = 0.0025773 k( 165) = ( 0.0000000 0.0000000 0.3428571), wk = 0.0025773 k( 166) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0025773 k( 167) = ( 0.0000000 0.0000000 0.3714286), wk = 0.0025773 k( 168) = ( 0.0000000 0.0000000 0.3857143), wk = 0.0025773 k( 169) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0025773 k( 170) = ( 0.0000000 0.0000000 0.4142857), wk = 0.0025773 k( 171) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0025773 k( 172) = ( 0.0000000 0.0000000 0.4428571), wk = 0.0025773 k( 173) = ( 0.0000000 0.0000000 0.4571429), wk = 0.0025773 k( 174) = ( 0.0000000 0.0000000 0.4714286), wk = 0.0025773 k( 175) = ( 0.0000000 0.0000000 0.4857143), wk = 0.0025773 k( 176) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025773 k( 177) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025773 k( 178) = ( 0.0100000 0.0000000 0.5000000), wk = 0.0025773 k( 179) = ( 0.0200000 0.0000000 0.5000000), wk = 0.0025773 k( 180) = ( 0.0300000 0.0000000 0.5000000), wk = 0.0025773 k( 181) = ( 0.0400000 0.0000000 0.5000000), wk = 0.0025773 k( 182) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0025773 k( 183) = ( 0.0600000 0.0000000 0.5000000), wk = 0.0025773 k( 184) = ( 0.0700000 0.0000000 0.5000000), wk = 0.0025773 k( 185) = ( 0.0800000 0.0000000 0.5000000), wk = 0.0025773 k( 186) = ( 0.0900000 0.0000000 0.5000000), wk = 0.0025773 k( 187) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0025773 k( 188) = ( 0.1100000 0.0000000 0.5000000), wk = 0.0025773 k( 189) = ( 0.1200000 0.0000000 0.5000000), wk = 0.0025773 k( 190) = ( 0.1300000 0.0000000 0.5000000), wk = 0.0025773 k( 191) = ( 0.1400000 0.0000000 0.5000000), wk = 0.0025773 k( 192) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0025773 k( 193) = ( 0.1600000 0.0000000 0.5000000), wk = 0.0025773 k( 194) = ( 0.1700000 0.0000000 0.5000000), wk = 0.0025773 k( 195) = ( 0.1800000 0.0000000 0.5000000), wk = 0.0025773 k( 196) = ( 0.1900000 0.0000000 0.5000000), wk = 0.0025773 k( 197) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0025773 k( 198) = ( 0.2100000 0.0000000 0.5000000), wk = 0.0025773 k( 199) = ( 0.2200000 0.0000000 0.5000000), wk = 0.0025773 k( 200) = ( 0.2300000 0.0000000 0.5000000), wk = 0.0025773 k( 201) = ( 0.2400000 0.0000000 0.5000000), wk = 0.0025773 k( 202) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0025773 k( 203) = ( 0.2600000 0.0000000 0.5000000), wk = 0.0025773 k( 204) = ( 0.2700000 0.0000000 0.5000000), wk = 0.0025773 k( 205) = ( 0.2800000 0.0000000 0.5000000), wk = 0.0025773 k( 206) = ( 0.2900000 0.0000000 0.5000000), wk = 0.0025773 k( 207) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0025773 k( 208) = ( 0.3100000 0.0000000 0.5000000), wk = 0.0025773 k( 209) = ( 0.3200000 0.0000000 0.5000000), wk = 0.0025773 k( 210) = ( 0.3300000 0.0000000 0.5000000), wk = 0.0025773 k( 211) = ( 0.3400000 0.0000000 0.5000000), wk = 0.0025773 k( 212) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0025773 k( 213) = ( 0.3600000 0.0000000 0.5000000), wk = 0.0025773 k( 214) = ( 0.3700000 0.0000000 0.5000000), wk = 0.0025773 k( 215) = ( 0.3800000 0.0000000 0.5000000), wk = 0.0025773 k( 216) = ( 0.3900000 0.0000000 0.5000000), wk = 0.0025773 k( 217) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0025773 k( 218) = ( 0.4100000 0.0000000 0.5000000), wk = 0.0025773 k( 219) = ( 0.4200000 0.0000000 0.5000000), wk = 0.0025773 k( 220) = ( 0.4300000 0.0000000 0.5000000), wk = 0.0025773 k( 221) = ( 0.4400000 0.0000000 0.5000000), wk = 0.0025773 k( 222) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0025773 k( 223) = ( 0.4600000 0.0000000 0.5000000), wk = 0.0025773 k( 224) = ( 0.4700000 -0.0000000 0.5000000), wk = 0.0025773 k( 225) = ( 0.4800000 0.0000000 0.5000000), wk = 0.0025773 k( 226) = ( 0.4900000 0.0000000 0.5000000), wk = 0.0025773 k( 227) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025773 k( 228) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025773 k( 229) = ( 0.4942529 0.0114943 0.5000000), wk = 0.0025773 k( 230) = ( 0.4885058 0.0229885 0.5000000), wk = 0.0025773 k( 231) = ( 0.4827586 0.0344828 0.5000000), wk = 0.0025773 k( 232) = ( 0.4770115 0.0459770 0.5000000), wk = 0.0025773 k( 233) = ( 0.4712644 0.0574713 0.5000000), wk = 0.0025773 k( 234) = ( 0.4655172 0.0689655 0.5000000), wk = 0.0025773 k( 235) = ( 0.4597701 0.0804598 0.5000000), wk = 0.0025773 k( 236) = ( 0.4540230 0.0919540 0.5000000), wk = 0.0025773 k( 237) = ( 0.4482759 0.1034483 0.5000000), wk = 0.0025773 k( 238) = ( 0.4425287 0.1149425 0.5000000), wk = 0.0025773 k( 239) = ( 0.4367816 0.1264368 0.5000000), wk = 0.0025773 k( 240) = ( 0.4310345 0.1379310 0.5000000), wk = 0.0025773 k( 241) = ( 0.4252874 0.1494253 0.5000000), wk = 0.0025773 k( 242) = ( 0.4195402 0.1609195 0.5000000), wk = 0.0025773 k( 243) = ( 0.4137931 0.1724138 0.5000000), wk = 0.0025773 k( 244) = ( 0.4080460 0.1839081 0.5000000), wk = 0.0025773 k( 245) = ( 0.4022988 0.1954023 0.5000000), wk = 0.0025773 k( 246) = ( 0.3965517 0.2068966 0.5000000), wk = 0.0025773 k( 247) = ( 0.3908046 0.2183908 0.5000000), wk = 0.0025773 k( 248) = ( 0.3850575 0.2298851 0.5000000), wk = 0.0025773 k( 249) = ( 0.3793103 0.2413793 0.5000000), wk = 0.0025773 k( 250) = ( 0.3735632 0.2528736 0.5000000), wk = 0.0025773 k( 251) = ( 0.3678161 0.2643678 0.5000000), wk = 0.0025773 k( 252) = ( 0.3620690 0.2758621 0.5000000), wk = 0.0025773 k( 253) = ( 0.3563218 0.2873563 0.5000000), wk = 0.0025773 k( 254) = ( 0.3505747 0.2988506 0.5000000), wk = 0.0025773 k( 255) = ( 0.3448276 0.3103448 0.5000000), wk = 0.0025773 k( 256) = ( 0.3390805 0.3218391 0.5000000), wk = 0.0025773 k( 257) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025773 k( 258) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025773 k( 259) = ( 0.3275862 0.3275862 0.5000000), wk = 0.0025773 k( 260) = ( 0.3218391 0.3218391 0.5000000), wk = 0.0025773 k( 261) = ( 0.3160920 0.3160920 0.5000000), wk = 0.0025773 k( 262) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0025773 k( 263) = ( 0.3045977 0.3045977 0.5000000), wk = 0.0025773 k( 264) = ( 0.2988506 0.2988506 0.5000000), wk = 0.0025773 k( 265) = ( 0.2931034 0.2931035 0.5000000), wk = 0.0025773 k( 266) = ( 0.2873563 0.2873563 0.5000000), wk = 0.0025773 k( 267) = ( 0.2816092 0.2816092 0.5000000), wk = 0.0025773 k( 268) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0025773 k( 269) = ( 0.2701149 0.2701149 0.5000000), wk = 0.0025773 k( 270) = ( 0.2643678 0.2643678 0.5000000), wk = 0.0025773 k( 271) = ( 0.2586207 0.2586207 0.5000000), wk = 0.0025773 k( 272) = ( 0.2528736 0.2528736 0.5000000), wk = 0.0025773 k( 273) = ( 0.2471264 0.2471264 0.5000000), wk = 0.0025773 k( 274) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0025773 k( 275) = ( 0.2356322 0.2356322 0.5000000), wk = 0.0025773 k( 276) = ( 0.2298851 0.2298851 0.5000000), wk = 0.0025773 k( 277) = ( 0.2241379 0.2241379 0.5000000), wk = 0.0025773 k( 278) = ( 0.2183908 0.2183908 0.5000000), wk = 0.0025773 k( 279) = ( 0.2126437 0.2126437 0.5000000), wk = 0.0025773 k( 280) = ( 0.2068966 0.2068966 0.5000000), wk = 0.0025773 k( 281) = ( 0.2011494 0.2011494 0.5000000), wk = 0.0025773 k( 282) = ( 0.1954023 0.1954023 0.5000000), wk = 0.0025773 k( 283) = ( 0.1896552 0.1896552 0.5000000), wk = 0.0025773 k( 284) = ( 0.1839080 0.1839080 0.5000000), wk = 0.0025773 k( 285) = ( 0.1781609 0.1781609 0.5000000), wk = 0.0025773 k( 286) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0025773 k( 287) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0025773 k( 288) = ( 0.1609195 0.1609195 0.5000000), wk = 0.0025773 k( 289) = ( 0.1551724 0.1551724 0.5000000), wk = 0.0025773 k( 290) = ( 0.1494253 0.1494253 0.5000000), wk = 0.0025773 k( 291) = ( 0.1436782 0.1436782 0.5000000), wk = 0.0025773 k( 292) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0025773 k( 293) = ( 0.1321839 0.1321839 0.5000000), wk = 0.0025773 k( 294) = ( 0.1264368 0.1264368 0.5000000), wk = 0.0025773 k( 295) = ( 0.1206897 0.1206897 0.5000000), wk = 0.0025773 k( 296) = ( 0.1149425 0.1149425 0.5000000), wk = 0.0025773 k( 297) = ( 0.1091954 0.1091954 0.5000000), wk = 0.0025773 k( 298) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0025773 k( 299) = ( 0.0977012 0.0977012 0.5000000), wk = 0.0025773 k( 300) = ( 0.0919540 0.0919540 0.5000000), wk = 0.0025773 k( 301) = ( 0.0862069 0.0862069 0.5000000), wk = 0.0025773 k( 302) = ( 0.0804598 0.0804598 0.5000000), wk = 0.0025773 k( 303) = ( 0.0747126 0.0747126 0.5000000), wk = 0.0025773 k( 304) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0025773 k( 305) = ( 0.0632184 0.0632184 0.5000000), wk = 0.0025773 k( 306) = ( 0.0574713 0.0574713 0.5000000), wk = 0.0025773 k( 307) = ( 0.0517241 0.0517241 0.5000000), wk = 0.0025773 k( 308) = ( 0.0459770 0.0459770 0.5000000), wk = 0.0025773 k( 309) = ( 0.0402299 0.0402299 0.5000000), wk = 0.0025773 k( 310) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0025773 k( 311) = ( 0.0287356 0.0287356 0.5000000), wk = 0.0025773 k( 312) = ( 0.0229885 0.0229885 0.5000000), wk = 0.0025773 k( 313) = ( 0.0172414 0.0172414 0.5000000), wk = 0.0025773 k( 314) = ( 0.0114942 0.0114943 0.5000000), wk = 0.0025773 k( 315) = ( 0.0057471 0.0057471 0.5000000), wk = 0.0025773 k( 316) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025773 k( 317) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025773 k( 318) = ( 0.5000000 0.0000000 0.4857143), wk = 0.0025773 k( 319) = ( 0.5000000 0.0000000 0.4714286), wk = 0.0025773 k( 320) = ( 0.5000000 0.0000000 0.4571429), wk = 0.0025773 k( 321) = ( 0.5000000 0.0000000 0.4428571), wk = 0.0025773 k( 322) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0025773 k( 323) = ( 0.5000000 0.0000000 0.4142857), wk = 0.0025773 k( 324) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0025773 k( 325) = ( 0.5000000 0.0000000 0.3857143), wk = 0.0025773 k( 326) = ( 0.5000000 0.0000000 0.3714286), wk = 0.0025773 k( 327) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0025773 k( 328) = ( 0.5000000 0.0000000 0.3428571), wk = 0.0025773 k( 329) = ( 0.5000000 0.0000000 0.3285714), wk = 0.0025773 k( 330) = ( 0.5000000 0.0000000 0.3142857), wk = 0.0025773 k( 331) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0025773 k( 332) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0025773 k( 333) = ( 0.5000000 0.0000000 0.2714286), wk = 0.0025773 k( 334) = ( 0.5000000 0.0000000 0.2571429), wk = 0.0025773 k( 335) = ( 0.5000000 0.0000000 0.2428571), wk = 0.0025773 k( 336) = ( 0.5000000 0.0000000 0.2285714), wk = 0.0025773 k( 337) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0025773 k( 338) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0025773 k( 339) = ( 0.5000000 0.0000000 0.1857143), wk = 0.0025773 k( 340) = ( 0.5000000 0.0000000 0.1714286), wk = 0.0025773 k( 341) = ( 0.5000000 0.0000000 0.1571429), wk = 0.0025773 k( 342) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0025773 k( 343) = ( 0.5000000 0.0000000 0.1285714), wk = 0.0025773 k( 344) = ( 0.5000000 0.0000000 0.1142857), wk = 0.0025773 k( 345) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0025773 k( 346) = ( 0.5000000 0.0000000 0.0857143), wk = 0.0025773 k( 347) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0025773 k( 348) = ( 0.5000000 0.0000000 0.0571429), wk = 0.0025773 k( 349) = ( 0.5000000 0.0000000 0.0428571), wk = 0.0025773 k( 350) = ( 0.5000000 0.0000000 0.0285714), wk = 0.0025773 k( 351) = ( 0.5000000 0.0000000 0.0142857), wk = 0.0025773 k( 352) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025773 k( 353) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0025773 k( 354) = ( 0.3333333 0.3333333 0.0142857), wk = 0.0025773 k( 355) = ( 0.3333333 0.3333333 0.0285714), wk = 0.0025773 k( 356) = ( 0.3333333 0.3333333 0.0428571), wk = 0.0025773 k( 357) = ( 0.3333333 0.3333333 0.0571429), wk = 0.0025773 k( 358) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0025773 k( 359) = ( 0.3333333 0.3333333 0.0857143), wk = 0.0025773 k( 360) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0025773 k( 361) = ( 0.3333333 0.3333333 0.1142857), wk = 0.0025773 k( 362) = ( 0.3333333 0.3333333 0.1285714), wk = 0.0025773 k( 363) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0025773 k( 364) = ( 0.3333333 0.3333333 0.1571429), wk = 0.0025773 k( 365) = ( 0.3333333 0.3333333 0.1714286), wk = 0.0025773 k( 366) = ( 0.3333333 0.3333333 0.1857143), wk = 0.0025773 k( 367) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0025773 k( 368) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0025773 k( 369) = ( 0.3333333 0.3333333 0.2285714), wk = 0.0025773 k( 370) = ( 0.3333333 0.3333333 0.2428571), wk = 0.0025773 k( 371) = ( 0.3333333 0.3333333 0.2571429), wk = 0.0025773 k( 372) = ( 0.3333333 0.3333333 0.2714286), wk = 0.0025773 k( 373) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0025773 k( 374) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0025773 k( 375) = ( 0.3333333 0.3333333 0.3142857), wk = 0.0025773 k( 376) = ( 0.3333333 0.3333333 0.3285714), wk = 0.0025773 k( 377) = ( 0.3333333 0.3333333 0.3428571), wk = 0.0025773 k( 378) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0025773 k( 379) = ( 0.3333333 0.3333333 0.3714286), wk = 0.0025773 k( 380) = ( 0.3333333 0.3333333 0.3857143), wk = 0.0025773 k( 381) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0025773 k( 382) = ( 0.3333333 0.3333333 0.4142857), wk = 0.0025773 k( 383) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0025773 k( 384) = ( 0.3333333 0.3333333 0.4428571), wk = 0.0025773 k( 385) = ( 0.3333333 0.3333333 0.4571429), wk = 0.0025773 k( 386) = ( 0.3333333 0.3333333 0.4714286), wk = 0.0025773 k( 387) = ( 0.3333333 0.3333333 0.4857143), wk = 0.0025773 k( 388) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025773 Dense grid: 50637 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 354, 28) NL pseudopotentials 0.15 Mb ( 177, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1406) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 354, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./NaLi2N.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.3 secs Computing kpt #: 13 total cpu time spent up to now is 3.5 secs Computing kpt #: 14 total cpu time spent up to now is 3.6 secs Computing kpt #: 15 total cpu time spent up to now is 3.8 secs Computing kpt #: 16 total cpu time spent up to now is 4.0 secs Computing kpt #: 17 total cpu time spent up to now is 4.1 secs Computing kpt #: 18 total cpu time spent up to now is 4.3 secs Computing kpt #: 19 total cpu time spent up to now is 4.5 secs Computing kpt #: 20 total cpu time spent up to now is 4.7 secs Computing kpt #: 21 total cpu time spent up to now is 4.9 secs Computing kpt #: 22 total cpu time spent up to now is 5.1 secs Computing kpt #: 23 total cpu time spent up to now is 5.2 secs Computing kpt #: 24 total cpu time spent up to now is 5.4 secs Computing kpt #: 25 total cpu time spent up to now is 5.6 secs Computing kpt #: 26 total cpu time spent up to now is 5.8 secs Computing kpt #: 27 total cpu time spent up to now is 6.0 secs Computing kpt #: 28 total cpu time spent up to now is 6.2 secs Computing kpt #: 29 total cpu time spent up to now is 6.4 secs Computing kpt #: 30 total cpu time spent up to now is 6.6 secs Computing kpt #: 31 total cpu time spent up to now is 6.8 secs Computing kpt #: 32 total cpu time spent up to now is 7.0 secs Computing kpt #: 33 total cpu time spent up to now is 7.2 secs Computing kpt #: 34 total cpu time spent up to now is 7.4 secs Computing kpt #: 35 total cpu time spent up to now is 7.7 secs Computing kpt #: 36 total cpu time spent up to now is 7.9 secs Computing kpt #: 37 total cpu time spent up to now is 8.3 secs Computing kpt #: 38 total cpu time spent up to now is 8.5 secs Computing kpt #: 39 total cpu time spent up to now is 8.8 secs Computing kpt #: 40 total cpu time spent up to now is 9.0 secs Computing kpt #: 41 total cpu time spent up to now is 9.2 secs Computing kpt #: 42 total cpu time spent up to now is 9.4 secs Computing kpt #: 43 total cpu time spent up to now is 9.6 secs Computing kpt #: 44 total cpu time spent up to now is 9.8 secs Computing kpt #: 45 total cpu time spent up to now is 9.9 secs Computing kpt #: 46 total cpu time spent up to now is 10.1 secs Computing kpt #: 47 total cpu time spent up to now is 10.3 secs Computing kpt #: 48 total cpu time spent up to now is 10.5 secs Computing kpt #: 49 total cpu time spent up to now is 10.6 secs Computing kpt #: 50 total cpu time spent up to now is 10.8 secs Computing kpt #: 51 total cpu time spent up to now is 11.0 secs Computing kpt #: 52 total cpu time spent up to now is 11.2 secs Computing kpt #: 53 total cpu time spent up to now is 11.4 secs Computing kpt #: 54 total cpu time spent up to now is 11.5 secs Computing kpt #: 55 total cpu time spent up to now is 11.7 secs Computing kpt #: 56 total cpu time spent up to now is 11.9 secs Computing kpt #: 57 total cpu time spent up to now is 12.1 secs Computing kpt #: 58 total cpu time spent up to now is 12.3 secs Computing kpt #: 59 total cpu time spent up to now is 12.5 secs Computing kpt #: 60 total cpu time spent up to now is 12.7 secs Computing kpt #: 61 total cpu time spent up to now is 12.9 secs Computing kpt #: 62 total cpu time spent up to now is 13.1 secs Computing kpt #: 63 total cpu time spent up to now is 13.4 secs Computing kpt #: 64 total cpu time spent up to now is 13.6 secs Computing kpt #: 65 total cpu time spent up to now is 13.8 secs Computing kpt #: 66 total cpu time spent up to now is 14.0 secs Computing kpt #: 67 total cpu time spent up to now is 14.2 secs Computing kpt #: 68 total cpu time spent up to now is 14.4 secs Computing kpt #: 69 total cpu time spent up to now is 14.6 secs Computing kpt #: 70 total cpu time spent up to now is 14.8 secs Computing kpt #: 71 total cpu time spent up to now is 15.0 secs Computing kpt #: 72 total cpu time spent up to now is 15.2 secs Computing kpt #: 73 total cpu time spent up to now is 15.4 secs Computing kpt #: 74 total cpu time spent up to now is 15.6 secs Computing kpt #: 75 total cpu time spent up to now is 15.8 secs Computing kpt #: 76 total cpu time spent up to now is 16.0 secs Computing kpt #: 77 total cpu time spent up to now is 16.1 secs Computing kpt #: 78 total cpu time spent up to now is 16.3 secs Computing kpt #: 79 total cpu time spent up to now is 16.5 secs Computing kpt #: 80 total cpu time spent up to now is 16.7 secs Computing kpt #: 81 total cpu time spent up to now is 16.9 secs Computing kpt #: 82 total cpu time spent up to now is 17.0 secs Computing kpt #: 83 total cpu time spent up to now is 17.2 secs Computing kpt #: 84 total cpu time spent up to now is 17.4 secs Computing kpt #: 85 total cpu time spent up to now is 17.6 secs Computing kpt #: 86 total cpu time spent up to now is 17.8 secs Computing kpt #: 87 total cpu time spent up to now is 17.9 secs Computing kpt #: 88 total cpu time spent up to now is 18.1 secs Computing kpt #: 89 total cpu time spent up to now is 18.3 secs Computing kpt #: 90 total cpu time spent up to now is 18.5 secs Computing kpt #: 91 total cpu time spent up to now is 18.6 secs Computing kpt #: 92 total cpu time spent up to now is 18.8 secs Computing kpt #: 93 total cpu time spent up to now is 19.0 secs Computing kpt #: 94 total cpu time spent up to now is 19.2 secs Computing kpt #: 95 total cpu time spent up to now is 19.3 secs Computing kpt #: 96 total cpu time spent up to now is 19.5 secs Computing kpt #: 97 total cpu time spent up to now is 19.7 secs Computing kpt #: 98 total cpu time spent up to now is 19.9 secs Computing kpt #: 99 total cpu time spent up to now is 20.0 secs Computing kpt #: 100 total cpu time spent up to now is 20.2 secs Computing kpt #: 101 total cpu time spent up to now is 20.4 secs Computing kpt #: 102 total cpu time spent up to now is 20.5 secs Computing kpt #: 103 total cpu time spent up to now is 20.7 secs Computing kpt #: 104 total cpu time spent up to now is 20.9 secs Computing kpt #: 105 total cpu time spent up to now is 21.1 secs Computing kpt #: 106 total cpu time spent up to now is 21.3 secs Computing kpt #: 107 total cpu time spent up to now is 21.4 secs Computing kpt #: 108 total cpu time spent up to now is 21.6 secs Computing kpt #: 109 total cpu time spent up to now is 21.8 secs Computing kpt #: 110 total cpu time spent up to now is 22.0 secs Computing kpt #: 111 total cpu time spent up to now is 22.1 secs Computing kpt #: 112 total cpu time spent up to now is 22.3 secs Computing kpt #: 113 total cpu time spent up to now is 22.5 secs Computing kpt #: 114 total cpu time spent up to now is 22.6 secs Computing kpt #: 115 total cpu time spent up to now is 22.8 secs Computing kpt #: 116 total cpu time spent up to now is 23.0 secs Computing kpt #: 117 total cpu time spent up to now is 23.2 secs Computing kpt #: 118 total cpu time spent up to now is 23.3 secs Computing kpt #: 119 total cpu time spent up to now is 23.5 secs Computing kpt #: 120 total cpu time spent up to now is 23.7 secs Computing kpt #: 121 total cpu time spent up to now is 23.9 secs Computing kpt #: 122 total cpu time spent up to now is 24.1 secs Computing kpt #: 123 total cpu time spent up to now is 24.2 secs Computing kpt #: 124 total cpu time spent up to now is 24.4 secs Computing kpt #: 125 total cpu time spent up to now is 24.6 secs Computing kpt #: 126 total cpu time spent up to now is 24.8 secs Computing kpt #: 127 total cpu time spent up to now is 24.9 secs Computing kpt #: 128 total cpu time spent up to now is 25.1 secs Computing kpt #: 129 total cpu time spent up to now is 25.3 secs Computing kpt #: 130 total cpu time spent up to now is 25.5 secs Computing kpt #: 131 total cpu time spent up to now is 25.6 secs Computing kpt #: 132 total cpu time spent up to now is 25.8 secs Computing kpt #: 133 total cpu time spent up to now is 26.0 secs Computing kpt #: 134 total cpu time spent up to now is 26.1 secs Computing kpt #: 135 total cpu time spent up to now is 26.3 secs Computing kpt #: 136 total cpu time spent up to now is 26.5 secs Computing kpt #: 137 total cpu time spent up to now is 26.6 secs Computing kpt #: 138 total cpu time spent up to now is 26.8 secs Computing kpt #: 139 total cpu time spent up to now is 27.0 secs Computing kpt #: 140 total cpu time spent up to now is 27.1 secs Computing kpt #: 141 total cpu time spent up to now is 27.3 secs Computing kpt #: 142 total cpu time spent up to now is 27.5 secs Computing kpt #: 143 total cpu time spent up to now is 27.7 secs Computing kpt #: 144 total cpu time spent up to now is 27.8 secs Computing kpt #: 145 total cpu time spent up to now is 28.0 secs Computing kpt #: 146 total cpu time spent up to now is 28.2 secs Computing kpt #: 147 total cpu time spent up to now is 28.3 secs Computing kpt #: 148 total cpu time spent up to now is 28.5 secs Computing kpt #: 149 total cpu time spent up to now is 28.7 secs Computing kpt #: 150 total cpu time spent up to now is 28.8 secs Computing kpt #: 151 total cpu time spent up to now is 29.0 secs Computing kpt #: 152 total cpu time spent up to now is 29.2 secs Computing kpt #: 153 total cpu time spent up to now is 29.3 secs Computing kpt #: 154 total cpu time spent up to now is 29.5 secs Computing kpt #: 155 total cpu time spent up to now is 29.7 secs Computing kpt #: 156 total cpu time spent up to now is 29.8 secs Computing kpt #: 157 total cpu time spent up to now is 30.0 secs Computing kpt #: 158 total cpu time spent up to now is 30.2 secs Computing kpt #: 159 total cpu time spent up to now is 30.3 secs Computing kpt #: 160 total cpu time spent up to now is 30.5 secs Computing kpt #: 161 total cpu time spent up to now is 30.7 secs Computing kpt #: 162 total cpu time spent up to now is 30.8 secs Computing kpt #: 163 total cpu time spent up to now is 31.0 secs Computing kpt #: 164 total cpu time spent up to now is 31.2 secs Computing kpt #: 165 total cpu time spent up to now is 31.3 secs Computing kpt #: 166 total cpu time spent up to now is 31.5 secs Computing kpt #: 167 total cpu time spent up to now is 31.6 secs Computing kpt #: 168 total cpu time spent up to now is 31.8 secs Computing kpt #: 169 total cpu time spent up to now is 31.9 secs Computing kpt #: 170 total cpu time spent up to now is 32.1 secs Computing kpt #: 171 total cpu time spent up to now is 32.2 secs Computing kpt #: 172 total cpu time spent up to now is 32.4 secs Computing kpt #: 173 total cpu time spent up to now is 32.6 secs Computing kpt #: 174 total cpu time spent up to now is 32.7 secs Computing kpt #: 175 total cpu time spent up to now is 32.8 secs Computing kpt #: 176 total cpu time spent up to now is 33.0 secs Computing kpt #: 177 total cpu time spent up to now is 33.1 secs Computing kpt #: 178 total cpu time spent up to now is 33.3 secs Computing kpt #: 179 total cpu time spent up to now is 33.4 secs Computing kpt #: 180 total cpu time spent up to now is 33.6 secs Computing kpt #: 181 total cpu time spent up to now is 33.8 secs Computing kpt #: 182 total cpu time spent up to now is 33.9 secs Computing kpt #: 183 total cpu time spent up to now is 34.1 secs Computing kpt #: 184 total cpu time spent up to now is 34.2 secs Computing kpt #: 185 total cpu time spent up to now is 34.4 secs Computing kpt #: 186 total cpu time spent up to now is 34.5 secs Computing kpt #: 187 total cpu time spent up to now is 34.7 secs Computing kpt #: 188 total cpu time spent up to now is 34.9 secs Computing kpt #: 189 total cpu time spent up to now is 35.0 secs Computing kpt #: 190 total cpu time spent up to now is 35.2 secs Computing kpt #: 191 total cpu time spent up to now is 35.4 secs Computing kpt #: 192 total cpu time spent up to now is 35.5 secs Computing kpt #: 193 total cpu time spent up to now is 35.7 secs Computing kpt #: 194 total cpu time spent up to now is 35.9 secs Computing kpt #: 195 total cpu time spent up to now is 36.1 secs Computing kpt #: 196 total cpu time spent up to now is 36.3 secs Computing kpt #: 197 total cpu time spent up to now is 36.5 secs Computing kpt #: 198 total cpu time spent up to now is 36.7 secs Computing kpt #: 199 total cpu time spent up to now is 36.8 secs Computing kpt #: 200 total cpu time spent up to now is 37.0 secs Computing kpt #: 201 total cpu time spent up to now is 37.2 secs Computing kpt #: 202 total cpu time spent up to now is 37.4 secs Computing kpt #: 203 total cpu time spent up to now is 37.6 secs Computing kpt #: 204 total cpu time spent up to now is 37.8 secs Computing kpt #: 205 total cpu time spent up to now is 37.9 secs Computing kpt #: 206 total cpu time spent up to now is 38.1 secs Computing kpt #: 207 total cpu time spent up to now is 38.3 secs Computing kpt #: 208 total cpu time spent up to now is 38.5 secs Computing kpt #: 209 total cpu time spent up to now is 38.7 secs Computing kpt #: 210 total cpu time spent up to now is 38.8 secs Computing kpt #: 211 total cpu time spent up to now is 39.0 secs Computing kpt #: 212 total cpu time spent up to now is 39.2 secs Computing kpt #: 213 total cpu time spent up to now is 39.3 secs Computing kpt #: 214 total cpu time spent up to now is 39.5 secs Computing kpt #: 215 total cpu time spent up to now is 39.7 secs Computing kpt #: 216 total cpu time spent up to now is 39.8 secs Computing kpt #: 217 total cpu time spent up to now is 40.0 secs Computing kpt #: 218 total cpu time spent up to now is 40.2 secs Computing kpt #: 219 total cpu time spent up to now is 40.4 secs Computing kpt #: 220 total cpu time spent up to now is 40.5 secs Computing kpt #: 221 total cpu time spent up to now is 40.7 secs Computing kpt #: 222 total cpu time spent up to now is 40.9 secs Computing kpt #: 223 total cpu time spent up to now is 41.0 secs Computing kpt #: 224 total cpu time spent up to now is 41.2 secs Computing kpt #: 225 total cpu time spent up to now is 41.4 secs Computing kpt #: 226 total cpu time spent up to now is 41.5 secs Computing kpt #: 227 total cpu time spent up to now is 41.7 secs Computing kpt #: 228 total cpu time spent up to now is 41.9 secs Computing kpt #: 229 total cpu time spent up to now is 42.0 secs Computing kpt #: 230 total cpu time spent up to now is 42.2 secs Computing kpt #: 231 total cpu time spent up to now is 42.4 secs Computing kpt #: 232 total cpu time spent up to now is 42.5 secs Computing kpt #: 233 total cpu time spent up to now is 42.7 secs Computing kpt #: 234 total cpu time spent up to now is 42.9 secs Computing kpt #: 235 total cpu time spent up to now is 43.0 secs Computing kpt #: 236 total cpu time spent up to now is 43.2 secs Computing kpt #: 237 total cpu time spent up to now is 43.4 secs Computing kpt #: 238 total cpu time spent up to now is 43.5 secs Computing kpt #: 239 total cpu time spent up to now is 43.7 secs Computing kpt #: 240 total cpu time spent up to now is 43.9 secs Computing kpt #: 241 total cpu time spent up to now is 44.1 secs Computing kpt #: 242 total cpu time spent up to now is 44.2 secs Computing kpt #: 243 total cpu time spent up to now is 44.4 secs Computing kpt #: 244 total cpu time spent up to now is 44.6 secs Computing kpt #: 245 total cpu time spent up to now is 44.8 secs Computing kpt #: 246 total cpu time spent up to now is 45.0 secs Computing kpt #: 247 total cpu time spent up to now is 45.1 secs Computing kpt #: 248 total cpu time spent up to now is 45.3 secs Computing kpt #: 249 total cpu time spent up to now is 45.5 secs Computing kpt #: 250 total cpu time spent up to now is 45.7 secs Computing kpt #: 251 total cpu time spent up to now is 45.9 secs Computing kpt #: 252 total cpu time spent up to now is 46.1 secs Computing kpt #: 253 total cpu time spent up to now is 46.3 secs Computing kpt #: 254 total cpu time spent up to now is 46.5 secs Computing kpt #: 255 total cpu time spent up to now is 46.7 secs Computing kpt #: 256 total cpu time spent up to now is 46.9 secs Computing kpt #: 257 total cpu time spent up to now is 47.2 secs Computing kpt #: 258 total cpu time spent up to now is 47.4 secs Computing kpt #: 259 total cpu time spent up to now is 47.6 secs Computing kpt #: 260 total cpu time spent up to now is 47.8 secs Computing kpt #: 261 total cpu time spent up to now is 48.1 secs Computing kpt #: 262 total cpu time spent up to now is 48.3 secs Computing kpt #: 263 total cpu time spent up to now is 48.5 secs Computing kpt #: 264 total cpu time spent up to now is 48.7 secs Computing kpt #: 265 total cpu time spent up to now is 48.9 secs Computing kpt #: 266 total cpu time spent up to now is 49.1 secs Computing kpt #: 267 total cpu time spent up to now is 49.3 secs Computing kpt #: 268 total cpu time spent up to now is 49.5 secs Computing kpt #: 269 total cpu time spent up to now is 49.8 secs Computing kpt #: 270 total cpu time spent up to now is 50.0 secs Computing kpt #: 271 total cpu time spent up to now is 50.3 secs Computing kpt #: 272 total cpu time spent up to now is 50.6 secs Computing kpt #: 273 total cpu time spent up to now is 50.8 secs Computing kpt #: 274 total cpu time spent up to now is 51.0 secs Computing kpt #: 275 total cpu time spent up to now is 51.3 secs Computing kpt #: 276 total cpu time spent up to now is 51.5 secs Computing kpt #: 277 total cpu time spent up to now is 51.7 secs Computing kpt #: 278 total cpu time spent up to now is 51.9 secs Computing kpt #: 279 total cpu time spent up to now is 52.1 secs Computing kpt #: 280 total cpu time spent up to now is 52.4 secs Computing kpt #: 281 total cpu time spent up to now is 52.6 secs Computing kpt #: 282 total cpu time spent up to now is 52.8 secs Computing kpt #: 283 total cpu time spent up to now is 53.0 secs Computing kpt #: 284 total cpu time spent up to now is 53.2 secs Computing kpt #: 285 total cpu time spent up to now is 53.4 secs Computing kpt #: 286 total cpu time spent up to now is 53.5 secs Computing kpt #: 287 total cpu time spent up to now is 53.7 secs Computing kpt #: 288 total cpu time spent up to now is 53.9 secs Computing kpt #: 289 total cpu time spent up to now is 54.1 secs Computing kpt #: 290 total cpu time spent up to now is 54.3 secs Computing kpt #: 291 total cpu time spent up to now is 54.5 secs Computing kpt #: 292 total cpu time spent up to now is 54.7 secs Computing kpt #: 293 total cpu time spent up to now is 54.8 secs Computing kpt #: 294 total cpu time spent up to now is 55.0 secs Computing kpt #: 295 total cpu time spent up to now is 55.2 secs Computing kpt #: 296 total cpu time spent up to now is 55.4 secs Computing kpt #: 297 total cpu time spent up to now is 55.6 secs Computing kpt #: 298 total cpu time spent up to now is 55.8 secs Computing kpt #: 299 total cpu time spent up to now is 56.0 secs Computing kpt #: 300 total cpu time spent up to now is 56.1 secs Computing kpt #: 301 total cpu time spent up to now is 56.3 secs Computing kpt #: 302 total cpu time spent up to now is 56.5 secs Computing kpt #: 303 total cpu time spent up to now is 56.6 secs Computing kpt #: 304 total cpu time spent up to now is 56.8 secs Computing kpt #: 305 total cpu time spent up to now is 57.0 secs Computing kpt #: 306 total cpu time spent up to now is 57.1 secs Computing kpt #: 307 total cpu time spent up to now is 57.3 secs Computing kpt #: 308 total cpu time spent up to now is 57.5 secs Computing kpt #: 309 total cpu time spent up to now is 57.6 secs Computing kpt #: 310 total cpu time spent up to now is 57.8 secs Computing kpt #: 311 total cpu time spent up to now is 57.9 secs Computing kpt #: 312 total cpu time spent up to now is 58.1 secs Computing kpt #: 313 total cpu time spent up to now is 58.2 secs Computing kpt #: 314 total cpu time spent up to now is 58.4 secs Computing kpt #: 315 total cpu time spent up to now is 58.5 secs Computing kpt #: 316 total cpu time spent up to now is 58.7 secs Computing kpt #: 317 total cpu time spent up to now is 58.8 secs Computing kpt #: 318 total cpu time spent up to now is 59.0 secs Computing kpt #: 319 total cpu time spent up to now is 59.2 secs Computing kpt #: 320 total cpu time spent up to now is 59.3 secs Computing kpt #: 321 total cpu time spent up to now is 59.5 secs Computing kpt #: 322 total cpu time spent up to now is 59.7 secs Computing kpt #: 323 total cpu time spent up to now is 59.9 secs Computing kpt #: 324 total cpu time spent up to now is 60.0 secs Computing kpt #: 325 total cpu time spent up to now is 60.2 secs Computing kpt #: 326 total cpu time spent up to now is 60.4 secs Computing kpt #: 327 total cpu time spent up to now is 60.5 secs Computing kpt #: 328 total cpu time spent up to now is 60.7 secs Computing kpt #: 329 total cpu time spent up to now is 60.9 secs Computing kpt #: 330 total cpu time spent up to now is 61.1 secs Computing kpt #: 331 total cpu time spent up to now is 61.2 secs Computing kpt #: 332 total cpu time spent up to now is 61.4 secs Computing kpt #: 333 total cpu time spent up to now is 61.6 secs Computing kpt #: 334 total cpu time spent up to now is 61.7 secs Computing kpt #: 335 total cpu time spent up to now is 61.9 secs Computing kpt #: 336 total cpu time spent up to now is 62.1 secs Computing kpt #: 337 total cpu time spent up to now is 62.2 secs Computing kpt #: 338 total cpu time spent up to now is 62.4 secs Computing kpt #: 339 total cpu time spent up to now is 62.6 secs Computing kpt #: 340 total cpu time spent up to now is 62.8 secs Computing kpt #: 341 total cpu time spent up to now is 62.9 secs Computing kpt #: 342 total cpu time spent up to now is 63.1 secs Computing kpt #: 343 total cpu time spent up to now is 63.3 secs Computing kpt #: 344 total cpu time spent up to now is 63.5 secs Computing kpt #: 345 total cpu time spent up to now is 63.7 secs Computing kpt #: 346 total cpu time spent up to now is 63.8 secs Computing kpt #: 347 total cpu time spent up to now is 64.0 secs Computing kpt #: 348 total cpu time spent up to now is 64.2 secs Computing kpt #: 349 total cpu time spent up to now is 64.4 secs Computing kpt #: 350 total cpu time spent up to now is 64.6 secs Computing kpt #: 351 total cpu time spent up to now is 64.7 secs Computing kpt #: 352 total cpu time spent up to now is 64.9 secs Computing kpt #: 353 total cpu time spent up to now is 65.1 secs Computing kpt #: 354 total cpu time spent up to now is 65.3 secs Computing kpt #: 355 total cpu time spent up to now is 65.5 secs Computing kpt #: 356 total cpu time spent up to now is 65.6 secs Computing kpt #: 357 total cpu time spent up to now is 65.8 secs Computing kpt #: 358 total cpu time spent up to now is 66.0 secs Computing kpt #: 359 total cpu time spent up to now is 66.2 secs Computing kpt #: 360 total cpu time spent up to now is 66.5 secs Computing kpt #: 361 total cpu time spent up to now is 66.7 secs Computing kpt #: 362 total cpu time spent up to now is 66.9 secs Computing kpt #: 363 total cpu time spent up to now is 67.1 secs Computing kpt #: 364 total cpu time spent up to now is 67.3 secs Computing kpt #: 365 total cpu time spent up to now is 67.6 secs Computing kpt #: 366 total cpu time spent up to now is 67.8 secs Computing kpt #: 367 total cpu time spent up to now is 68.0 secs Computing kpt #: 368 total cpu time spent up to now is 68.2 secs Computing kpt #: 369 total cpu time spent up to now is 68.4 secs Computing kpt #: 370 total cpu time spent up to now is 68.6 secs Computing kpt #: 371 total cpu time spent up to now is 68.8 secs Computing kpt #: 372 total cpu time spent up to now is 69.1 secs Computing kpt #: 373 total cpu time spent up to now is 69.3 secs Computing kpt #: 374 total cpu time spent up to now is 69.5 secs Computing kpt #: 375 total cpu time spent up to now is 69.7 secs Computing kpt #: 376 total cpu time spent up to now is 69.9 secs Computing kpt #: 377 total cpu time spent up to now is 70.2 secs Computing kpt #: 378 total cpu time spent up to now is 70.4 secs Computing kpt #: 379 total cpu time spent up to now is 70.6 secs Computing kpt #: 380 total cpu time spent up to now is 70.8 secs Computing kpt #: 381 total cpu time spent up to now is 71.0 secs Computing kpt #: 382 total cpu time spent up to now is 71.3 secs Computing kpt #: 383 total cpu time spent up to now is 71.5 secs Computing kpt #: 384 total cpu time spent up to now is 71.7 secs Computing kpt #: 385 total cpu time spent up to now is 71.9 secs Computing kpt #: 386 total cpu time spent up to now is 72.1 secs Computing kpt #: 387 total cpu time spent up to now is 72.3 secs Computing kpt #: 388 total cpu time spent up to now is 72.6 secs ethr = 5.00E-08, avg # of iterations = 12.9 total cpu time spent up to now is 72.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6329 PWs) bands (ev): -48.2517 -48.2517 -41.6338 -41.6338 -41.3022 -41.3022 -20.3457 -20.3457 -20.2005 -20.2005 -20.0552 -20.0552 -8.5761 -8.5761 1.5603 1.5603 2.7242 2.7242 2.8492 2.8492 2.8596 2.8596 9.3541 9.3541 10.2062 10.2062 10.2066 10.2066 k = 0.0100 0.0058-0.0000 ( 6325 PWs) bands (ev): -48.2517 -48.2517 -41.6338 -41.6338 -41.3022 -41.3022 -20.3457 -20.3457 -20.2006 -20.2006 -20.0552 -20.0552 -8.5760 -8.5760 1.5612 1.5612 2.7082 2.7082 2.8519 2.8519 2.8717 2.8717 9.3527 9.3527 10.2064 10.2064 10.2093 10.2093 k = 0.0200 0.0115-0.0000 ( 6307 PWs) bands (ev): -48.2517 -48.2517 -41.6336 -41.6336 -41.3024 -41.3024 -20.3458 -20.3458 -20.2006 -20.2006 -20.0552 -20.0552 -8.5757 -8.5757 1.5638 1.5638 2.6725 2.6725 2.8492 2.8492 2.9063 2.9063 9.3487 9.3487 10.2066 10.2066 10.2181 10.2181 k = 0.0300 0.0173-0.0000 ( 6311 PWs) bands (ev): -48.2517 -48.2517 -41.6332 -41.6332 -41.3028 -41.3028 -20.3459 -20.3459 -20.2008 -20.2008 -20.0552 -20.0552 -8.5752 -8.5752 1.5682 1.5682 2.6297 2.6297 2.8434 2.8434 2.9487 2.9487 9.3421 9.3421 10.2067 10.2067 10.2327 10.2327 k = 0.0400 0.0231-0.0000 ( 6305 PWs) bands (ev): -48.2516 -48.2516 -41.6327 -41.6327 -41.3033 -41.3033 -20.3460 -20.3460 -20.2009 -20.2009 -20.0551 -20.0551 -8.5745 -8.5745 1.5744 1.5744 2.5840 2.5840 2.8351 2.8351 2.9941 2.9941 9.3328 9.3328 10.2066 10.2066 10.2530 10.2530 k = 0.0500 0.0289-0.0000 ( 6301 PWs) bands (ev): -48.2516 -48.2516 -41.6320 -41.6320 -41.3039 -41.3039 -20.3462 -20.3462 -20.2011 -20.2011 -20.0551 -20.0551 -8.5736 -8.5736 1.5823 1.5823 2.5369 2.5369 2.8245 2.8245 3.0410 3.0410 9.3209 9.3209 10.2060 10.2060 10.2790 10.2790 k = 0.0600 0.0346-0.0000 ( 6297 PWs) bands (ev): -48.2516 -48.2516 -41.6312 -41.6312 -41.3047 -41.3047 -20.3465 -20.3465 -20.2014 -20.2014 -20.0551 -20.0551 -8.5725 -8.5725 1.5920 1.5920 2.4889 2.4889 2.8117 2.8117 3.0891 3.0891 9.3064 9.3064 10.2045 10.2045 10.3104 10.3104 k = 0.0700 0.0404-0.0000 ( 6297 PWs) bands (ev): -48.2516 -48.2516 -41.6303 -41.6303 -41.3056 -41.3056 -20.3467 -20.3467 -20.2017 -20.2017 -20.0550 -20.0550 -8.5712 -8.5712 1.6034 1.6034 2.4402 2.4402 2.7968 2.7968 3.1380 3.1380 9.2895 9.2895 10.2018 10.2018 10.3473 10.3473 k = 0.0800 0.0462-0.0000 ( 6295 PWs) bands (ev): -48.2516 -48.2516 -41.6292 -41.6292 -41.3067 -41.3067 -20.3470 -20.3470 -20.2020 -20.2020 -20.0550 -20.0550 -8.5698 -8.5698 1.6165 1.6165 2.3909 2.3909 2.7799 2.7799 3.1879 3.1879 9.2700 9.2700 10.1974 10.1974 10.3893 10.3893 k = 0.0900 0.0520-0.0000 ( 6287 PWs) bands (ev): -48.2515 -48.2515 -41.6279 -41.6279 -41.3079 -41.3079 -20.3474 -20.3474 -20.2024 -20.2024 -20.0549 -20.0549 -8.5681 -8.5681 1.6312 1.6312 2.3413 2.3413 2.7611 2.7611 3.2386 3.2386 9.2482 9.2482 10.1909 10.1909 10.4364 10.4364 k = 0.1000 0.0577-0.0000 ( 6287 PWs) bands (ev): -48.2515 -48.2515 -41.6265 -41.6265 -41.3092 -41.3092 -20.3477 -20.3477 -20.2029 -20.2029 -20.0549 -20.0549 -8.5663 -8.5663 1.6477 1.6477 2.2913 2.2913 2.7405 2.7405 3.2903 3.2903 9.2240 9.2240 10.1817 10.1817 10.4883 10.4883 k = 0.1100 0.0635-0.0000 ( 6289 PWs) bands (ev): -48.2515 -48.2515 -41.6250 -41.6250 -41.3107 -41.3107 -20.3481 -20.3481 -20.2033 -20.2033 -20.0548 -20.0548 -8.5643 -8.5643 1.6657 1.6657 2.2410 2.2410 2.7183 2.7183 3.3431 3.3431 9.1975 9.1975 10.1693 10.1693 10.5447 10.5447 k = 0.1200 0.0693-0.0000 ( 6293 PWs) bands (ev): -48.2514 -48.2514 -41.6234 -41.6234 -41.3123 -41.3123 -20.3486 -20.3486 -20.2038 -20.2038 -20.0547 -20.0547 -8.5622 -8.5622 1.6853 1.6853 2.1906 2.1906 2.6946 2.6946 3.3970 3.3970 9.1688 9.1688 10.1532 10.1532 10.6054 10.6054 k = 0.1300 0.0751-0.0000 ( 6293 PWs) bands (ev): -48.2514 -48.2514 -41.6216 -41.6216 -41.3141 -41.3141 -20.3491 -20.3491 -20.2043 -20.2043 -20.0546 -20.0546 -8.5600 -8.5600 1.7065 1.7065 2.1401 2.1401 2.6696 2.6696 3.4520 3.4520 9.1380 9.1380 10.1330 10.1330 10.6702 10.6702 k = 0.1400 0.0808-0.0000 ( 6289 PWs) bands (ev): -48.2513 -48.2513 -41.6197 -41.6197 -41.3159 -41.3159 -20.3496 -20.3496 -20.2049 -20.2049 -20.0546 -20.0546 -8.5576 -8.5576 1.7293 1.7293 2.0895 2.0895 2.6434 2.6434 3.5084 3.5084 9.1052 9.1052 10.1081 10.1081 10.7388 10.7388 k = 0.1500 0.0866-0.0000 ( 6289 PWs) bands (ev): -48.2513 -48.2513 -41.6177 -41.6177 -41.3179 -41.3179 -20.3501 -20.3501 -20.2055 -20.2055 -20.0545 -20.0545 -8.5550 -8.5550 1.7535 1.7535 2.0390 2.0390 2.6162 2.6162 3.5661 3.5661 9.0704 9.0704 10.0783 10.0783 10.8108 10.8108 k = 0.1600 0.0924-0.0000 ( 6293 PWs) bands (ev): -48.2512 -48.2512 -41.6155 -41.6155 -41.3200 -41.3200 -20.3507 -20.3507 -20.2061 -20.2061 -20.0544 -20.0544 -8.5524 -8.5524 1.7791 1.7791 1.9887 1.9887 2.5880 2.5880 3.6252 3.6252 9.0337 9.0337 10.0431 10.0431 10.8859 10.8859 k = 0.1700 0.0981-0.0000 ( 6293 PWs) bands (ev): -48.2512 -48.2512 -41.6132 -41.6132 -41.3223 -41.3223 -20.3513 -20.3513 -20.2068 -20.2068 -20.0543 -20.0543 -8.5496 -8.5496 1.8061 1.8061 1.9386 1.9386 2.5591 2.5591 3.6858 3.6858 8.9952 8.9952 10.0024 10.0024 10.9638 10.9638 k = 0.1800 0.1039-0.0000 ( 6293 PWs) bands (ev): -48.2511 -48.2511 -41.6108 -41.6108 -41.3246 -41.3246 -20.3519 -20.3519 -20.2074 -20.2074 -20.0542 -20.0542 -8.5468 -8.5468 1.8343 1.8343 1.8889 1.8889 2.5296 2.5296 3.7479 3.7479 8.9551 8.9551 9.9559 9.9559 11.0442 11.0442 k = 0.1900 0.1097-0.0000 ( 6287 PWs) bands (ev): -48.2511 -48.2511 -41.6083 -41.6083 -41.3271 -41.3271 -20.3525 -20.3525 -20.2081 -20.2081 -20.0541 -20.0541 -8.5439 -8.5439 1.8393 1.8393 1.8642 1.8642 2.4996 2.4996 3.8117 3.8117 8.9134 8.9134 9.9037 9.9037 11.1266 11.1266 k = 0.2000 0.1155-0.0000 ( 6287 PWs) bands (ev): -48.2510 -48.2510 -41.6057 -41.6057 -41.3296 -41.3296 -20.3532 -20.3532 -20.2088 -20.2088 -20.0540 -20.0540 -8.5409 -8.5409 1.7906 1.7906 1.8948 1.8948 2.4693 2.4693 3.8771 3.8771 8.8701 8.8701 9.8457 9.8457 11.2108 11.2108 k = 0.2100 0.1212-0.0000 ( 6281 PWs) bands (ev): -48.2510 -48.2510 -41.6030 -41.6030 -41.3323 -41.3323 -20.3538 -20.3538 -20.2095 -20.2095 -20.0538 -20.0538 -8.5378 -8.5378 1.7424 1.7424 1.9266 1.9266 2.4389 2.4389 3.9442 3.9442 8.8255 8.8255 9.7819 9.7819 11.2962 11.2962 k = 0.2200 0.1270-0.0000 ( 6281 PWs) bands (ev): -48.2509 -48.2509 -41.6001 -41.6001 -41.3351 -41.3351 -20.3545 -20.3545 -20.2102 -20.2102 -20.0537 -20.0537 -8.5347 -8.5347 1.6950 1.6950 1.9595 1.9595 2.4083 2.4083 4.0130 4.0130 8.7797 8.7797 9.7126 9.7126 11.3826 11.3826 k = 0.2300 0.1328-0.0000 ( 6287 PWs) bands (ev): -48.2508 -48.2508 -41.5972 -41.5972 -41.3379 -41.3379 -20.3552 -20.3552 -20.2109 -20.2109 -20.0536 -20.0536 -8.5316 -8.5316 1.6484 1.6484 1.9933 1.9933 2.3779 2.3779 4.0836 4.0836 8.7326 8.7326 9.6379 9.6379 11.4695 11.4695 k = 0.2400 0.1386-0.0000 ( 6299 PWs) bands (ev): -48.2508 -48.2508 -41.5942 -41.5942 -41.3409 -41.3409 -20.3559 -20.3559 -20.2116 -20.2116 -20.0535 -20.0535 -8.5285 -8.5285 1.6026 1.6026 2.0280 2.0280 2.3476 2.3476 4.1560 4.1560 8.6846 8.6846 9.5582 9.5582 11.5565 11.5565 k = 0.2500 0.1443-0.0000 ( 6301 PWs) bands (ev): -48.2507 -48.2507 -41.5911 -41.5911 -41.3440 -41.3440 -20.3566 -20.3566 -20.2123 -20.2123 -20.0534 -20.0534 -8.5253 -8.5253 1.5579 1.5579 2.0634 2.0634 2.3176 2.3176 4.2301 4.2301 8.6356 8.6356 9.4736 9.4736 11.6431 11.6431 k = 0.2600 0.1501-0.0000 ( 6303 PWs) bands (ev): -48.2507 -48.2507 -41.5879 -41.5879 -41.3471 -41.3471 -20.3573 -20.3573 -20.2131 -20.2131 -20.0533 -20.0533 -8.5221 -8.5221 1.5142 1.5142 2.0995 2.0995 2.2880 2.2880 4.3062 4.3062 8.5859 8.5859 9.3845 9.3845 11.7289 11.7289 k = 0.2700 0.1559-0.0000 ( 6301 PWs) bands (ev): -48.2506 -48.2506 -41.5847 -41.5847 -41.3503 -41.3503 -20.3580 -20.3580 -20.2138 -20.2138 -20.0531 -20.0531 -8.5190 -8.5190 1.4718 1.4718 2.1361 2.1361 2.2589 2.2589 4.3840 4.3840 8.5356 8.5356 9.2913 9.2913 11.8135 11.8135 k = 0.2800 0.1617-0.0000 ( 6303 PWs) bands (ev): -48.2505 -48.2505 -41.5813 -41.5813 -41.3535 -41.3535 -20.3587 -20.3587 -20.2145 -20.2145 -20.0530 -20.0530 -8.5159 -8.5159 1.4305 1.4305 2.1730 2.1730 2.2305 2.2305 4.4637 4.4637 8.4848 8.4848 9.1943 9.1943 11.8964 11.8964 k = 0.2900 0.1674-0.0000 ( 6309 PWs) bands (ev): -48.2505 -48.2505 -41.5780 -41.5780 -41.3568 -41.3568 -20.3594 -20.3594 -20.2152 -20.2152 -20.0529 -20.0529 -8.5128 -8.5128 1.3906 1.3906 2.2013 2.2013 2.2116 2.2116 4.5452 4.5452 8.4338 8.4338 9.0939 9.0939 11.9773 11.9773 k = 0.3000 0.1732-0.0000 ( 6321 PWs) bands (ev): -48.2504 -48.2504 -41.5746 -41.5746 -41.3602 -41.3602 -20.3601 -20.3601 -20.2159 -20.2159 -20.0528 -20.0528 -8.5098 -8.5098 1.3521 1.3521 2.1753 2.1753 2.2479 2.2479 4.6286 4.6286 8.3826 8.3826 8.9903 8.9903 12.0556 12.0556 k = 0.3100 0.1790-0.0000 ( 6317 PWs) bands (ev): -48.2504 -48.2504 -41.5711 -41.5711 -41.3636 -41.3636 -20.3608 -20.3608 -20.2165 -20.2165 -20.0527 -20.0527 -8.5069 -8.5069 1.3151 1.3151 2.1492 2.1492 2.2852 2.2852 4.7138 4.7138 8.3316 8.3316 8.8840 8.8840 12.1312 12.1312 k = 0.3200 0.1848-0.0000 ( 6325 PWs) bands (ev): -48.2503 -48.2503 -41.5676 -41.5676 -41.3670 -41.3670 -20.3615 -20.3615 -20.2172 -20.2172 -20.0526 -20.0526 -8.5040 -8.5040 1.2795 1.2795 2.1240 2.1240 2.3223 2.3223 4.8008 4.8008 8.2809 8.2809 8.7753 8.7753 12.2036 12.2036 k = 0.3300 0.1905-0.0000 ( 6329 PWs) bands (ev): -48.2503 -48.2503 -41.5641 -41.5641 -41.3705 -41.3705 -20.3621 -20.3621 -20.2178 -20.2178 -20.0525 -20.0525 -8.5013 -8.5013 1.2456 1.2456 2.0997 2.0997 2.3590 2.3590 4.8895 4.8895 8.2307 8.2307 8.6645 8.6645 12.2725 12.2725 k = 0.3400 0.1963-0.0000 ( 6329 PWs) bands (ev): -48.2502 -48.2502 -41.5606 -41.5606 -41.3739 -41.3739 -20.3628 -20.3628 -20.2184 -20.2184 -20.0523 -20.0523 -8.4986 -8.4986 1.2133 1.2133 2.0766 2.0766 2.3953 2.3953 4.9801 4.9801 8.1814 8.1814 8.5518 8.5518 12.3376 12.3376 k = 0.3500 0.2021-0.0000 ( 6333 PWs) bands (ev): -48.2502 -48.2502 -41.5571 -41.5571 -41.3774 -41.3774 -20.3634 -20.3634 -20.2190 -20.2190 -20.0522 -20.0522 -8.4960 -8.4960 1.1828 1.1828 2.0545 2.0545 2.4307 2.4307 5.0724 5.0724 8.1330 8.1330 8.4376 8.4376 12.3988 12.3988 k = 0.3600 0.2078-0.0000 ( 6340 PWs) bands (ev): -48.2501 -48.2501 -41.5537 -41.5537 -41.3808 -41.3808 -20.3640 -20.3640 -20.2195 -20.2195 -20.0521 -20.0521 -8.4936 -8.4936 1.1540 1.1540 2.0336 2.0336 2.4653 2.4653 5.1663 5.1663 8.0860 8.0860 8.3221 8.3221 12.4557 12.4557 k = 0.3700 0.2136-0.0000 ( 6334 PWs) bands (ev): -48.2501 -48.2501 -41.5503 -41.5503 -41.3842 -41.3842 -20.3645 -20.3645 -20.2200 -20.2200 -20.0521 -20.0521 -8.4912 -8.4912 1.1269 1.1269 2.0140 2.0140 2.4987 2.4987 5.2620 5.2620 8.0405 8.0405 8.2057 8.2057 12.3837 12.3837 k = 0.3800 0.2194-0.0000 ( 6332 PWs) bands (ev): -48.2500 -48.2500 -41.5469 -41.5469 -41.3875 -41.3875 -20.3650 -20.3650 -20.2205 -20.2205 -20.0520 -20.0520 -8.4890 -8.4890 1.1018 1.1018 1.9956 1.9956 2.5308 2.5308 5.3592 5.3592 7.9969 7.9969 8.0884 8.0884 12.3130 12.3130 k = 0.3900 0.2252-0.0000 ( 6344 PWs) bands (ev): -48.2500 -48.2500 -41.5436 -41.5436 -41.3907 -41.3907 -20.3655 -20.3655 -20.2210 -20.2210 -20.0519 -20.0519 -8.4870 -8.4870 1.0785 1.0785 1.9785 1.9785 2.5613 2.5613 5.4580 5.4580 7.9554 7.9554 7.9707 7.9707 12.2481 12.2481 k = 0.4000 0.2309-0.0000 ( 6336 PWs) bands (ev): -48.2500 -48.2500 -41.5405 -41.5405 -41.3939 -41.3939 -20.3660 -20.3660 -20.2214 -20.2214 -20.0518 -20.0518 -8.4851 -8.4851 1.0571 1.0571 1.9628 1.9628 2.5901 2.5901 5.5582 5.5582 7.8526 7.8526 7.9163 7.9163 12.1890 12.1890 k = 0.4100 0.2367-0.0000 ( 6330 PWs) bands (ev): -48.2499 -48.2499 -41.5374 -41.5374 -41.3969 -41.3969 -20.3664 -20.3664 -20.2218 -20.2218 -20.0517 -20.0517 -8.4834 -8.4834 1.0376 1.0376 1.9485 1.9485 2.6169 2.6169 5.6598 5.6598 7.7345 7.7345 7.8799 7.8799 12.1356 12.1356 k = 0.4200 0.2425-0.0000 ( 6326 PWs) bands (ev): -48.2499 -48.2499 -41.5346 -41.5346 -41.3997 -41.3997 -20.3668 -20.3668 -20.2221 -20.2221 -20.0517 -20.0517 -8.4818 -8.4818 1.0202 1.0202 1.9356 1.9356 2.6416 2.6416 5.7627 5.7627 7.6165 7.6165 7.8465 7.8465 12.0880 12.0880 k = 0.4300 0.2483-0.0000 ( 6332 PWs) bands (ev): -48.2499 -48.2499 -41.5319 -41.5319 -41.4023 -41.4023 -20.3671 -20.3671 -20.2224 -20.2224 -20.0516 -20.0516 -8.4804 -8.4804 1.0047 1.0047 1.9242 1.9242 2.6639 2.6639 5.8666 5.8666 7.4990 7.4990 7.8163 7.8163 12.0460 12.0460 k = 0.4400 0.2540-0.0000 ( 6324 PWs) bands (ev): -48.2498 -48.2498 -41.5295 -41.5295 -41.4047 -41.4047 -20.3674 -20.3674 -20.2227 -20.2227 -20.0516 -20.0516 -8.4792 -8.4792 0.9913 0.9913 1.9143 1.9143 2.6836 2.6836 5.9713 5.9713 7.3823 7.3823 7.7896 7.7896 12.0098 12.0098 k = 0.4500 0.2598-0.0000 ( 6330 PWs) bands (ev): -48.2498 -48.2498 -41.5274 -41.5274 -41.4068 -41.4068 -20.3677 -20.3677 -20.2229 -20.2229 -20.0515 -20.0515 -8.4781 -8.4781 0.9798 0.9798 1.9058 1.9058 2.7006 2.7006 6.0765 6.0765 7.2669 7.2669 7.7665 7.7665 11.9791 11.9791 k = 0.4600 0.2656-0.0000 ( 6338 PWs) bands (ev): -48.2498 -48.2498 -41.5256 -41.5256 -41.4086 -41.4086 -20.3679 -20.3679 -20.2231 -20.2231 -20.0515 -20.0515 -8.4773 -8.4773 0.9705 0.9705 1.8989 1.8989 2.7148 2.7148 6.1814 6.1814 7.1536 7.1536 7.7474 7.7474 11.9541 11.9541 k = 0.4700 0.2714-0.0000 ( 6338 PWs) bands (ev): -48.2498 -48.2498 -41.5241 -41.5241 -41.4100 -41.4100 -20.3681 -20.3681 -20.2232 -20.2232 -20.0515 -20.0515 -8.4766 -8.4766 0.9632 0.9632 1.8934 1.8934 2.7259 2.7259 6.2845 6.2845 7.0439 7.0439 7.7323 7.7323 11.9346 11.9346 k = 0.4800 0.2771-0.0000 ( 6334 PWs) bands (ev): -48.2498 -48.2498 -41.5230 -41.5230 -41.4111 -41.4111 -20.3682 -20.3682 -20.2233 -20.2233 -20.0514 -20.0514 -8.4761 -8.4761 0.9580 0.9580 1.8896 1.8896 2.7340 2.7340 6.3822 6.3822 6.9414 6.9414 7.7215 7.7215 11.9208 11.9208 k = 0.4900 0.2829-0.0000 ( 6330 PWs) bands (ev): -48.2498 -48.2498 -41.5224 -41.5224 -41.4117 -41.4117 -20.3682 -20.3682 -20.2234 -20.2234 -20.0514 -20.0514 -8.4758 -8.4758 0.9548 0.9548 1.8872 1.8872 2.7388 2.7388 6.4642 6.4642 6.8566 6.8566 7.7149 7.7149 11.9124 11.9124 k = 0.5000 0.2887-0.0000 ( 6336 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0514 -20.0514 -8.4757 -8.4757 0.9538 0.9538 1.8865 1.8865 2.7404 2.7404 6.5010 6.5010 6.8188 6.8188 7.7127 7.7127 11.9097 11.9097 k = 0.5000 0.2887-0.0000 ( 6336 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0514 -20.0514 -8.4757 -8.4757 0.9538 0.9538 1.8865 1.8865 2.7404 2.7404 6.5010 6.5010 6.8188 6.8188 7.7127 7.7127 11.9097 11.9097 k = 0.4943 0.2986-0.0000 ( 6332 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0514 -20.0514 -8.4757 -8.4757 0.9541 0.9541 1.8851 1.8851 2.7408 2.7408 6.5036 6.5036 6.8195 6.8195 7.7142 7.7142 11.9000 11.9000 k = 0.4885 0.3086-0.0000 ( 6328 PWs) bands (ev): -48.2498 -48.2498 -41.5219 -41.5219 -41.4122 -41.4122 -20.3683 -20.3683 -20.2235 -20.2235 -20.0514 -20.0514 -8.4756 -8.4756 0.9552 0.9552 1.8809 1.8809 2.7419 2.7419 6.5115 6.5115 6.8216 6.8216 7.7186 7.7186 11.8715 11.8715 k = 0.4828 0.3185-0.0000 ( 6330 PWs) bands (ev): -48.2498 -48.2498 -41.5215 -41.5215 -41.4126 -41.4126 -20.3683 -20.3683 -20.2235 -20.2235 -20.0514 -20.0514 -8.4755 -8.4755 0.9570 0.9570 1.8740 1.8740 2.7438 2.7438 6.5246 6.5246 6.8250 6.8250 7.7260 7.7260 11.8251 11.8251 k = 0.4770 0.3285-0.0000 ( 6330 PWs) bands (ev): -48.2498 -48.2498 -41.5210 -41.5210 -41.4131 -41.4131 -20.3683 -20.3683 -20.2236 -20.2236 -20.0514 -20.0514 -8.4753 -8.4753 0.9595 0.9595 1.8645 1.8645 2.7464 2.7464 6.5428 6.5428 6.8299 6.8299 7.7364 7.7364 11.7625 11.7625 k = 0.4713 0.3384-0.0000 ( 6324 PWs) bands (ev): -48.2498 -48.2498 -41.5204 -41.5204 -41.4137 -41.4137 -20.3683 -20.3683 -20.2237 -20.2237 -20.0514 -20.0514 -8.4751 -8.4751 0.9627 0.9627 1.8524 1.8524 2.7497 2.7497 6.5660 6.5660 6.8361 6.8361 7.7497 7.7497 11.6855 11.6855 k = 0.4655 0.3484-0.0000 ( 6324 PWs) bands (ev): -48.2498 -48.2498 -41.5196 -41.5196 -41.4145 -41.4145 -20.3684 -20.3684 -20.2238 -20.2238 -20.0514 -20.0514 -8.4749 -8.4749 0.9666 0.9666 1.8379 1.8379 2.7536 2.7536 6.5939 6.5939 6.8438 6.8438 7.7659 7.7659 11.5964 11.5964 k = 0.4598 0.3584-0.0000 ( 6322 PWs) bands (ev): -48.2497 -48.2497 -41.5187 -41.5187 -41.4154 -41.4154 -20.3684 -20.3684 -20.2240 -20.2240 -20.0514 -20.0514 -8.4746 -8.4746 0.9712 0.9712 1.8212 1.8212 2.7583 2.7583 6.6265 6.6265 6.8529 6.8529 7.7851 7.7851 11.4970 11.4970 k = 0.4540 0.3683-0.0000 ( 6316 PWs) bands (ev): -48.2497 -48.2497 -41.5176 -41.5176 -41.4165 -41.4165 -20.3684 -20.3684 -20.2242 -20.2242 -20.0514 -20.0514 -8.4742 -8.4742 0.9765 0.9765 1.8023 1.8023 2.7635 2.7635 6.6634 6.6634 6.8634 6.8634 7.8073 7.8073 11.3892 11.3892 k = 0.4483 0.3783-0.0000 ( 6314 PWs) bands (ev): -48.2497 -48.2497 -41.5164 -41.5164 -41.4177 -41.4177 -20.3685 -20.3685 -20.2243 -20.2243 -20.0513 -20.0513 -8.4738 -8.4738 0.9826 0.9826 1.7815 1.7815 2.7694 2.7694 6.7044 6.7044 6.8754 6.8754 7.8324 7.8324 11.2749 11.2749 k = 0.4425 0.3882-0.0000 ( 6308 PWs) bands (ev): -48.2497 -48.2497 -41.5150 -41.5150 -41.4190 -41.4190 -20.3685 -20.3685 -20.2245 -20.2245 -20.0513 -20.0513 -8.4734 -8.4734 0.9893 0.9893 1.7590 1.7590 2.7757 2.7757 6.7493 6.7493 6.8888 6.8888 7.8605 7.8605 11.1554 11.1554 k = 0.4368 0.3982-0.0000 ( 6314 PWs) bands (ev): -48.2497 -48.2497 -41.5136 -41.5136 -41.4205 -41.4205 -20.3686 -20.3686 -20.2247 -20.2247 -20.0513 -20.0513 -8.4730 -8.4730 0.9968 0.9968 1.7349 1.7349 2.7826 2.7826 6.7976 6.7976 6.9038 6.9038 7.8915 7.8915 11.0322 11.0322 k = 0.4310 0.4081-0.0000 ( 6318 PWs) bands (ev): -48.2497 -48.2497 -41.5119 -41.5119 -41.4221 -41.4221 -20.3686 -20.3686 -20.2249 -20.2249 -20.0513 -20.0513 -8.4725 -8.4725 1.0049 1.0049 1.7095 1.7095 2.7899 2.7899 6.8490 6.8490 6.9202 6.9202 7.9255 7.9255 10.9062 10.9062 k = 0.4253 0.4181-0.0000 ( 6315 PWs) bands (ev): -48.2497 -48.2497 -41.5102 -41.5102 -41.4238 -41.4238 -20.3687 -20.3687 -20.2252 -20.2252 -20.0513 -20.0513 -8.4720 -8.4720 1.0138 1.0138 1.6829 1.6829 2.7975 2.7975 6.9031 6.9031 6.9383 6.9383 7.9624 7.9624 10.7786 10.7786 k = 0.4195 0.4280-0.0000 ( 6315 PWs) bands (ev): -48.2497 -48.2497 -41.5083 -41.5083 -41.4257 -41.4257 -20.3687 -20.3687 -20.2254 -20.2254 -20.0513 -20.0513 -8.4715 -8.4715 1.0234 1.0234 1.6554 1.6554 2.8055 2.8055 6.9564 6.9564 6.9611 6.9611 8.0023 8.0023 10.6500 10.6500 k = 0.4138 0.4380-0.0000 ( 6315 PWs) bands (ev): -48.2497 -48.2497 -41.5063 -41.5063 -41.4277 -41.4277 -20.3688 -20.3688 -20.2256 -20.2256 -20.0512 -20.0512 -8.4710 -8.4710 1.0336 1.0336 1.6272 1.6272 2.8137 2.8137 6.9787 6.9787 7.0181 7.0181 8.0452 8.0452 10.5213 10.5213 k = 0.4080 0.4479-0.0000 ( 6335 PWs) bands (ev): -48.2497 -48.2497 -41.5042 -41.5042 -41.4298 -41.4298 -20.3689 -20.3689 -20.2259 -20.2259 -20.0512 -20.0512 -8.4704 -8.4704 1.0446 1.0446 1.5984 1.5984 2.8220 2.8220 7.0015 7.0015 7.0776 7.0776 8.0909 8.0909 10.3931 10.3931 k = 0.4023 0.4579-0.0000 ( 6331 PWs) bands (ev): -48.2496 -48.2496 -41.5020 -41.5020 -41.4320 -41.4320 -20.3689 -20.3689 -20.2261 -20.2261 -20.0512 -20.0512 -8.4699 -8.4699 1.0563 1.0563 1.5693 1.5693 2.8304 2.8304 7.0259 7.0259 7.1377 7.1377 8.1397 8.1397 10.2658 10.2658 k = 0.3966 0.4679-0.0000 ( 6331 PWs) bands (ev): -48.2496 -48.2496 -41.4996 -41.4996 -41.4343 -41.4343 -20.3690 -20.3690 -20.2263 -20.2263 -20.0512 -20.0512 -8.4694 -8.4694 1.0687 1.0687 1.5400 1.5400 2.8388 2.8388 7.0519 7.0519 7.1976 7.1976 8.1914 8.1914 10.1401 10.1401 k = 0.3908 0.4778-0.0000 ( 6331 PWs) bands (ev): -48.2496 -48.2496 -41.4972 -41.4972 -41.4368 -41.4368 -20.3691 -20.3691 -20.2265 -20.2265 -20.0512 -20.0512 -8.4689 -8.4689 1.0818 1.0818 1.5108 1.5108 2.8470 2.8470 7.0796 7.0796 7.2566 7.2566 8.2460 8.2460 10.0163 10.0163 k = 0.3851 0.4878-0.0000 ( 6335 PWs) bands (ev): -48.2496 -48.2496 -41.4946 -41.4946 -41.4394 -41.4394 -20.3692 -20.3692 -20.2267 -20.2267 -20.0511 -20.0511 -8.4684 -8.4684 1.0956 1.0956 1.4817 1.4817 2.8550 2.8550 7.1090 7.1090 7.3134 7.3134 8.3036 8.3036 9.8948 9.8948 k = 0.3793 0.4977-0.0000 ( 6329 PWs) bands (ev): -48.2496 -48.2496 -41.4919 -41.4919 -41.4420 -41.4420 -20.3692 -20.3692 -20.2269 -20.2269 -20.0511 -20.0511 -8.4679 -8.4679 1.1101 1.1101 1.4530 1.4530 2.8627 2.8627 7.1401 7.1401 7.3668 7.3668 8.3642 8.3642 9.7760 9.7760 k = 0.3736 0.5077-0.0000 ( 6325 PWs) bands (ev): -48.2496 -48.2496 -41.4891 -41.4891 -41.4448 -41.4448 -20.3693 -20.3693 -20.2271 -20.2271 -20.0511 -20.0511 -8.4675 -8.4675 1.1253 1.1253 1.4247 1.4247 2.8699 2.8699 7.1730 7.1730 7.4153 7.4153 8.4277 8.4277 9.6601 9.6601 k = 0.3678 0.5176-0.0000 ( 6317 PWs) bands (ev): -48.2496 -48.2496 -41.4862 -41.4862 -41.4477 -41.4477 -20.3694 -20.3694 -20.2273 -20.2273 -20.0511 -20.0511 -8.4671 -8.4671 1.1413 1.1413 1.3971 1.3971 2.8766 2.8766 7.2076 7.2076 7.4571 7.4571 8.4941 8.4941 9.5476 9.5476 k = 0.3621 0.5276-0.0000 ( 6319 PWs) bands (ev): -48.2496 -48.2496 -41.4832 -41.4832 -41.4507 -41.4507 -20.3694 -20.3694 -20.2274 -20.2274 -20.0511 -20.0511 -8.4667 -8.4667 1.1579 1.1579 1.3703 1.3703 2.8826 2.8826 7.2441 7.2441 7.4902 7.4902 8.5635 8.5635 9.4385 9.4385 k = 0.3563 0.5375-0.0000 ( 6311 PWs) bands (ev): -48.2496 -48.2496 -41.4801 -41.4801 -41.4538 -41.4538 -20.3695 -20.3695 -20.2275 -20.2275 -20.0511 -20.0511 -8.4664 -8.4664 1.1752 1.1752 1.3444 1.3444 2.8877 2.8877 7.2823 7.2823 7.5122 7.5122 8.6358 8.6358 9.3333 9.3333 k = 0.3506 0.5475-0.0000 ( 6303 PWs) bands (ev): -48.2495 -48.2495 -41.4769 -41.4769 -41.4569 -41.4569 -20.3695 -20.3695 -20.2276 -20.2276 -20.0510 -20.0510 -8.4661 -8.4661 1.1932 1.1932 1.3195 1.3195 2.8920 2.8920 7.3224 7.3224 7.5210 7.5210 8.7111 8.7111 9.2320 9.2320 k = 0.3448 0.5574-0.0000 ( 6299 PWs) bands (ev): -48.2495 -48.2495 -41.4737 -41.4737 -41.4602 -41.4602 -20.3695 -20.3695 -20.2277 -20.2277 -20.0510 -20.0510 -8.4660 -8.4660 1.2119 1.2119 1.2957 1.2957 2.8951 2.8951 7.3643 7.3643 7.5149 7.5149 8.7893 8.7893 9.1351 9.1351 k = 0.3391 0.5674-0.0000 ( 6301 PWs) bands (ev): -48.2495 -48.2495 -41.4703 -41.4703 -41.4635 -41.4635 -20.3695 -20.3695 -20.2277 -20.2277 -20.0510 -20.0510 -8.4658 -8.4658 1.2312 1.2312 1.2733 1.2733 2.8971 2.8971 7.4080 7.4080 7.4926 7.4926 8.8705 8.8705 9.0425 9.0425 k = 0.3333 0.5774-0.0000 ( 6297 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0510 -20.0510 -8.4658 -8.4658 1.2481 1.2481 1.2554 1.2554 2.8978 2.8978 7.4498 7.4498 7.4578 7.4578 8.9546 8.9546 8.9546 8.9546 k = 0.3333 0.5774-0.0000 ( 6297 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0510 -20.0510 -8.4658 -8.4658 1.2481 1.2481 1.2554 1.2554 2.8978 2.8978 7.4498 7.4498 7.4578 7.4578 8.9546 8.9546 8.9546 8.9546 k = 0.3276 0.5674-0.0000 ( 6301 PWs) bands (ev): -48.2495 -48.2495 -41.4704 -41.4704 -41.4634 -41.4634 -20.3695 -20.3695 -20.2277 -20.2277 -20.0510 -20.0510 -8.4658 -8.4658 1.2316 1.2316 1.2730 1.2730 2.8971 2.8971 7.3996 7.3996 7.5015 7.5015 8.8714 8.8714 9.0416 9.0416 k = 0.3218 0.5574-0.0000 ( 6301 PWs) bands (ev): -48.2495 -48.2495 -41.4740 -41.4740 -41.4599 -41.4599 -20.3695 -20.3695 -20.2277 -20.2277 -20.0510 -20.0510 -8.4660 -8.4660 1.2135 1.2135 1.2944 1.2944 2.8948 2.8948 7.3318 7.3318 7.5507 7.5507 8.7932 8.7932 9.1316 9.1316 k = 0.3161 0.5475-0.0000 ( 6309 PWs) bands (ev): -48.2495 -48.2495 -41.4776 -41.4776 -41.4563 -41.4563 -20.3695 -20.3695 -20.2276 -20.2276 -20.0511 -20.0511 -8.4662 -8.4662 1.1968 1.1968 1.3167 1.3167 2.8909 2.8909 7.2524 7.2524 7.6019 7.6019 8.7200 8.7200 9.2245 9.2245 k = 0.3103 0.5375-0.0000 ( 6313 PWs) bands (ev): -48.2496 -48.2496 -41.4813 -41.4813 -41.4526 -41.4526 -20.3694 -20.3694 -20.2275 -20.2275 -20.0511 -20.0511 -8.4665 -8.4665 1.1817 1.1817 1.3397 1.3397 2.8853 2.8853 7.1634 7.1634 7.6550 7.6550 8.6521 8.6521 9.3203 9.3203 k = 0.3046 0.5276-0.0000 ( 6315 PWs) bands (ev): -48.2496 -48.2496 -41.4850 -41.4850 -41.4489 -41.4489 -20.3693 -20.3693 -20.2273 -20.2273 -20.0511 -20.0511 -8.4670 -8.4670 1.1684 1.1684 1.3634 1.3634 2.8779 2.8779 7.0669 7.0669 7.7099 7.7099 8.5894 8.5894 9.4191 9.4191 k = 0.2989 0.5176-0.0000 ( 6307 PWs) bands (ev): -48.2496 -48.2496 -41.4888 -41.4888 -41.4451 -41.4451 -20.3692 -20.3692 -20.2272 -20.2272 -20.0511 -20.0511 -8.4675 -8.4675 1.1568 1.1568 1.3879 1.3879 2.8685 2.8685 6.9647 6.9647 7.7666 7.7666 8.5321 8.5321 9.5208 9.5208 k = 0.2931 0.5077-0.0000 ( 6317 PWs) bands (ev): -48.2496 -48.2496 -41.4926 -41.4926 -41.4413 -41.4413 -20.3691 -20.3691 -20.2270 -20.2270 -20.0511 -20.0511 -8.4682 -8.4682 1.1471 1.1471 1.4130 1.4130 2.8573 2.8573 6.8583 6.8583 7.8252 7.8252 8.4801 8.4801 9.6255 9.6255 k = 0.2874 0.4977-0.0000 ( 6321 PWs) bands (ev): -48.2496 -48.2496 -41.4965 -41.4965 -41.4375 -41.4375 -20.3689 -20.3689 -20.2267 -20.2267 -20.0512 -20.0512 -8.4689 -8.4689 1.1392 1.1392 1.4389 1.4389 2.8440 2.8440 6.7490 6.7490 7.8855 7.8855 8.4336 8.4336 9.7330 9.7330 k = 0.2816 0.4878-0.0000 ( 6325 PWs) bands (ev): -48.2496 -48.2496 -41.5004 -41.5004 -41.4336 -41.4336 -20.3688 -20.3688 -20.2265 -20.2265 -20.0512 -20.0512 -8.4698 -8.4698 1.1332 1.1332 1.4654 1.4654 2.8288 2.8288 6.6376 6.6376 7.9475 7.9475 8.3925 8.3925 9.8435 9.8435 k = 0.2759 0.4778-0.0000 ( 6333 PWs) bands (ev): -48.2497 -48.2497 -41.5043 -41.5043 -41.4297 -41.4297 -20.3686 -20.3686 -20.2262 -20.2262 -20.0512 -20.0512 -8.4709 -8.4709 1.1292 1.1292 1.4927 1.4927 2.8116 2.8116 6.5250 6.5250 8.0113 8.0113 8.3568 8.3568 9.9569 9.9569 k = 0.2701 0.4679-0.0000 ( 6331 PWs) bands (ev): -48.2497 -48.2497 -41.5083 -41.5083 -41.4257 -41.4257 -20.3683 -20.3683 -20.2258 -20.2258 -20.0513 -20.0513 -8.4720 -8.4720 1.1272 1.1272 1.5207 1.5207 2.7923 2.7923 6.4119 6.4119 8.0767 8.0767 8.3265 8.3265 10.0733 10.0733 k = 0.2644 0.4579-0.0000 ( 6339 PWs) bands (ev): -48.2497 -48.2497 -41.5123 -41.5123 -41.4218 -41.4218 -20.3680 -20.3680 -20.2254 -20.2254 -20.0513 -20.0513 -8.4733 -8.4733 1.1272 1.1272 1.5493 1.5493 2.7711 2.7711 6.2986 6.2986 8.1437 8.1437 8.3015 8.3015 10.1957 10.1960 k = 0.2586 0.4479-0.0000 ( 6339 PWs) bands (ev): -48.2497 -48.2497 -41.5163 -41.5163 -41.4178 -41.4178 -20.3677 -20.3677 -20.2251 -20.2251 -20.0514 -20.0514 -8.4747 -8.4747 1.1293 1.1293 1.5786 1.5786 2.7480 2.7480 6.1856 6.1856 8.2122 8.2122 8.2817 8.2817 10.2902 10.2902 k = 0.2529 0.4380-0.0000 ( 6335 PWs) bands (ev): -48.2498 -48.2498 -41.5203 -41.5203 -41.4138 -41.4138 -20.3674 -20.3674 -20.2246 -20.2246 -20.0515 -20.0515 -8.4762 -8.4762 1.1334 1.1334 1.6085 1.6085 2.7231 2.7231 6.0732 6.0732 8.2669 8.2669 8.2822 8.2822 10.3842 10.3842 k = 0.2471 0.4280-0.0000 ( 6331 PWs) bands (ev): -48.2498 -48.2498 -41.5243 -41.5243 -41.4099 -41.4099 -20.3671 -20.3671 -20.2242 -20.2242 -20.0515 -20.0515 -8.4779 -8.4779 1.1396 1.1396 1.6392 1.6392 2.6964 2.6964 5.9617 5.9617 8.2571 8.2571 8.3535 8.3535 10.4774 10.4774 k = 0.2414 0.4181-0.0000 ( 6331 PWs) bands (ev): -48.2498 -48.2498 -41.5283 -41.5283 -41.4059 -41.4059 -20.3667 -20.3667 -20.2237 -20.2237 -20.0516 -20.0516 -8.4797 -8.4797 1.1479 1.1479 1.6704 1.6704 2.6680 2.6680 5.8514 5.8514 8.2521 8.2521 8.4261 8.4261 10.5690 10.5690 k = 0.2356 0.4081-0.0000 ( 6341 PWs) bands (ev): -48.2499 -48.2499 -41.5323 -41.5323 -41.4019 -41.4019 -20.3662 -20.3662 -20.2232 -20.2232 -20.0517 -20.0517 -8.4816 -8.4816 1.1582 1.1582 1.7022 1.7022 2.6381 2.6381 5.7423 5.7423 8.2516 8.2516 8.4998 8.4998 10.6584 10.6584 k = 0.2299 0.3982-0.0000 ( 6341 PWs) bands (ev): -48.2499 -48.2499 -41.5363 -41.5363 -41.3980 -41.3980 -20.3658 -20.3658 -20.2226 -20.2226 -20.0518 -20.0518 -8.4837 -8.4837 1.1707 1.1707 1.7347 1.7347 2.6068 2.6068 5.6347 5.6347 8.2556 8.2556 8.5745 8.5745 10.7447 10.7447 k = 0.2241 0.3882-0.0000 ( 6337 PWs) bands (ev): -48.2500 -48.2500 -41.5403 -41.5403 -41.3941 -41.3941 -20.3653 -20.3653 -20.2221 -20.2221 -20.0519 -20.0519 -8.4858 -8.4858 1.1852 1.1852 1.7677 1.7677 2.5741 2.5741 5.5286 5.5286 8.2638 8.2638 8.6502 8.6502 10.8272 10.8272 k = 0.2184 0.3783-0.0000 ( 6337 PWs) bands (ev): -48.2500 -48.2500 -41.5442 -41.5442 -41.3902 -41.3902 -20.3648 -20.3648 -20.2215 -20.2215 -20.0519 -20.0519 -8.4881 -8.4881 1.2017 1.2017 1.8013 1.8013 2.5403 2.5403 5.4242 5.4242 8.2759 8.2759 8.7266 8.7266 10.9051 10.9051 k = 0.2126 0.3683-0.0000 ( 6337 PWs) bands (ev): -48.2501 -48.2501 -41.5481 -41.5481 -41.3863 -41.3863 -20.3643 -20.3643 -20.2209 -20.2209 -20.0520 -20.0520 -8.4905 -8.4905 1.2203 1.2203 1.8354 1.8354 2.5055 2.5055 5.3216 5.3216 8.2917 8.2917 8.8036 8.8036 10.9776 10.9776 k = 0.2069 0.3584-0.0000 ( 6329 PWs) bands (ev): -48.2501 -48.2501 -41.5520 -41.5520 -41.3824 -41.3824 -20.3637 -20.3637 -20.2202 -20.2202 -20.0521 -20.0521 -8.4930 -8.4930 1.2410 1.2410 1.8700 1.8700 2.4698 2.4698 5.2208 5.2208 8.3111 8.3111 8.8809 8.8809 11.0440 11.0440 k = 0.2011 0.3484-0.0000 ( 6319 PWs) bands (ev): -48.2502 -48.2502 -41.5559 -41.5559 -41.3786 -41.3786 -20.3631 -20.3631 -20.2196 -20.2196 -20.0522 -20.0522 -8.4956 -8.4956 1.2636 1.2636 1.9050 1.9050 2.4334 2.4334 5.1219 5.1219 8.3337 8.3337 8.9585 8.9585 11.1036 11.1036 k = 0.1954 0.3384-0.0000 ( 6327 PWs) bands (ev): -48.2502 -48.2502 -41.5597 -41.5597 -41.3749 -41.3749 -20.3625 -20.3625 -20.2189 -20.2189 -20.0524 -20.0524 -8.4984 -8.4984 1.2882 1.2882 1.9404 1.9404 2.3964 2.3964 5.0249 5.0249 8.3593 8.3593 9.0360 9.0360 11.1555 11.1555 k = 0.1897 0.3285-0.0000 ( 6327 PWs) bands (ev): -48.2503 -48.2503 -41.5634 -41.5634 -41.3712 -41.3712 -20.3619 -20.3619 -20.2182 -20.2182 -20.0525 -20.0525 -8.5011 -8.5011 1.3147 1.3147 1.9762 1.9762 2.3589 2.3589 4.9299 4.9299 8.3876 8.3876 9.1132 9.1132 11.1994 11.1994 k = 0.1839 0.3185-0.0000 ( 6307 PWs) bands (ev): -48.2503 -48.2503 -41.5671 -41.5671 -41.3675 -41.3675 -20.3613 -20.3613 -20.2175 -20.2175 -20.0526 -20.0526 -8.5040 -8.5040 1.3431 1.3431 2.0123 2.0123 2.3212 2.3212 4.8370 4.8370 8.4184 8.4184 9.1899 9.1899 11.2348 11.2348 k = 0.1782 0.3086-0.0000 ( 6307 PWs) bands (ev): -48.2504 -48.2504 -41.5708 -41.5708 -41.3639 -41.3639 -20.3606 -20.3606 -20.2168 -20.2168 -20.0527 -20.0527 -8.5070 -8.5070 1.3733 1.3733 2.0487 2.0487 2.2833 2.2833 4.7461 4.7461 8.4514 8.4514 9.2658 9.2658 11.2614 11.2614 k = 0.1724 0.2986-0.0000 ( 6311 PWs) bands (ev): -48.2504 -48.2504 -41.5744 -41.5744 -41.3604 -41.3604 -20.3599 -20.3599 -20.2161 -20.2161 -20.0528 -20.0528 -8.5100 -8.5100 1.4053 1.4053 2.0853 2.0853 2.2455 2.2455 4.6572 4.6572 8.4863 8.4863 9.3405 9.3405 11.2791 11.2791 k = 0.1667 0.2887-0.0000 ( 6305 PWs) bands (ev): -48.2505 -48.2505 -41.5779 -41.5779 -41.3569 -41.3569 -20.3593 -20.3593 -20.2154 -20.2154 -20.0529 -20.0529 -8.5130 -8.5130 1.4390 1.4390 2.1221 2.1221 2.2077 2.2077 4.5704 4.5704 8.5229 8.5229 9.4139 9.4139 11.2880 11.2880 k = 0.1609 0.2787-0.0000 ( 6303 PWs) bands (ev): -48.2505 -48.2505 -41.5814 -41.5814 -41.3535 -41.3535 -20.3586 -20.3586 -20.2146 -20.2146 -20.0530 -20.0530 -8.5161 -8.5161 1.4743 1.4743 2.1582 2.1582 2.1710 2.1710 4.4857 4.4857 8.5609 8.5609 9.4855 9.4855 11.2883 11.2883 k = 0.1552 0.2688-0.0000 ( 6303 PWs) bands (ev): -48.2506 -48.2506 -41.5847 -41.5847 -41.3502 -41.3502 -20.3579 -20.3579 -20.2139 -20.2139 -20.0532 -20.0532 -8.5193 -8.5193 1.5113 1.5113 2.1328 2.1328 2.1961 2.1961 4.4031 4.4031 8.6001 8.6001 9.5549 9.5549 11.2803 11.2803 k = 0.1494 0.2588-0.0000 ( 6307 PWs) bands (ev): -48.2507 -48.2507 -41.5880 -41.5880 -41.3469 -41.3469 -20.3572 -20.3572 -20.2131 -20.2131 -20.0533 -20.0533 -8.5224 -8.5224 1.5497 1.5497 2.0962 2.0962 2.2329 2.2329 4.3226 4.3226 8.6402 8.6402 9.6220 9.6220 11.2645 11.2645 k = 0.1437 0.2489-0.0000 ( 6299 PWs) bands (ev): -48.2507 -48.2507 -41.5913 -41.5913 -41.3438 -41.3438 -20.3565 -20.3565 -20.2124 -20.2124 -20.0534 -20.0534 -8.5256 -8.5256 1.5896 1.5896 2.0601 2.0601 2.2696 2.2696 4.2441 4.2441 8.6810 8.6810 9.6863 9.6863 11.2413 11.2413 k = 0.1379 0.2389-0.0000 ( 6299 PWs) bands (ev): -48.2508 -48.2508 -41.5944 -41.5944 -41.3407 -41.3407 -20.3558 -20.3558 -20.2117 -20.2117 -20.0535 -20.0535 -8.5287 -8.5287 1.6309 1.6309 2.0248 2.0248 2.3061 2.3061 4.1676 4.1676 8.7222 8.7222 9.7474 9.7474 11.2115 11.2115 k = 0.1322 0.2289-0.0000 ( 6297 PWs) bands (ev): -48.2508 -48.2508 -41.5974 -41.5974 -41.3378 -41.3378 -20.3551 -20.3551 -20.2109 -20.2109 -20.0536 -20.0536 -8.5319 -8.5319 1.6733 1.6733 1.9902 1.9902 2.3423 2.3423 4.0932 4.0932 8.7636 8.7636 9.8052 9.8052 11.1755 11.1755 k = 0.1264 0.2190-0.0000 ( 6293 PWs) bands (ev): -48.2509 -48.2509 -41.6003 -41.6003 -41.3349 -41.3349 -20.3544 -20.3544 -20.2102 -20.2102 -20.0537 -20.0537 -8.5350 -8.5350 1.7170 1.7170 1.9565 1.9565 2.3782 2.3782 4.0208 4.0208 8.8049 8.8049 9.8592 9.8592 11.1341 11.1341 k = 0.1207 0.2090-0.0000 ( 6289 PWs) bands (ev): -48.2510 -48.2510 -41.6032 -41.6032 -41.3321 -41.3321 -20.3537 -20.3537 -20.2095 -20.2095 -20.0539 -20.0539 -8.5381 -8.5381 1.7617 1.7617 1.9238 1.9238 2.4135 2.4135 3.9503 3.9503 8.8460 8.8460 9.9093 9.9093 11.0880 11.0880 k = 0.1149 0.1991-0.0000 ( 6291 PWs) bands (ev): -48.2510 -48.2510 -41.6059 -41.6059 -41.3294 -41.3294 -20.3531 -20.3531 -20.2088 -20.2088 -20.0540 -20.0540 -8.5411 -8.5411 1.8074 1.8074 1.8921 1.8921 2.4483 2.4483 3.8818 3.8818 8.8865 8.8865 9.9553 9.9553 11.0379 11.0379 k = 0.1092 0.1891-0.0000 ( 6289 PWs) bands (ev): -48.2511 -48.2511 -41.6085 -41.6085 -41.3269 -41.3269 -20.3524 -20.3524 -20.2081 -20.2081 -20.0541 -20.0541 -8.5441 -8.5441 1.8534 1.8534 1.8620 1.8620 2.4824 2.4824 3.8151 3.8151 8.9264 8.9264 9.9970 9.9970 10.9845 10.9845 k = 0.1034 0.1792-0.0000 ( 6297 PWs) bands (ev): -48.2511 -48.2511 -41.6110 -41.6110 -41.3244 -41.3244 -20.3518 -20.3518 -20.2074 -20.2074 -20.0542 -20.0542 -8.5470 -8.5470 1.8321 1.8321 1.9014 1.9014 2.5156 2.5156 3.7503 3.7503 8.9655 8.9655 10.0344 10.0344 10.9286 10.9286 k = 0.0977 0.1692-0.0000 ( 6293 PWs) bands (ev): -48.2512 -48.2512 -41.6134 -41.6134 -41.3221 -41.3221 -20.3512 -20.3512 -20.2067 -20.2067 -20.0543 -20.0543 -8.5498 -8.5498 1.8040 1.8040 1.9493 1.9493 2.5480 2.5480 3.6872 3.6872 9.0034 9.0034 10.0674 10.0674 10.8709 10.8709 k = 0.0920 0.1593-0.0000 ( 6293 PWs) bands (ev): -48.2512 -48.2512 -41.6157 -41.6157 -41.3199 -41.3199 -20.3506 -20.3506 -20.2061 -20.2061 -20.0544 -20.0544 -8.5526 -8.5526 1.7772 1.7772 1.9978 1.9978 2.5794 2.5794 3.6258 3.6258 9.0401 9.0401 10.0961 10.0961 10.8122 10.8122 k = 0.0862 0.1493-0.0000 ( 6283 PWs) bands (ev): -48.2513 -48.2513 -41.6178 -41.6178 -41.3178 -41.3178 -20.3501 -20.3501 -20.2055 -20.2055 -20.0545 -20.0545 -8.5552 -8.5552 1.7518 1.7518 2.0468 2.0468 2.6096 2.6096 3.5661 3.5661 9.0754 9.0754 10.1208 10.1208 10.7531 10.7531 k = 0.0805 0.1394-0.0000 ( 6279 PWs) bands (ev): -48.2513 -48.2513 -41.6198 -41.6198 -41.3158 -41.3158 -20.3495 -20.3495 -20.2049 -20.2049 -20.0546 -20.0546 -8.5577 -8.5577 1.7278 1.7278 2.0960 2.0960 2.6386 2.6386 3.5079 3.5079 9.1091 9.1091 10.1415 10.1415 10.6944 10.6944 k = 0.0747 0.1294-0.0000 ( 6285 PWs) bands (ev): -48.2514 -48.2514 -41.6217 -41.6217 -41.3140 -41.3140 -20.3490 -20.3490 -20.2043 -20.2043 -20.0546 -20.0546 -8.5601 -8.5601 1.7053 1.7053 2.1456 2.1456 2.6662 2.6662 3.4512 3.4512 9.1410 9.1410 10.1586 10.1586 10.6366 10.6366 k = 0.0690 0.1195-0.0000 ( 6287 PWs) bands (ev): -48.2514 -48.2514 -41.6235 -41.6235 -41.3122 -41.3122 -20.3486 -20.3486 -20.2038 -20.2038 -20.0547 -20.0547 -8.5623 -8.5623 1.6842 1.6842 2.1952 2.1952 2.6923 2.6923 3.3958 3.3958 9.1712 9.1712 10.1724 10.1724 10.5805 10.5805 k = 0.0632 0.1095-0.0000 ( 6295 PWs) bands (ev): -48.2515 -48.2515 -41.6251 -41.6251 -41.3106 -41.3106 -20.3481 -20.3481 -20.2033 -20.2033 -20.0548 -20.0548 -8.5644 -8.5644 1.6648 1.6648 2.2448 2.2448 2.7168 2.7168 3.3418 3.3418 9.1993 9.1993 10.1832 10.1832 10.5266 10.5266 k = 0.0575 0.0995-0.0000 ( 6301 PWs) bands (ev): -48.2515 -48.2515 -41.6266 -41.6266 -41.3092 -41.3092 -20.3477 -20.3477 -20.2028 -20.2028 -20.0549 -20.0549 -8.5664 -8.5664 1.6469 1.6469 2.2944 2.2944 2.7397 2.7397 3.2889 3.2889 9.2254 9.2254 10.1914 10.1914 10.4754 10.4754 k = 0.0517 0.0896-0.0000 ( 6301 PWs) bands (ev): -48.2515 -48.2515 -41.6280 -41.6280 -41.3079 -41.3079 -20.3473 -20.3473 -20.2024 -20.2024 -20.0549 -20.0549 -8.5682 -8.5682 1.6306 1.6306 2.3439 2.3439 2.7607 2.7607 3.2372 3.2372 9.2493 9.2493 10.1974 10.1974 10.4276 10.4276 k = 0.0460 0.0796-0.0000 ( 6301 PWs) bands (ev): -48.2516 -48.2516 -41.6292 -41.6292 -41.3067 -41.3067 -20.3470 -20.3470 -20.2020 -20.2020 -20.0550 -20.0550 -8.5698 -8.5698 1.6160 1.6160 2.3931 2.3931 2.7798 2.7798 3.1864 3.1864 9.2708 9.2708 10.2016 10.2016 10.3835 10.3835 k = 0.0402 0.0697-0.0000 ( 6301 PWs) bands (ev): -48.2516 -48.2516 -41.6303 -41.6303 -41.3056 -41.3056 -20.3467 -20.3467 -20.2017 -20.2017 -20.0550 -20.0550 -8.5713 -8.5713 1.6030 1.6030 2.4419 2.4419 2.7969 2.7969 3.1367 3.1367 9.2901 9.2901 10.2043 10.2043 10.3435 10.3435 k = 0.0345 0.0597-0.0000 ( 6303 PWs) bands (ev): -48.2516 -48.2516 -41.6312 -41.6312 -41.3047 -41.3047 -20.3464 -20.3464 -20.2014 -20.2014 -20.0551 -20.0551 -8.5725 -8.5725 1.5917 1.5917 2.4903 2.4903 2.8119 2.8119 3.0879 3.0879 9.3069 9.3069 10.2058 10.2058 10.3082 10.3082 k = 0.0287 0.0498-0.0000 ( 6303 PWs) bands (ev): -48.2516 -48.2516 -41.6320 -41.6320 -41.3039 -41.3039 -20.3462 -20.3462 -20.2011 -20.2011 -20.0551 -20.0551 -8.5736 -8.5736 1.5821 1.5821 2.5381 2.5381 2.8247 2.8247 3.0400 3.0400 9.3212 9.3212 10.2066 10.2066 10.2777 10.2777 k = 0.0230 0.0398-0.0000 ( 6307 PWs) bands (ev): -48.2516 -48.2516 -41.6327 -41.6327 -41.3033 -41.3033 -20.3460 -20.3460 -20.2009 -20.2009 -20.0551 -20.0551 -8.5745 -8.5745 1.5743 1.5743 2.5849 2.5849 2.8353 2.8353 2.9932 2.9932 9.3330 9.3330 10.2069 10.2069 10.2523 10.2523 k = 0.0172 0.0299-0.0000 ( 6303 PWs) bands (ev): -48.2517 -48.2517 -41.6332 -41.6332 -41.3028 -41.3028 -20.3459 -20.3459 -20.2008 -20.2008 -20.0552 -20.0552 -8.5752 -8.5752 1.5682 1.5682 2.6303 2.6303 2.8435 2.8435 2.9481 2.9481 9.3422 9.3422 10.2068 10.2068 10.2324 10.2324 k = 0.0115 0.0199-0.0000 ( 6303 PWs) bands (ev): -48.2517 -48.2517 -41.6336 -41.6336 -41.3024 -41.3024 -20.3458 -20.3458 -20.2006 -20.2006 -20.0552 -20.0552 -8.5757 -8.5757 1.5638 1.5638 2.6729 2.6729 2.8493 2.8493 2.9059 2.9059 9.3488 9.3488 10.2066 10.2066 10.2180 10.2180 k = 0.0057 0.0100-0.0000 ( 6325 PWs) bands (ev): -48.2517 -48.2517 -41.6338 -41.6338 -41.3022 -41.3022 -20.3457 -20.3457 -20.2006 -20.2006 -20.0552 -20.0552 -8.5760 -8.5760 1.5611 1.5611 2.7083 2.7083 2.8519 2.8519 2.8716 2.8716 9.3528 9.3528 10.2064 10.2064 10.2093 10.2093 k = 0.0000 0.0000 0.0000 ( 6329 PWs) bands (ev): -48.2517 -48.2517 -41.6338 -41.6338 -41.3022 -41.3022 -20.3457 -20.3457 -20.2005 -20.2005 -20.0552 -20.0552 -8.5761 -8.5761 1.5603 1.5603 2.7242 2.7242 2.8492 2.8492 2.8596 2.8596 9.3541 9.3541 10.2062 10.2062 10.2066 10.2066 k = 0.0000 0.0000 0.0000 ( 6329 PWs) bands (ev): -48.2517 -48.2517 -41.6338 -41.6338 -41.3022 -41.3022 -20.3457 -20.3457 -20.2005 -20.2005 -20.0552 -20.0552 -8.5761 -8.5761 1.5603 1.5603 2.7242 2.7242 2.8492 2.8492 2.8596 2.8596 9.3541 9.3541 10.2062 10.2062 10.2066 10.2066 k = 0.0000 0.0000 0.0113 ( 6329 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3022 -41.3022 -20.3457 -20.3457 -20.2005 -20.2005 -20.0552 -20.0552 -8.5758 -8.5758 1.5511 1.5511 2.7349 2.7349 2.8491 2.8491 2.8596 2.8596 9.3511 9.3511 10.2070 10.2070 10.2074 10.2074 k = 0.0000 0.0000 0.0227 ( 6317 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3021 -41.3021 -20.3457 -20.3457 -20.2005 -20.2005 -20.0553 -20.0553 -8.5749 -8.5749 1.5246 1.5246 2.7659 2.7659 2.8491 2.8491 2.8596 2.8596 9.3422 9.3422 10.2093 10.2093 10.2097 10.2097 k = 0.0000 0.0000 0.0340 ( 6322 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3022 -41.3022 -20.3457 -20.3457 -20.2005 -20.2005 -20.0554 -20.0554 -8.5735 -8.5735 1.4832 1.4832 2.8146 2.8146 2.8491 2.8491 2.8595 2.8595 9.3275 9.3275 10.2132 10.2132 10.2136 10.2136 k = 0.0000 0.0000 0.0453 ( 6322 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3022 -41.3022 -20.3457 -20.3457 -20.2005 -20.2005 -20.0555 -20.0555 -8.5715 -8.5715 1.4302 1.4302 2.8489 2.8489 2.8594 2.8594 2.8781 2.8781 9.3070 9.3070 10.2186 10.2186 10.2190 10.2190 k = 0.0000 0.0000 0.0567 ( 6316 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3022 -41.3022 -20.3457 -20.3457 -20.2005 -20.2005 -20.0557 -20.0557 -8.5689 -8.5689 1.3686 1.3686 2.8488 2.8488 2.8593 2.8593 2.9529 2.9529 9.2810 9.2810 10.2256 10.2256 10.2260 10.2260 k = 0.0000 0.0000 0.0680 ( 6316 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3022 -41.3022 -20.3458 -20.3458 -20.2005 -20.2005 -20.0559 -20.0559 -8.5658 -8.5658 1.3011 1.3011 2.8487 2.8487 2.8592 2.8592 3.0367 3.0367 9.2496 9.2496 10.2340 10.2340 10.2344 10.2344 k = 0.0000 0.0000 0.0793 ( 6316 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3022 -41.3022 -20.3458 -20.3458 -20.2005 -20.2005 -20.0562 -20.0562 -8.5622 -8.5622 1.2296 1.2296 2.8486 2.8486 2.8591 2.8591 3.1273 3.1273 9.2130 9.2130 10.2438 10.2438 10.2442 10.2442 k = 0.0000 0.0000 0.0907 ( 6298 PWs) bands (ev): -48.2517 -48.2517 -41.6338 -41.6338 -41.3021 -41.3021 -20.3458 -20.3458 -20.2005 -20.2005 -20.0565 -20.0565 -8.5581 -8.5581 1.1558 1.1558 2.8485 2.8485 2.8589 2.8589 3.2232 3.2232 9.1716 9.1716 10.2551 10.2551 10.2555 10.2555 k = 0.0000 0.0000 0.1020 ( 6298 PWs) bands (ev): -48.2517 -48.2517 -41.6338 -41.6338 -41.3021 -41.3021 -20.3458 -20.3458 -20.2005 -20.2005 -20.0568 -20.0568 -8.5535 -8.5535 1.0807 1.0807 2.8483 2.8483 2.8588 2.8588 3.3232 3.3232 9.1256 9.1256 10.2677 10.2677 10.2681 10.2681 k = 0.0000 0.0000 0.1134 ( 6298 PWs) bands (ev): -48.2517 -48.2517 -41.6338 -41.6338 -41.3021 -41.3021 -20.3458 -20.3458 -20.2005 -20.2005 -20.0572 -20.0572 -8.5485 -8.5485 1.0052 1.0052 2.8481 2.8481 2.8586 2.8586 3.4265 3.4265 9.0753 9.0753 10.2816 10.2816 10.2820 10.2820 k = 0.0000 0.0000 0.1247 ( 6304 PWs) bands (ev): -48.2517 -48.2517 -41.6338 -41.6338 -41.3021 -41.3021 -20.3459 -20.3459 -20.2005 -20.2005 -20.0575 -20.0575 -8.5432 -8.5432 0.9301 0.9301 2.8479 2.8479 2.8584 2.8584 3.5322 3.5322 9.0209 9.0209 10.2967 10.2967 10.2971 10.2971 k = 0.0000 0.0000 0.1360 ( 6310 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3021 -41.3021 -20.3459 -20.3459 -20.2005 -20.2005 -20.0579 -20.0579 -8.5375 -8.5375 0.8558 0.8558 2.8477 2.8477 2.8581 2.8581 3.6398 3.6398 8.9627 8.9627 10.3129 10.3129 10.3133 10.3133 k = 0.0000 0.0000 0.1474 ( 6310 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3021 -41.3021 -20.3459 -20.3459 -20.2004 -20.2004 -20.0584 -20.0584 -8.5315 -8.5315 0.7829 0.7829 2.8475 2.8475 2.8579 2.8579 3.7489 3.7489 8.9011 8.9011 10.3302 10.3302 10.3306 10.3306 k = 0.0000 0.0000 0.1587 ( 6310 PWs) bands (ev): -48.2517 -48.2517 -41.6339 -41.6339 -41.3021 -41.3021 -20.3459 -20.3459 -20.2004 -20.2004 -20.0588 -20.0588 -8.5252 -8.5252 0.7116 0.7116 2.8473 2.8473 2.8577 2.8577 3.8591 3.8591 8.8364 8.8364 10.3485 10.3485 10.3489 10.3489 k = 0.0000 0.0000 0.1700 ( 6310 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3460 -20.3460 -20.2004 -20.2004 -20.0593 -20.0593 -8.5188 -8.5188 0.6422 0.6422 2.8471 2.8471 2.8574 2.8574 3.9699 3.9699 8.7688 8.7688 10.3675 10.3675 10.3680 10.3680 k = 0.0000 0.0000 0.1814 ( 6322 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3460 -20.3460 -20.2004 -20.2004 -20.0597 -20.0597 -8.5122 -8.5122 0.5750 0.5750 2.8468 2.8468 2.8572 2.8572 4.0810 4.0810 8.6987 8.6987 10.3874 10.3874 10.3878 10.3878 k = 0.0000 0.0000 0.1927 ( 6322 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3460 -20.3460 -20.2004 -20.2004 -20.0602 -20.0602 -8.5055 -8.5055 0.5102 0.5102 2.8466 2.8466 2.8569 2.8569 4.1923 4.1923 8.6263 8.6263 10.4078 10.4078 10.4082 10.4082 k = 0.0000 0.0000 0.2040 ( 6310 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3461 -20.3461 -20.2004 -20.2004 -20.0607 -20.0607 -8.4987 -8.4987 0.4480 0.4480 2.8464 2.8464 2.8567 2.8567 4.3032 4.3032 8.5520 8.5520 10.4287 10.4287 10.4291 10.4291 k = 0.0000 0.0000 0.2154 ( 6340 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3461 -20.3461 -20.2003 -20.2003 -20.0611 -20.0611 -8.4920 -8.4920 0.3885 0.3885 2.8461 2.8461 2.8564 2.8564 4.4136 4.4136 8.4761 8.4761 10.4498 10.4498 10.4503 10.4503 k = 0.0000 0.0000 0.2267 ( 6340 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3461 -20.3461 -20.2003 -20.2003 -20.0616 -20.0616 -8.4853 -8.4853 0.3319 0.3319 2.8459 2.8459 2.8562 2.8562 4.5230 4.5230 8.3989 8.3989 10.4712 10.4712 10.4716 10.4716 k = 0.0000 0.0000 0.2380 ( 6340 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3462 -20.3462 -20.2003 -20.2003 -20.0620 -20.0620 -8.4787 -8.4787 0.2784 0.2784 2.8457 2.8457 2.8560 2.8560 4.6312 4.6312 8.3208 8.3208 10.4925 10.4925 10.4929 10.4929 k = 0.0000 0.0000 0.2494 ( 6340 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3462 -20.3462 -20.2003 -20.2003 -20.0625 -20.0625 -8.4723 -8.4723 0.2281 0.2281 2.8455 2.8455 2.8557 2.8557 4.7378 4.7378 8.2422 8.2422 10.5136 10.5136 10.5140 10.5140 k = 0.0000 0.0000 0.2607 ( 6340 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3462 -20.3462 -20.2003 -20.2003 -20.0629 -20.0629 -8.4662 -8.4662 0.1810 0.1810 2.8452 2.8452 2.8555 2.8555 4.8423 4.8423 8.1636 8.1636 10.5343 10.5343 10.5347 10.5347 k = 0.0000 0.0000 0.2720 ( 6346 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3462 -20.3462 -20.2003 -20.2003 -20.0633 -20.0633 -8.4603 -8.4603 0.1373 0.1373 2.8450 2.8450 2.8553 2.8553 4.9442 4.9442 8.0855 8.0855 10.5544 10.5544 10.5548 10.5548 k = 0.0000 0.0000 0.2834 ( 6328 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3463 -20.3463 -20.2003 -20.2003 -20.0637 -20.0637 -8.4547 -8.4547 0.0971 0.0971 2.8449 2.8449 2.8551 2.8551 5.0430 5.0430 8.0084 8.0084 10.5737 10.5737 10.5741 10.5741 k = 0.0000 0.0000 0.2947 ( 6328 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3463 -20.3463 -20.2002 -20.2002 -20.0640 -20.0640 -8.4495 -8.4495 0.0604 0.0604 2.8447 2.8447 2.8549 2.8549 5.1379 5.1379 7.9331 7.9331 10.5919 10.5919 10.5924 10.5924 k = 0.0000 0.0000 0.3061 ( 6328 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3463 -20.3463 -20.2002 -20.2002 -20.0643 -20.0643 -8.4447 -8.4447 0.0274 0.0274 2.8445 2.8445 2.8547 2.8547 5.2282 5.2282 7.8603 7.8603 10.6090 10.6090 10.6095 10.6095 k = 0.0000 0.0000 0.3174 ( 6316 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3463 -20.3463 -20.2002 -20.2002 -20.0646 -20.0646 -8.4404 -8.4404 -0.0019 -0.0019 2.8444 2.8444 2.8546 2.8546 5.3129 5.3129 7.7911 7.7911 10.6246 10.6246 10.6251 10.6251 k = 0.0000 0.0000 0.3287 ( 6316 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3464 -20.3464 -20.2002 -20.2002 -20.0649 -20.0649 -8.4365 -8.4365 -0.0274 -0.0274 2.8442 2.8442 2.8544 2.8544 5.3908 5.3908 7.7266 7.7266 10.6387 10.6387 10.6391 10.6391 k = 0.0000 0.0000 0.3401 ( 6316 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3464 -20.3464 -20.2002 -20.2002 -20.0651 -20.0651 -8.4332 -8.4332 -0.0491 -0.0491 2.8441 2.8441 2.8543 2.8543 5.4606 5.4606 7.6681 7.6681 10.6509 10.6509 10.6513 10.6513 k = 0.0000 0.0000 0.3514 ( 6304 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3464 -20.3464 -20.2002 -20.2002 -20.0653 -20.0653 -8.4305 -8.4305 -0.0669 -0.0669 2.8440 2.8440 2.8542 2.8542 5.5209 5.5209 7.6170 7.6170 10.6611 10.6611 10.6616 10.6616 k = 0.0000 0.0000 0.3627 ( 6292 PWs) bands (ev): -48.2516 -48.2516 -41.6338 -41.6338 -41.3021 -41.3021 -20.3464 -20.3464 -20.2002 -20.2002 -20.0654 -20.0654 -8.4283 -8.4283 -0.0807 -0.0807 2.8440 2.8440 2.8541 2.8541 5.5701 5.5701 7.5750 7.5750 10.6692 10.6692 10.6697 10.6697 k = 0.0000 0.0000 0.3741 ( 6268 PWs) bands (ev): -48.2516 -48.2516 -41.6338 -41.6338 -41.3021 -41.3021 -20.3464 -20.3464 -20.2002 -20.2002 -20.0655 -20.0655 -8.4268 -8.4268 -0.0907 -0.0907 2.8439 2.8439 2.8541 2.8541 5.6067 5.6067 7.5436 7.5436 10.6751 10.6751 10.6756 10.6756 k = 0.0000 0.0000 0.3854 ( 6292 PWs) bands (ev): -48.2516 -48.2516 -41.6338 -41.6338 -41.3021 -41.3021 -20.3464 -20.3464 -20.2002 -20.2002 -20.0656 -20.0656 -8.4258 -8.4258 -0.0967 -0.0967 2.8439 2.8439 2.8540 2.8540 5.6292 5.6292 7.5242 7.5242 10.6787 10.6787 10.6791 10.6791 k = 0.0000 0.0000 0.3967 ( 6304 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3464 -20.3464 -20.2002 -20.2002 -20.0656 -20.0656 -8.4255 -8.4255 -0.0987 -0.0987 2.8439 2.8439 2.8540 2.8540 5.6368 5.6368 7.5176 7.5176 10.6799 10.6799 10.6803 10.6803 k = 0.0000 0.0000 0.3967 ( 6304 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3464 -20.3464 -20.2002 -20.2002 -20.0656 -20.0656 -8.4255 -8.4255 -0.0987 -0.0987 2.8439 2.8439 2.8540 2.8540 5.6368 5.6368 7.5176 7.5176 10.6799 10.6799 10.6803 10.6803 k = 0.0100 0.0058 0.3967 ( 6304 PWs) bands (ev): -48.2516 -48.2516 -41.6338 -41.6338 -41.3022 -41.3022 -20.3464 -20.3464 -20.2002 -20.2002 -20.0656 -20.0656 -8.4254 -8.4254 -0.0974 -0.0974 2.8421 2.8421 2.8523 2.8523 5.6366 5.6366 7.5199 7.5199 10.6819 10.6819 10.6833 10.6833 k = 0.0200 0.0115 0.3967 ( 6308 PWs) bands (ev): -48.2516 -48.2516 -41.6336 -41.6336 -41.3024 -41.3024 -20.3465 -20.3465 -20.2003 -20.2003 -20.0656 -20.0656 -8.4252 -8.4252 -0.0934 -0.0934 2.8365 2.8365 2.8476 2.8476 5.6358 5.6358 7.5267 7.5267 10.6876 10.6876 10.6926 10.6926 k = 0.0300 0.0173 0.3967 ( 6312 PWs) bands (ev): -48.2516 -48.2516 -41.6332 -41.6332 -41.3028 -41.3028 -20.3466 -20.3466 -20.2004 -20.2004 -20.0656 -20.0656 -8.4249 -8.4249 -0.0869 -0.0869 2.8265 2.8265 2.8406 2.8406 5.6346 5.6346 7.5380 7.5380 10.6969 10.6969 10.7082 10.7082 k = 0.0400 0.0231 0.3967 ( 6312 PWs) bands (ev): -48.2516 -48.2516 -41.6327 -41.6327 -41.3033 -41.3033 -20.3467 -20.3467 -20.2006 -20.2006 -20.0656 -20.0656 -8.4244 -8.4244 -0.0779 -0.0779 2.8116 2.8116 2.8318 2.8318 5.6328 5.6328 7.5536 7.5536 10.7098 10.7098 10.7299 10.7299 k = 0.0500 0.0289 0.3967 ( 6320 PWs) bands (ev): -48.2516 -48.2516 -41.6320 -41.6320 -41.3039 -41.3039 -20.3469 -20.3469 -20.2008 -20.2008 -20.0655 -20.0655 -8.4238 -8.4238 -0.0662 -0.0662 2.7923 2.7923 2.8212 2.8212 5.6304 5.6304 7.5735 7.5735 10.7263 10.7263 10.7577 10.7577 k = 0.0600 0.0346 0.3967 ( 6332 PWs) bands (ev): -48.2515 -48.2515 -41.6312 -41.6312 -41.3047 -41.3047 -20.3471 -20.3471 -20.2010 -20.2010 -20.0655 -20.0655 -8.4230 -8.4230 -0.0519 -0.0519 2.7687 2.7687 2.8086 2.8086 5.6275 5.6275 7.5974 7.5974 10.7462 10.7462 10.7915 10.7915 k = 0.0700 0.0404 0.3967 ( 6328 PWs) bands (ev): -48.2515 -48.2515 -41.6303 -41.6303 -41.3056 -41.3056 -20.3474 -20.3474 -20.2013 -20.2013 -20.0655 -20.0655 -8.4221 -8.4221 -0.0351 -0.0351 2.7414 2.7414 2.7940 2.7940 5.6240 5.6240 7.6252 7.6252 10.7694 10.7694 10.8311 10.8311 k = 0.0800 0.0462 0.3967 ( 6336 PWs) bands (ev): -48.2515 -48.2515 -41.6292 -41.6292 -41.3067 -41.3067 -20.3477 -20.3477 -20.2017 -20.2017 -20.0654 -20.0654 -8.4211 -8.4211 -0.0157 -0.0157 2.7105 2.7105 2.7776 2.7776 5.6199 5.6199 7.6565 7.6565 10.7957 10.7957 10.8764 10.8764 k = 0.0900 0.0520 0.3967 ( 6336 PWs) bands (ev): -48.2515 -48.2515 -41.6280 -41.6280 -41.3079 -41.3079 -20.3480 -20.3480 -20.2021 -20.2021 -20.0654 -20.0654 -8.4200 -8.4200 0.0062 0.0062 2.6763 2.6763 2.7594 2.7594 5.6151 5.6151 7.6913 7.6913 10.8250 10.8250 10.9273 10.9273 k = 0.1000 0.0577 0.3967 ( 6340 PWs) bands (ev): -48.2514 -48.2514 -41.6266 -41.6266 -41.3093 -41.3093 -20.3484 -20.3484 -20.2025 -20.2025 -20.0653 -20.0653 -8.4187 -8.4187 0.0306 0.0306 2.6392 2.6392 2.7395 2.7395 5.6096 5.6096 7.7291 7.7291 10.8569 10.8569 10.9836 10.9836 k = 0.1100 0.0635 0.3967 ( 6342 PWs) bands (ev): -48.2514 -48.2514 -41.6251 -41.6251 -41.3107 -41.3107 -20.3488 -20.3488 -20.2030 -20.2030 -20.0653 -20.0653 -8.4174 -8.4174 0.0575 0.0575 2.5995 2.5995 2.7181 2.7181 5.6034 5.6034 7.7699 7.7699 10.8913 10.8913 11.0451 11.0451 k = 0.1200 0.0693 0.3967 ( 6334 PWs) bands (ev): -48.2514 -48.2514 -41.6234 -41.6234 -41.3123 -41.3123 -20.3493 -20.3493 -20.2035 -20.2035 -20.0652 -20.0652 -8.4159 -8.4159 0.0869 0.0869 2.5574 2.5574 2.6952 2.6952 5.5963 5.5963 7.8133 7.8133 10.9279 10.9279 11.1116 11.1116 k = 0.1300 0.0751 0.3967 ( 6332 PWs) bands (ev): -48.2513 -48.2513 -41.6217 -41.6217 -41.3141 -41.3141 -20.3497 -20.3497 -20.2040 -20.2040 -20.0651 -20.0651 -8.4143 -8.4143 0.1187 0.1187 2.5133 2.5133 2.6710 2.6710 5.5884 5.5884 7.8591 7.8591 10.9663 10.9663 11.1829 11.1829 k = 0.1400 0.0808 0.3967 ( 6322 PWs) bands (ev): -48.2513 -48.2513 -41.6197 -41.6197 -41.3159 -41.3159 -20.3502 -20.3502 -20.2045 -20.2045 -20.0651 -20.0651 -8.4127 -8.4127 0.1529 0.1529 2.4675 2.4675 2.6456 2.6456 5.5796 5.5796 7.9071 7.9071 11.0064 11.0064 11.2587 11.2587 k = 0.1500 0.0866 0.3967 ( 6326 PWs) bands (ev): -48.2512 -48.2512 -41.6177 -41.6177 -41.3179 -41.3179 -20.3508 -20.3508 -20.2051 -20.2051 -20.0650 -20.0650 -8.4109 -8.4109 0.1896 0.1896 2.4202 2.4202 2.6192 2.6192 5.5697 5.5697 7.9571 7.9571 11.0476 11.0476 11.3389 11.3389 k = 0.1600 0.0924 0.3967 ( 6336 PWs) bands (ev): -48.2512 -48.2512 -41.6155 -41.6155 -41.3200 -41.3200 -20.3513 -20.3513 -20.2058 -20.2058 -20.0649 -20.0649 -8.4091 -8.4091 0.2285 0.2285 2.3718 2.3718 2.5919 2.5919 5.5588 5.5588 8.0088 8.0088 11.0898 11.0898 11.3872 11.3872 k = 0.1700 0.0981 0.3967 ( 6336 PWs) bands (ev): -48.2511 -48.2511 -41.6133 -41.6133 -41.3223 -41.3223 -20.3519 -20.3519 -20.2064 -20.2064 -20.0648 -20.0648 -8.4072 -8.4072 0.2698 0.2698 2.3225 2.3225 2.5639 2.5639 5.5468 5.5468 8.0621 8.0621 11.1324 11.1324 11.1906 11.1906 k = 0.1800 0.1039 0.3967 ( 6328 PWs) bands (ev): -48.2511 -48.2511 -41.6108 -41.6108 -41.3246 -41.3246 -20.3525 -20.3525 -20.2071 -20.2071 -20.0647 -20.0647 -8.4052 -8.4052 0.3133 0.3133 2.2726 2.2726 2.5352 2.5352 5.5335 5.5335 8.1168 8.1168 10.9975 10.9975 11.1752 11.1752 k = 0.1900 0.1097 0.3967 ( 6328 PWs) bands (ev): -48.2510 -48.2510 -41.6083 -41.6083 -41.3271 -41.3271 -20.3532 -20.3532 -20.2077 -20.2077 -20.0647 -20.0647 -8.4032 -8.4032 0.3591 0.3591 2.2223 2.2223 2.5061 2.5061 5.5189 5.5189 8.1727 8.1727 10.8083 10.8083 11.2177 11.2177 k = 0.2000 0.1155 0.3967 ( 6336 PWs) bands (ev): -48.2510 -48.2510 -41.6057 -41.6057 -41.3296 -41.3296 -20.3538 -20.3538 -20.2084 -20.2084 -20.0646 -20.0646 -8.4012 -8.4012 0.4070 0.4070 2.1718 2.1718 2.4767 2.4767 5.5029 5.5029 8.2298 8.2298 10.6231 10.6231 11.2595 11.2595 k = 0.2100 0.1212 0.3967 ( 6332 PWs) bands (ev): -48.2509 -48.2509 -41.6030 -41.6030 -41.3323 -41.3323 -20.3545 -20.3545 -20.2091 -20.2091 -20.0645 -20.0645 -8.3991 -8.3991 0.4570 0.4570 2.1214 2.1214 2.4470 2.4470 5.4853 5.4853 8.2879 8.2879 10.4421 10.4421 11.3002 11.3002 k = 0.2200 0.1270 0.3967 ( 6336 PWs) bands (ev): -48.2509 -48.2509 -41.6001 -41.6001 -41.3351 -41.3351 -20.3551 -20.3551 -20.2098 -20.2098 -20.0644 -20.0644 -8.3969 -8.3969 0.5090 0.5090 2.0712 2.0712 2.4173 2.4173 5.4662 5.4662 8.3468 8.3468 10.2655 10.2655 11.3395 11.3395 k = 0.2300 0.1328 0.3967 ( 6332 PWs) bands (ev): -48.2508 -48.2508 -41.5972 -41.5972 -41.3380 -41.3380 -20.3558 -20.3558 -20.2106 -20.2106 -20.0643 -20.0643 -8.3948 -8.3948 0.5630 0.5630 2.0215 2.0215 2.3876 2.3876 5.4453 5.4453 8.4064 8.4064 10.0935 10.0935 11.3770 11.3770 k = 0.2400 0.1386 0.3967 ( 6328 PWs) bands (ev): -48.2507 -48.2507 -41.5942 -41.5942 -41.3409 -41.3409 -20.3565 -20.3565 -20.2113 -20.2113 -20.0642 -20.0642 -8.3926 -8.3926 0.6189 0.6189 1.9723 1.9723 2.3580 2.3580 5.4226 5.4226 8.4667 8.4667 9.9262 9.9262 11.4122 11.4122 k = 0.2500 0.1443 0.3967 ( 6320 PWs) bands (ev): -48.2507 -48.2507 -41.5911 -41.5911 -41.3440 -41.3440 -20.3572 -20.3572 -20.2120 -20.2120 -20.0640 -20.0640 -8.3904 -8.3904 0.6766 0.6766 1.9240 1.9240 2.3288 2.3288 5.3980 5.3980 8.5275 8.5275 9.7639 9.7639 11.4450 11.4450 k = 0.2600 0.1501 0.3967 ( 6324 PWs) bands (ev): -48.2506 -48.2506 -41.5879 -41.5879 -41.3471 -41.3471 -20.3579 -20.3579 -20.2127 -20.2127 -20.0639 -20.0639 -8.3883 -8.3883 0.7360 0.7360 1.8766 1.8766 2.2999 2.2999 5.3714 5.3714 8.5887 8.5887 9.6069 9.6069 11.4750 11.4750 k = 0.2700 0.1559 0.3967 ( 6320 PWs) bands (ev): -48.2506 -48.2506 -41.5846 -41.5846 -41.3503 -41.3503 -20.3586 -20.3586 -20.2134 -20.2134 -20.0638 -20.0638 -8.3861 -8.3861 0.7969 0.7969 1.8302 1.8302 2.2714 2.2714 5.3426 5.3426 8.6503 8.6503 9.4553 9.4553 11.5019 11.5019 k = 0.2800 0.1617 0.3967 ( 6320 PWs) bands (ev): -48.2505 -48.2505 -41.5813 -41.5813 -41.3535 -41.3535 -20.3593 -20.3593 -20.2141 -20.2141 -20.0637 -20.0637 -8.3840 -8.3840 0.8593 0.8593 1.7850 1.7850 2.2436 2.2436 5.3117 5.3117 8.7120 8.7120 9.3093 9.3093 11.5254 11.5254 k = 0.2900 0.1674 0.3967 ( 6316 PWs) bands (ev): -48.2504 -48.2504 -41.5779 -41.5779 -41.3568 -41.3568 -20.3600 -20.3600 -20.2148 -20.2148 -20.0636 -20.0636 -8.3819 -8.3819 0.9230 0.9230 1.7412 1.7412 2.2164 2.2164 5.2786 5.2786 8.7738 8.7738 9.1692 9.1692 11.5456 11.5456 k = 0.3000 0.1732 0.3967 ( 6328 PWs) bands (ev): -48.2504 -48.2504 -41.5745 -41.5745 -41.3602 -41.3602 -20.3607 -20.3607 -20.2155 -20.2155 -20.0635 -20.0635 -8.3798 -8.3798 0.9879 0.9879 1.6988 1.6988 2.1899 2.1899 5.2431 5.2431 8.8356 8.8356 9.0352 9.0352 11.5621 11.5621 k = 0.3100 0.1790 0.3967 ( 6324 PWs) bands (ev): -48.2503 -48.2503 -41.5711 -41.5711 -41.3636 -41.3636 -20.3614 -20.3614 -20.2162 -20.2162 -20.0634 -20.0634 -8.3778 -8.3778 1.0538 1.0538 1.6579 1.6579 2.1643 2.1643 5.2054 5.2054 8.8971 8.8971 8.9075 8.9075 11.5749 11.5749 k = 0.3200 0.1848 0.3967 ( 6316 PWs) bands (ev): -48.2503 -48.2503 -41.5676 -41.5676 -41.3670 -41.3670 -20.3621 -20.3621 -20.2168 -20.2168 -20.0633 -20.0633 -8.3758 -8.3758 1.1205 1.1205 1.6186 1.6186 2.1396 2.1396 5.1654 5.1654 8.7860 8.7860 8.9586 8.9586 11.5840 11.5840 k = 0.3300 0.1905 0.3967 ( 6322 PWs) bands (ev): -48.2502 -48.2502 -41.5641 -41.5641 -41.3705 -41.3705 -20.3627 -20.3627 -20.2174 -20.2174 -20.0632 -20.0632 -8.3739 -8.3739 1.1878 1.1878 1.5811 1.5811 2.1158 2.1158 5.1232 5.1232 8.6713 8.6713 9.0194 9.0194 11.5895 11.5895 k = 0.3400 0.1963 0.3967 ( 6310 PWs) bands (ev): -48.2502 -48.2502 -41.5606 -41.5606 -41.3739 -41.3739 -20.3633 -20.3633 -20.2180 -20.2180 -20.0631 -20.0631 -8.3720 -8.3720 1.2554 1.2554 1.5453 1.5453 2.0931 2.0931 5.0789 5.0789 8.5633 8.5633 9.0796 9.0796 11.5915 11.5915 k = 0.3500 0.2021 0.3967 ( 6318 PWs) bands (ev): -48.2501 -48.2501 -41.5571 -41.5571 -41.3774 -41.3774 -20.3639 -20.3639 -20.2186 -20.2186 -20.0630 -20.0630 -8.3703 -8.3703 1.3231 1.3231 1.5113 1.5113 2.0714 2.0714 5.0328 5.0328 8.4622 8.4622 9.1389 9.1389 11.5900 11.5900 k = 0.3600 0.2078 0.3967 ( 6320 PWs) bands (ev): -48.2501 -48.2501 -41.5536 -41.5536 -41.3808 -41.3808 -20.3645 -20.3645 -20.2192 -20.2192 -20.0630 -20.0630 -8.3686 -8.3686 1.3905 1.3905 1.4794 1.4794 2.0509 2.0509 4.9851 4.9851 8.3679 8.3679 9.1971 9.1971 11.5854 11.5854 k = 0.3700 0.2136 0.3967 ( 6332 PWs) bands (ev): -48.2500 -48.2500 -41.5502 -41.5502 -41.3842 -41.3842 -20.3651 -20.3651 -20.2197 -20.2197 -20.0629 -20.0629 -8.3670 -8.3670 1.4482 1.4482 1.4584 1.4584 2.0317 2.0317 4.9361 4.9361 8.2806 8.2806 9.2539 9.2539 11.5779 11.5779 k = 0.3800 0.2194 0.3967 ( 6328 PWs) bands (ev): -48.2500 -48.2500 -41.5468 -41.5468 -41.3875 -41.3875 -20.3656 -20.3656 -20.2202 -20.2202 -20.0628 -20.0628 -8.3655 -8.3655 1.4211 1.4211 1.5232 1.5232 2.0136 2.0136 4.8862 4.8862 8.2004 8.2004 9.3092 9.3092 11.5678 11.5678 k = 0.3900 0.2252 0.3967 ( 6324 PWs) bands (ev): -48.2499 -48.2499 -41.5436 -41.5436 -41.3907 -41.3907 -20.3661 -20.3661 -20.2206 -20.2206 -20.0627 -20.0627 -8.3641 -8.3641 1.3952 1.3952 1.5874 1.5874 1.9969 1.9969 4.8360 4.8360 8.1270 8.1270 9.3624 9.3624 11.5555 11.5555 k = 0.4000 0.2309 0.3967 ( 6322 PWs) bands (ev): -48.2499 -48.2499 -41.5404 -41.5404 -41.3938 -41.3938 -20.3665 -20.3665 -20.2210 -20.2210 -20.0626 -20.0626 -8.3628 -8.3628 1.3714 1.3714 1.6496 1.6496 1.9814 1.9814 4.7860 4.7860 8.0605 8.0605 9.4134 9.4134 11.5416 11.5416 k = 0.4100 0.2367 0.3967 ( 6326 PWs) bands (ev): -48.2499 -48.2499 -41.5374 -41.5374 -41.3968 -41.3968 -20.3670 -20.3670 -20.2214 -20.2214 -20.0626 -20.0626 -8.3616 -8.3616 1.3498 1.3498 1.7093 1.7093 1.9674 1.9674 4.7370 4.7370 8.0009 8.0009 9.4616 9.4616 11.5264 11.5264 k = 0.4200 0.2425 0.3967 ( 6322 PWs) bands (ev): -48.2498 -48.2498 -41.5345 -41.5345 -41.3997 -41.3997 -20.3673 -20.3673 -20.2218 -20.2218 -20.0625 -20.0625 -8.3605 -8.3605 1.3303 1.3303 1.7656 1.7656 1.9548 1.9548 4.6896 4.6896 7.9480 7.9480 9.5066 9.5066 11.5105 11.5105 k = 0.4300 0.2483 0.3967 ( 6326 PWs) bands (ev): -48.2498 -48.2498 -41.5319 -41.5319 -41.4023 -41.4023 -20.3677 -20.3677 -20.2221 -20.2221 -20.0625 -20.0625 -8.3596 -8.3596 1.3130 1.3130 1.8180 1.8180 1.9436 1.9436 4.6447 4.6447 7.9017 7.9017 9.5481 9.5481 11.4945 11.4945 k = 0.4400 0.2540 0.3967 ( 6326 PWs) bands (ev): -48.2498 -48.2498 -41.5295 -41.5295 -41.4047 -41.4047 -20.3680 -20.3680 -20.2223 -20.2223 -20.0624 -20.0624 -8.3587 -8.3587 1.2980 1.2980 1.8656 1.8656 1.9339 1.9339 4.6032 4.6032 7.8618 7.8618 9.5854 9.5854 11.4790 11.4790 k = 0.4500 0.2598 0.3967 ( 6336 PWs) bands (ev): -48.2498 -48.2498 -41.5273 -41.5273 -41.4068 -41.4068 -20.3682 -20.3682 -20.2226 -20.2226 -20.0624 -20.0624 -8.3580 -8.3580 1.2853 1.2853 1.9072 1.9072 1.9261 1.9261 4.5659 4.5659 7.8284 7.8284 9.6181 9.6181 11.4646 11.4646 k = 0.4600 0.2656 0.3967 ( 6336 PWs) bands (ev): -48.2498 -48.2498 -41.5255 -41.5255 -41.4086 -41.4086 -20.3684 -20.3684 -20.2228 -20.2228 -20.0624 -20.0624 -8.3574 -8.3574 1.2749 1.2749 1.9180 1.9180 1.9444 1.9444 4.5339 4.5339 7.8011 7.8011 9.6457 9.6457 11.4518 11.4518 k = 0.4700 0.2714 0.3967 ( 6342 PWs) bands (ev): -48.2498 -48.2498 -41.5241 -41.5241 -41.4100 -41.4100 -20.3686 -20.3686 -20.2229 -20.2229 -20.0623 -20.0623 -8.3570 -8.3570 1.2667 1.2667 1.9129 1.9129 1.9729 1.9729 4.5080 4.5080 7.7801 7.7801 9.6677 9.6677 11.4412 11.4412 k = 0.4800 0.2771 0.3967 ( 6338 PWs) bands (ev): -48.2497 -48.2497 -41.5230 -41.5230 -41.4111 -41.4111 -20.3687 -20.3687 -20.2230 -20.2230 -20.0623 -20.0623 -8.3566 -8.3566 1.2609 1.2609 1.9092 1.9092 1.9940 1.9940 4.4889 4.4889 7.7651 7.7651 9.6838 9.6838 11.4333 11.4333 k = 0.4900 0.2829 0.3967 ( 6334 PWs) bands (ev): -48.2497 -48.2497 -41.5223 -41.5223 -41.4117 -41.4117 -20.3688 -20.3688 -20.2231 -20.2231 -20.0623 -20.0623 -8.3564 -8.3564 1.2574 1.2574 1.9069 1.9069 2.0069 2.0069 4.4771 4.4771 7.7562 7.7562 9.6935 9.6935 11.4284 11.4284 k = 0.5000 0.2887 0.3967 ( 6332 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4120 -41.4120 -20.3688 -20.3688 -20.2231 -20.2231 -20.0623 -20.0623 -8.3564 -8.3564 1.2563 1.2563 1.9062 1.9062 2.0112 2.0112 4.4732 4.4732 7.7532 7.7532 9.6968 9.6968 11.4267 11.4267 k = 0.5000 0.2887 0.3967 ( 6332 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4120 -41.4120 -20.3688 -20.3688 -20.2231 -20.2231 -20.0623 -20.0623 -8.3564 -8.3564 1.2563 1.2563 1.9062 1.9062 2.0112 2.0112 4.4732 4.4732 7.7532 7.7532 9.6968 9.6968 11.4267 11.4267 k = 0.4943 0.2986 0.3967 ( 6332 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4120 -41.4120 -20.3688 -20.3688 -20.2231 -20.2231 -20.0623 -20.0623 -8.3564 -8.3564 1.2565 1.2565 1.9052 1.9052 2.0119 2.0119 4.4745 4.4745 7.7492 7.7492 9.6997 9.6997 11.4271 11.4271 k = 0.4885 0.3086 0.3967 ( 6324 PWs) bands (ev): -48.2497 -48.2497 -41.5218 -41.5218 -41.4122 -41.4122 -20.3688 -20.3688 -20.2231 -20.2231 -20.0623 -20.0623 -8.3563 -8.3563 1.2570 1.2570 1.9023 1.9023 2.0139 2.0139 4.4786 4.4786 7.7372 7.7372 9.7083 9.7083 11.4281 11.4281 k = 0.4828 0.3185 0.3967 ( 6316 PWs) bands (ev): -48.2497 -48.2497 -41.5215 -41.5215 -41.4126 -41.4126 -20.3688 -20.3688 -20.2232 -20.2232 -20.0623 -20.0623 -8.3562 -8.3562 1.2580 1.2580 1.8975 1.8975 2.0173 2.0173 4.4854 4.4854 7.7174 7.7174 9.7226 9.7226 11.4298 11.4298 k = 0.4770 0.3285 0.3967 ( 6314 PWs) bands (ev): -48.2497 -48.2497 -41.5210 -41.5210 -41.4131 -41.4131 -20.3689 -20.3689 -20.2233 -20.2233 -20.0623 -20.0623 -8.3561 -8.3561 1.2593 1.2593 1.8908 1.8908 2.0220 2.0220 4.4950 4.4950 7.6898 7.6898 9.7426 9.7426 11.4322 11.4322 k = 0.4713 0.3384 0.3967 ( 6310 PWs) bands (ev): -48.2497 -48.2497 -41.5203 -41.5203 -41.4137 -41.4137 -20.3689 -20.3689 -20.2234 -20.2234 -20.0623 -20.0623 -8.3560 -8.3560 1.2610 1.2610 1.8822 1.8822 2.0281 2.0281 4.5072 4.5072 7.6545 7.6545 9.7681 9.7681 11.4353 11.4353 k = 0.4655 0.3484 0.3967 ( 6312 PWs) bands (ev): -48.2497 -48.2497 -41.5195 -41.5195 -41.4145 -41.4145 -20.3689 -20.3689 -20.2235 -20.2235 -20.0623 -20.0623 -8.3558 -8.3558 1.2631 1.2631 1.8720 1.8720 2.0353 2.0353 4.5222 4.5222 7.6119 7.6119 9.7991 9.7991 11.4391 11.4391 k = 0.4598 0.3584 0.3967 ( 6304 PWs) bands (ev): -48.2497 -48.2497 -41.5186 -41.5186 -41.4154 -41.4154 -20.3689 -20.3689 -20.2237 -20.2237 -20.0623 -20.0623 -8.3557 -8.3557 1.2656 1.2656 1.8600 1.8600 2.0439 2.0439 4.5400 4.5400 7.5622 7.5622 9.8355 9.8355 11.4435 11.4435 k = 0.4540 0.3683 0.3967 ( 6304 PWs) bands (ev): -48.2497 -48.2497 -41.5175 -41.5175 -41.4165 -41.4165 -20.3690 -20.3690 -20.2238 -20.2238 -20.0623 -20.0623 -8.3555 -8.3555 1.2684 1.2684 1.8466 1.8466 2.0536 2.0536 4.5604 4.5604 7.5058 7.5058 9.8771 9.8771 11.4486 11.4486 k = 0.4483 0.3783 0.3967 ( 6316 PWs) bands (ev): -48.2497 -48.2497 -41.5163 -41.5163 -41.4177 -41.4177 -20.3690 -20.3690 -20.2240 -20.2240 -20.0622 -20.0622 -8.3552 -8.3552 1.2717 1.2717 1.8316 1.8316 2.0644 2.0644 4.5836 4.5836 7.4429 7.4429 9.9237 9.9237 11.4544 11.4544 k = 0.4425 0.3882 0.3967 ( 6316 PWs) bands (ev): -48.2497 -48.2497 -41.5150 -41.5150 -41.4190 -41.4190 -20.3691 -20.3691 -20.2242 -20.2242 -20.0622 -20.0622 -8.3550 -8.3550 1.2754 1.2754 1.8154 1.8154 2.0764 2.0764 4.6095 4.6095 7.3739 7.3739 9.9752 9.9752 11.4609 11.4609 k = 0.4368 0.3982 0.3967 ( 6320 PWs) bands (ev): -48.2497 -48.2497 -41.5135 -41.5135 -41.4205 -41.4205 -20.3691 -20.3691 -20.2244 -20.2244 -20.0622 -20.0622 -8.3547 -8.3547 1.2796 1.2796 1.7979 1.7979 2.0893 2.0893 4.6381 4.6381 7.2995 7.2995 10.0315 10.0315 11.4680 11.4680 k = 0.4310 0.4081 0.3967 ( 6316 PWs) bands (ev): -48.2497 -48.2497 -41.5119 -41.5119 -41.4221 -41.4221 -20.3692 -20.3692 -20.2246 -20.2246 -20.0622 -20.0622 -8.3544 -8.3544 1.2841 1.2841 1.7794 1.7794 2.1031 2.1031 4.6695 4.6695 7.2200 7.2200 10.0922 10.0922 11.4758 11.4758 k = 0.4253 0.4181 0.3967 ( 6316 PWs) bands (ev): -48.2496 -48.2496 -41.5102 -41.5102 -41.4238 -41.4238 -20.3692 -20.3692 -20.2248 -20.2248 -20.0622 -20.0622 -8.3541 -8.3541 1.2891 1.2891 1.7600 1.7600 2.1177 2.1177 4.7036 4.7036 7.1359 7.1359 10.1573 10.1573 11.4842 11.4842 k = 0.4195 0.4280 0.3967 ( 6308 PWs) bands (ev): -48.2496 -48.2496 -41.5083 -41.5083 -41.4257 -41.4257 -20.3693 -20.3693 -20.2251 -20.2251 -20.0622 -20.0622 -8.3538 -8.3538 1.2946 1.2946 1.7398 1.7398 2.1330 2.1330 4.7405 4.7405 7.0478 7.0478 10.2264 10.2264 11.4933 11.4933 k = 0.4138 0.4380 0.3967 ( 6328 PWs) bands (ev): -48.2496 -48.2496 -41.5063 -41.5063 -41.4276 -41.4276 -20.3693 -20.3693 -20.2253 -20.2253 -20.0622 -20.0622 -8.3535 -8.3535 1.3005 1.3005 1.7189 1.7189 2.1489 2.1489 4.7801 4.7801 6.9562 6.9562 10.2994 10.2994 11.5030 11.5030 k = 0.4080 0.4479 0.3967 ( 6320 PWs) bands (ev): -48.2496 -48.2496 -41.5042 -41.5042 -41.4297 -41.4297 -20.3694 -20.3694 -20.2255 -20.2255 -20.0621 -20.0621 -8.3531 -8.3531 1.3070 1.3070 1.6976 1.6976 2.1652 2.1652 4.8224 4.8224 6.8617 6.8617 10.3760 10.3760 11.5133 11.5133 k = 0.4023 0.4579 0.3967 ( 6308 PWs) bands (ev): -48.2496 -48.2496 -41.5019 -41.5019 -41.4320 -41.4320 -20.3695 -20.3695 -20.2257 -20.2257 -20.0621 -20.0621 -8.3528 -8.3528 1.3139 1.3139 1.6760 1.6760 2.1818 2.1818 4.8675 4.8675 6.7649 6.7649 10.4559 10.4559 11.5242 11.5242 k = 0.3966 0.4679 0.3967 ( 6308 PWs) bands (ev): -48.2496 -48.2496 -41.4996 -41.4996 -41.4343 -41.4343 -20.3696 -20.3696 -20.2260 -20.2260 -20.0621 -20.0621 -8.3525 -8.3525 1.3213 1.3213 1.6541 1.6541 2.1986 2.1986 4.9153 4.9153 6.6663 6.6663 10.5390 10.5390 11.5357 11.5357 k = 0.3908 0.4778 0.3967 ( 6326 PWs) bands (ev): -48.2496 -48.2496 -41.4971 -41.4971 -41.4368 -41.4368 -20.3696 -20.3696 -20.2262 -20.2262 -20.0621 -20.0621 -8.3522 -8.3522 1.3292 1.3292 1.6323 1.6323 2.2153 2.2153 4.9659 4.9659 6.5665 6.5665 10.6248 10.6248 11.5477 11.5477 k = 0.3851 0.4878 0.3967 ( 6326 PWs) bands (ev): -48.2496 -48.2496 -41.4945 -41.4945 -41.4393 -41.4393 -20.3697 -20.3697 -20.2264 -20.2264 -20.0621 -20.0621 -8.3519 -8.3519 1.3377 1.3377 1.6105 1.6105 2.2317 2.2317 5.0192 5.0192 6.4660 6.4660 10.7132 10.7132 11.5603 11.5603 k = 0.3793 0.4977 0.3967 ( 6322 PWs) bands (ev): -48.2495 -48.2495 -41.4918 -41.4918 -41.4420 -41.4420 -20.3698 -20.3698 -20.2266 -20.2266 -20.0621 -20.0621 -8.3516 -8.3516 1.3468 1.3468 1.5890 1.5890 2.2476 2.2476 5.0752 5.0752 6.3655 6.3655 10.8038 10.8038 11.5733 11.5733 k = 0.3736 0.5077 0.3967 ( 6330 PWs) bands (ev): -48.2495 -48.2495 -41.4891 -41.4891 -41.4448 -41.4448 -20.3698 -20.3698 -20.2267 -20.2267 -20.0620 -20.0620 -8.3513 -8.3513 1.3564 1.3564 1.5679 1.5679 2.2628 2.2628 5.1341 5.1341 6.2654 6.2654 10.8963 10.8963 11.5867 11.5867 k = 0.3678 0.5176 0.3967 ( 6334 PWs) bands (ev): -48.2495 -48.2495 -41.4862 -41.4862 -41.4477 -41.4477 -20.3699 -20.3699 -20.2269 -20.2269 -20.0620 -20.0620 -8.3510 -8.3510 1.3666 1.3666 1.5472 1.5472 2.2770 2.2770 5.1956 5.1956 6.1663 6.1663 10.9904 10.9904 11.6006 11.6006 k = 0.3621 0.5276 0.3967 ( 6346 PWs) bands (ev): -48.2495 -48.2495 -41.4832 -41.4832 -41.4507 -41.4507 -20.3699 -20.3699 -20.2270 -20.2270 -20.0620 -20.0620 -8.3508 -8.3508 1.3774 1.3774 1.5273 1.5273 2.2899 2.2899 5.2600 5.2600 6.0688 6.0688 11.0855 11.0855 11.6147 11.6147 k = 0.3563 0.5375 0.3967 ( 6362 PWs) bands (ev): -48.2495 -48.2495 -41.4801 -41.4801 -41.4538 -41.4538 -20.3700 -20.3700 -20.2272 -20.2272 -20.0620 -20.0620 -8.3506 -8.3506 1.3888 1.3888 1.5081 1.5081 2.3013 2.3013 5.3271 5.3271 5.9734 5.9734 11.1812 11.1812 11.6292 11.6292 k = 0.3506 0.5475 0.3967 ( 6370 PWs) bands (ev): -48.2495 -48.2495 -41.4769 -41.4769 -41.4569 -41.4569 -20.3700 -20.3700 -20.2273 -20.2273 -20.0620 -20.0620 -8.3505 -8.3505 1.4008 1.4008 1.4898 1.4898 2.3107 2.3107 5.3969 5.3969 5.8806 5.8806 11.2766 11.2766 11.6438 11.6438 k = 0.3448 0.5574 0.3967 ( 6370 PWs) bands (ev): -48.2495 -48.2495 -41.4737 -41.4737 -41.4602 -41.4602 -20.3701 -20.3701 -20.2273 -20.2273 -20.0620 -20.0620 -8.3503 -8.3503 1.4134 1.4134 1.4725 1.4725 2.3179 2.3179 5.4696 5.4696 5.7910 5.7910 11.3696 11.3696 11.6568 11.6568 k = 0.3391 0.5674 0.3967 ( 6366 PWs) bands (ev): -48.2495 -48.2495 -41.4703 -41.4703 -41.4635 -41.4635 -20.3701 -20.3701 -20.2274 -20.2274 -20.0620 -20.0620 -8.3503 -8.3503 1.4266 1.4266 1.4565 1.4565 2.3224 2.3224 5.5449 5.5449 5.7050 5.7050 11.4541 11.4541 11.6576 11.6576 k = 0.3333 0.5774 0.3967 ( 6366 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3701 -20.3701 -20.2274 -20.2274 -20.0620 -20.0620 -8.3502 -8.3502 1.4375 1.4375 1.4446 1.4446 2.3240 2.3240 5.6205 5.6205 5.6258 5.6258 11.4995 11.4995 11.6571 11.6571 k = 0.3333 0.5774 0.3967 ( 6366 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3701 -20.3701 -20.2274 -20.2274 -20.0620 -20.0620 -8.3502 -8.3502 1.4375 1.4375 1.4446 1.4446 2.3240 2.3240 5.6205 5.6205 5.6258 5.6258 11.4995 11.4995 11.6571 11.6571 k = 0.3276 0.5674 0.3967 ( 6366 PWs) bands (ev): -48.2495 -48.2495 -41.4704 -41.4704 -41.4635 -41.4635 -20.3701 -20.3701 -20.2274 -20.2274 -20.0620 -20.0620 -8.3503 -8.3503 1.4269 1.4269 1.4562 1.4562 2.3223 2.3223 5.5459 5.5459 5.7042 5.7042 11.4496 11.4496 11.6579 11.6579 k = 0.3218 0.5574 0.3967 ( 6362 PWs) bands (ev): -48.2495 -48.2495 -41.4740 -41.4740 -41.4599 -41.4599 -20.3701 -20.3701 -20.2273 -20.2273 -20.0620 -20.0620 -8.3503 -8.3503 1.4148 1.4148 1.4715 1.4715 2.3169 2.3169 5.4739 5.4739 5.7879 5.7879 11.3539 11.3539 11.6596 11.6596 k = 0.3161 0.5475 0.3967 ( 6362 PWs) bands (ev): -48.2495 -48.2495 -41.4776 -41.4776 -41.4563 -41.4563 -20.3700 -20.3700 -20.2272 -20.2272 -20.0620 -20.0620 -8.3505 -8.3505 1.4040 1.4040 1.4876 1.4876 2.3076 2.3076 5.4073 5.4073 5.8744 5.8744 11.2489 11.2489 11.6622 11.6622 k = 0.3103 0.5375 0.3967 ( 6358 PWs) bands (ev): -48.2495 -48.2495 -41.4813 -41.4813 -41.4526 -41.4526 -20.3700 -20.3700 -20.2271 -20.2271 -20.0620 -20.0620 -8.3507 -8.3507 1.3947 1.3947 1.5044 1.5044 2.2940 2.2940 5.3465 5.3465 5.9637 5.9637 11.1418 11.1418 11.6657 11.6657 k = 0.3046 0.5276 0.3967 ( 6354 PWs) bands (ev): -48.2495 -48.2495 -41.4850 -41.4850 -41.4489 -41.4489 -20.3699 -20.3699 -20.2270 -20.2270 -20.0620 -20.0620 -8.3510 -8.3510 1.3871 1.3871 1.5220 1.5220 2.2759 2.2759 5.2918 5.2918 6.0558 6.0558 11.0345 11.0345 11.6701 11.6701 k = 0.2989 0.5176 0.3967 ( 6344 PWs) bands (ev): -48.2495 -48.2495 -41.4888 -41.4888 -41.4451 -41.4451 -20.3698 -20.3698 -20.2268 -20.2268 -20.0621 -20.0621 -8.3513 -8.3513 1.3811 1.3811 1.5404 1.5404 2.2532 2.2532 5.2433 5.2433 6.1507 6.1507 10.9278 10.9278 11.6755 11.6755 k = 0.2931 0.5077 0.3967 ( 6336 PWs) bands (ev): -48.2496 -48.2496 -41.4926 -41.4926 -41.4413 -41.4413 -20.3696 -20.3696 -20.2266 -20.2266 -20.0621 -20.0621 -8.3518 -8.3518 1.3769 1.3769 1.5595 1.5595 2.2257 2.2257 5.2013 5.2013 6.2483 6.2483 10.8219 10.8219 11.6817 11.6817 k = 0.2874 0.4977 0.3967 ( 6334 PWs) bands (ev): -48.2496 -48.2496 -41.4965 -41.4965 -41.4374 -41.4374 -20.3695 -20.3695 -20.2264 -20.2264 -20.0621 -20.0621 -8.3523 -8.3523 1.3745 1.3745 1.5794 1.5794 2.1935 2.1935 5.1656 5.1656 6.3488 6.3488 10.7171 10.7171 11.6889 11.6889 k = 0.2816 0.4878 0.3967 ( 6322 PWs) bands (ev): -48.2496 -48.2496 -41.5004 -41.5004 -41.4335 -41.4335 -20.3693 -20.3693 -20.2261 -20.2261 -20.0621 -20.0621 -8.3529 -8.3529 1.3740 1.3740 1.6001 1.6001 2.1567 2.1567 5.1363 5.1363 6.4521 6.4521 10.6134 10.6134 11.6972 11.6972 k = 0.2759 0.4778 0.3967 ( 6328 PWs) bands (ev): -48.2496 -48.2496 -41.5043 -41.5043 -41.4296 -41.4296 -20.3691 -20.3691 -20.2258 -20.2258 -20.0622 -20.0622 -8.3536 -8.3536 1.3754 1.3754 1.6215 1.6215 2.1154 2.1154 5.1131 5.1131 6.5582 6.5582 10.5110 10.5110 11.7065 11.7065 k = 0.2701 0.4679 0.3967 ( 6328 PWs) bands (ev): -48.2496 -48.2496 -41.5083 -41.5083 -41.4257 -41.4257 -20.3689 -20.3689 -20.2255 -20.2255 -20.0622 -20.0622 -8.3543 -8.3543 1.3787 1.3787 1.6437 1.6437 2.0698 2.0698 5.0958 5.0958 6.6671 6.6671 10.4100 10.4100 11.7170 11.7170 k = 0.2644 0.4579 0.3967 ( 6336 PWs) bands (ev): -48.2497 -48.2497 -41.5122 -41.5122 -41.4218 -41.4218 -20.3686 -20.3686 -20.2251 -20.2251 -20.0623 -20.0623 -8.3552 -8.3552 1.3840 1.3840 1.6667 1.6667 2.0203 2.0203 5.0840 5.0840 6.7788 6.7788 10.3103 10.3103 11.7288 11.7288 k = 0.2586 0.4479 0.3967 ( 6340 PWs) bands (ev): -48.2497 -48.2497 -41.5162 -41.5162 -41.4178 -41.4178 -20.3683 -20.3683 -20.2247 -20.2247 -20.0623 -20.0623 -8.3561 -8.3561 1.3914 1.3914 1.6904 1.6904 1.9671 1.9671 5.0775 5.0775 6.8933 6.8933 10.2120 10.2120 11.7420 11.7420 k = 0.2529 0.4380 0.3967 ( 6328 PWs) bands (ev): -48.2497 -48.2497 -41.5202 -41.5202 -41.4138 -41.4138 -20.3680 -20.3680 -20.2243 -20.2243 -20.0624 -20.0624 -8.3571 -8.3571 1.4008 1.4008 1.7149 1.7149 1.9107 1.9107 5.0757 5.0757 7.0106 7.0106 10.1151 10.1151 11.7567 11.7567 k = 0.2471 0.4280 0.3967 ( 6332 PWs) bands (ev): -48.2498 -48.2498 -41.5242 -41.5242 -41.4098 -41.4098 -20.3676 -20.3676 -20.2238 -20.2238 -20.0624 -20.0624 -8.3582 -8.3582 1.4123 1.4123 1.7402 1.7402 1.8515 1.8515 5.0782 5.0782 7.1307 7.1307 10.0197 10.0197 11.7731 11.7731 k = 0.2414 0.4181 0.3967 ( 6336 PWs) bands (ev): -48.2498 -48.2498 -41.5283 -41.5283 -41.4059 -41.4059 -20.3672 -20.3672 -20.2233 -20.2233 -20.0625 -20.0625 -8.3594 -8.3594 1.4258 1.4258 1.7658 1.7658 1.7901 1.7901 5.0847 5.0847 7.2537 7.2537 9.9258 9.9258 11.7913 11.7913 k = 0.2356 0.4081 0.3967 ( 6328 PWs) bands (ev): -48.2498 -48.2498 -41.5323 -41.5323 -41.4019 -41.4019 -20.3668 -20.3668 -20.2228 -20.2228 -20.0626 -20.0626 -8.3607 -8.3607 1.4414 1.4414 1.7255 1.7255 1.7932 1.7932 5.0945 5.0945 7.3795 7.3795 9.8334 9.8334 11.8115 11.8115 k = 0.2299 0.3982 0.3967 ( 6324 PWs) bands (ev): -48.2499 -48.2499 -41.5362 -41.5362 -41.3980 -41.3980 -20.3664 -20.3664 -20.2223 -20.2223 -20.0626 -20.0626 -8.3621 -8.3621 1.4591 1.4591 1.6601 1.6601 1.8206 1.8206 5.1073 5.1073 7.5080 7.5080 9.7425 9.7425 11.8335 11.8335 k = 0.2241 0.3882 0.3967 ( 6328 PWs) bands (ev): -48.2499 -48.2499 -41.5402 -41.5402 -41.3940 -41.3940 -20.3659 -20.3659 -20.2217 -20.2217 -20.0627 -20.0627 -8.3636 -8.3636 1.4788 1.4788 1.5932 1.5932 1.8488 1.8488 5.1227 5.1227 7.6395 7.6395 9.6531 9.6531 11.8330 11.8330 k = 0.2184 0.3783 0.3967 ( 6332 PWs) bands (ev): -48.2500 -48.2500 -41.5442 -41.5442 -41.3901 -41.3901 -20.3654 -20.3654 -20.2211 -20.2211 -20.0628 -20.0628 -8.3651 -8.3651 1.5004 1.5004 1.5257 1.5257 1.8776 1.8776 5.1403 5.1403 7.7737 7.7737 9.5652 9.5652 11.8242 11.8242 k = 0.2126 0.3683 0.3967 ( 6324 PWs) bands (ev): -48.2500 -48.2500 -41.5481 -41.5481 -41.3863 -41.3863 -20.3648 -20.3648 -20.2205 -20.2205 -20.0629 -20.0629 -8.3667 -8.3667 1.4566 1.4566 1.5248 1.5248 1.9071 1.9071 5.1595 5.1595 7.9108 7.9108 9.4788 9.4788 11.8128 11.8128 k = 0.2069 0.3584 0.3967 ( 6328 PWs) bands (ev): -48.2501 -48.2501 -41.5520 -41.5520 -41.3824 -41.3824 -20.3643 -20.3643 -20.2199 -20.2199 -20.0630 -20.0630 -8.3684 -8.3684 1.3878 1.3878 1.5506 1.5506 1.9372 1.9372 5.1802 5.1802 8.0507 8.0507 9.3939 9.3939 11.7990 11.7990 k = 0.2011 0.3484 0.3967 ( 6328 PWs) bands (ev): -48.2501 -48.2501 -41.5558 -41.5558 -41.3786 -41.3786 -20.3637 -20.3637 -20.2192 -20.2192 -20.0631 -20.0631 -8.3702 -8.3702 1.3189 1.3189 1.5785 1.5785 1.9680 1.9680 5.2020 5.2020 8.1934 8.1934 9.3105 9.3105 11.7825 11.7825 k = 0.1954 0.3384 0.3967 ( 6338 PWs) bands (ev): -48.2502 -48.2502 -41.5597 -41.5597 -41.3749 -41.3749 -20.3631 -20.3631 -20.2186 -20.2186 -20.0631 -20.0631 -8.3720 -8.3720 1.2501 1.2501 1.6084 1.6084 1.9992 1.9992 5.2245 5.2245 8.3390 8.3390 9.2287 9.2287 11.7634 11.7634 k = 0.1897 0.3285 0.3967 ( 6342 PWs) bands (ev): -48.2502 -48.2502 -41.5634 -41.5634 -41.3712 -41.3712 -20.3625 -20.3625 -20.2179 -20.2179 -20.0632 -20.0632 -8.3739 -8.3739 1.1817 1.1817 1.6401 1.6401 2.0310 2.0310 5.2475 5.2475 8.4873 8.4873 9.1483 9.1483 11.7417 11.7417 k = 0.1839 0.3185 0.3967 ( 6346 PWs) bands (ev): -48.2503 -48.2503 -41.5671 -41.5671 -41.3675 -41.3675 -20.3619 -20.3619 -20.2172 -20.2172 -20.0633 -20.0633 -8.3759 -8.3759 1.1139 1.1139 1.6737 1.6737 2.0632 2.0632 5.2707 5.2707 8.6385 8.6385 9.0695 9.0695 11.7175 11.7175 k = 0.1782 0.3086 0.3967 ( 6346 PWs) bands (ev): -48.2503 -48.2503 -41.5708 -41.5708 -41.3639 -41.3639 -20.3612 -20.3612 -20.2165 -20.2165 -20.0634 -20.0634 -8.3779 -8.3779 1.0469 1.0469 1.7091 1.7091 2.0959 2.0959 5.2940 5.2940 8.7926 8.7926 8.9921 8.9921 11.6907 11.6907 k = 0.1724 0.2986 0.3967 ( 6334 PWs) bands (ev): -48.2504 -48.2504 -41.5744 -41.5744 -41.3604 -41.3604 -20.3605 -20.3605 -20.2157 -20.2157 -20.0635 -20.0635 -8.3800 -8.3800 0.9809 0.9809 1.7463 1.7463 2.1289 2.1289 5.3171 5.3171 8.9161 8.9161 8.9495 8.9495 11.6614 11.6614 k = 0.1667 0.2887 0.3967 ( 6330 PWs) bands (ev): -48.2504 -48.2504 -41.5779 -41.5779 -41.3569 -41.3569 -20.3599 -20.3599 -20.2150 -20.2150 -20.0636 -20.0636 -8.3821 -8.3821 0.9160 0.9160 1.7850 1.7850 2.1622 2.1622 5.3398 5.3398 8.8417 8.8417 9.1091 9.1091 11.6298 11.6298 k = 0.1609 0.2787 0.3967 ( 6326 PWs) bands (ev): -48.2505 -48.2505 -41.5814 -41.5814 -41.3535 -41.3535 -20.3592 -20.3592 -20.2143 -20.2143 -20.0638 -20.0638 -8.3842 -8.3842 0.8524 0.8524 1.8253 1.8253 2.1958 2.1958 5.3621 5.3621 8.7687 8.7687 9.2716 9.2716 11.5960 11.5960 k = 0.1552 0.2688 0.3967 ( 6330 PWs) bands (ev): -48.2506 -48.2506 -41.5847 -41.5847 -41.3502 -41.3502 -20.3585 -20.3585 -20.2135 -20.2135 -20.0639 -20.0639 -8.3863 -8.3863 0.7902 0.7902 1.8670 1.8670 2.2295 2.2295 5.3837 5.3837 8.6972 8.6972 9.4369 9.4369 11.5600 11.5600 k = 0.1494 0.2588 0.3967 ( 6326 PWs) bands (ev): -48.2506 -48.2506 -41.5880 -41.5880 -41.3470 -41.3470 -20.3578 -20.3578 -20.2128 -20.2128 -20.0640 -20.0640 -8.3885 -8.3885 0.7295 0.7295 1.9101 1.9101 2.2633 2.2633 5.4045 5.4045 8.6271 8.6271 9.6050 9.6050 11.5222 11.5222 k = 0.1437 0.2489 0.3967 ( 6326 PWs) bands (ev): -48.2507 -48.2507 -41.5912 -41.5912 -41.3438 -41.3438 -20.3571 -20.3571 -20.2120 -20.2120 -20.0641 -20.0641 -8.3907 -8.3907 0.6704 0.6704 1.9544 1.9544 2.2971 2.2971 5.4246 5.4246 8.5585 8.5585 9.7759 9.7759 11.4826 11.4826 k = 0.1379 0.2389 0.3967 ( 6318 PWs) bands (ev): -48.2507 -48.2507 -41.5944 -41.5944 -41.3407 -41.3407 -20.3564 -20.3564 -20.2113 -20.2113 -20.0642 -20.0642 -8.3928 -8.3928 0.6131 0.6131 1.9998 1.9998 2.3308 2.3308 5.4437 5.4437 8.4913 8.4913 9.9496 9.9496 11.4416 11.4416 k = 0.1322 0.2289 0.3967 ( 6318 PWs) bands (ev): -48.2508 -48.2508 -41.5974 -41.5974 -41.3378 -41.3378 -20.3557 -20.3557 -20.2106 -20.2106 -20.0643 -20.0643 -8.3950 -8.3950 0.5576 0.5576 2.0461 2.0461 2.3644 2.3644 5.4619 5.4619 8.4255 8.4255 10.1261 10.1261 11.3992 11.3992 k = 0.1264 0.2190 0.3967 ( 6326 PWs) bands (ev): -48.2509 -48.2509 -41.6003 -41.6003 -41.3349 -41.3349 -20.3550 -20.3550 -20.2098 -20.2098 -20.0644 -20.0644 -8.3971 -8.3971 0.5039 0.5039 2.0932 2.0932 2.3978 2.3978 5.4791 5.4791 8.3613 8.3613 10.3054 10.3054 11.3558 11.3558 k = 0.1207 0.2090 0.3967 ( 6320 PWs) bands (ev): -48.2509 -48.2509 -41.6032 -41.6032 -41.3321 -41.3321 -20.3544 -20.3544 -20.2091 -20.2091 -20.0645 -20.0645 -8.3993 -8.3993 0.4523 0.4523 2.1409 2.1409 2.4308 2.4308 5.4954 5.4954 8.2985 8.2985 10.4874 10.4874 11.3117 11.3117 k = 0.1149 0.1991 0.3967 ( 6316 PWs) bands (ev): -48.2510 -48.2510 -41.6059 -41.6059 -41.3295 -41.3295 -20.3537 -20.3537 -20.2084 -20.2084 -20.0646 -20.0646 -8.4014 -8.4014 0.4026 0.4026 2.1890 2.1890 2.4633 2.4633 5.5105 5.5105 8.2373 8.2373 10.6722 10.6722 11.2670 11.2670 k = 0.1092 0.1891 0.3967 ( 6308 PWs) bands (ev): -48.2510 -48.2510 -41.6085 -41.6085 -41.3269 -41.3269 -20.3531 -20.3531 -20.2077 -20.2077 -20.0647 -20.0647 -8.4034 -8.4034 0.3551 0.3551 2.2373 2.2373 2.4953 2.4953 5.5247 5.5247 8.1777 8.1777 10.8597 10.8597 11.2222 11.2222 k = 0.1034 0.1792 0.3967 ( 6320 PWs) bands (ev): -48.2511 -48.2511 -41.6110 -41.6110 -41.3244 -41.3244 -20.3525 -20.3525 -20.2070 -20.2070 -20.0648 -20.0648 -8.4054 -8.4054 0.3097 0.3097 2.2857 2.2857 2.5266 2.5266 5.5379 5.5379 8.1197 8.1197 11.0499 11.0499 11.1774 11.1774 k = 0.0977 0.1692 0.3967 ( 6322 PWs) bands (ev): -48.2511 -48.2511 -41.6134 -41.6134 -41.3221 -41.3221 -20.3519 -20.3519 -20.2064 -20.2064 -20.0648 -20.0648 -8.4074 -8.4074 0.2666 0.2666 2.3338 2.3338 2.5571 2.5571 5.5501 5.5501 8.0634 8.0634 11.1329 11.1329 11.2428 11.2428 k = 0.0920 0.1593 0.3967 ( 6334 PWs) bands (ev): -48.2512 -48.2512 -41.6157 -41.6157 -41.3199 -41.3199 -20.3513 -20.3513 -20.2057 -20.2057 -20.0649 -20.0649 -8.4092 -8.4092 0.2256 0.2256 2.3814 2.3814 2.5867 2.5867 5.5613 5.5613 8.0090 8.0090 11.0891 11.0891 11.4099 11.4099 k = 0.0862 0.1493 0.3967 ( 6330 PWs) bands (ev): -48.2512 -48.2512 -41.6178 -41.6178 -41.3178 -41.3178 -20.3507 -20.3507 -20.2051 -20.2051 -20.0650 -20.0650 -8.4111 -8.4111 0.1870 0.1870 2.4283 2.4283 2.6154 2.6154 5.5715 5.5715 7.9564 7.9564 11.0462 11.0462 11.3287 11.3287 k = 0.0805 0.1394 0.3967 ( 6314 PWs) bands (ev): -48.2513 -48.2513 -41.6199 -41.6199 -41.3158 -41.3158 -20.3502 -20.3502 -20.2045 -20.2045 -20.0651 -20.0651 -8.4128 -8.4128 0.1507 0.1507 2.4743 2.4743 2.6429 2.6429 5.5809 5.5809 7.9060 7.9060 11.0045 11.0045 11.2509 11.2509 k = 0.0747 0.1294 0.3967 ( 6310 PWs) bands (ev): -48.2513 -48.2513 -41.6217 -41.6217 -41.3139 -41.3139 -20.3497 -20.3497 -20.2040 -20.2040 -20.0652 -20.0652 -8.4144 -8.4144 0.1167 0.1167 2.5189 2.5189 2.6691 2.6691 5.5894 5.5894 7.8577 7.8577 10.9643 10.9643 11.1768 11.1768 k = 0.0690 0.1195 0.3967 ( 6318 PWs) bands (ev): -48.2514 -48.2514 -41.6235 -41.6235 -41.3122 -41.3122 -20.3492 -20.3492 -20.2034 -20.2034 -20.0652 -20.0652 -8.4160 -8.4160 0.0852 0.0852 2.5620 2.5620 2.6940 2.6940 5.5970 5.5970 7.8117 7.8117 10.9258 10.9258 11.1069 11.1069 k = 0.0632 0.1095 0.3967 ( 6322 PWs) bands (ev): -48.2514 -48.2514 -41.6252 -41.6252 -41.3106 -41.3106 -20.3488 -20.3488 -20.2029 -20.2029 -20.0653 -20.0653 -8.4174 -8.4174 0.0561 0.0561 2.6031 2.6031 2.7174 2.7174 5.6039 5.6039 7.7683 7.7683 10.8894 10.8894 11.0415 11.0415 k = 0.0575 0.0995 0.3967 ( 6324 PWs) bands (ev): -48.2514 -48.2514 -41.6267 -41.6267 -41.3092 -41.3092 -20.3484 -20.3484 -20.2025 -20.2025 -20.0653 -20.0653 -8.4188 -8.4188 0.0294 0.0294 2.6421 2.6421 2.7393 2.7393 5.6100 5.6100 7.7277 7.7277 10.8552 10.8552 10.9808 10.9808 k = 0.0517 0.0896 0.3967 ( 6328 PWs) bands (ev): -48.2515 -48.2515 -41.6280 -41.6280 -41.3079 -41.3079 -20.3480 -20.3480 -20.2021 -20.2021 -20.0654 -20.0654 -8.4200 -8.4200 0.0052 0.0052 2.6785 2.6785 2.7594 2.7594 5.6154 5.6154 7.6900 7.6900 10.8235 10.8235 10.9251 10.9251 k = 0.0460 0.0796 0.3967 ( 6324 PWs) bands (ev): -48.2515 -48.2515 -41.6292 -41.6292 -41.3067 -41.3067 -20.3477 -20.3477 -20.2017 -20.2017 -20.0654 -20.0654 -8.4212 -8.4212 -0.0165 -0.0165 2.7121 2.7121 2.7778 2.7778 5.6201 5.6201 7.6554 7.6554 10.7946 10.7946 10.8747 10.8747 k = 0.0402 0.0697 0.3967 ( 6328 PWs) bands (ev): -48.2515 -48.2515 -41.6303 -41.6303 -41.3056 -41.3056 -20.3474 -20.3474 -20.2013 -20.2013 -20.0655 -20.0655 -8.4222 -8.4222 -0.0357 -0.0357 2.7426 2.7426 2.7942 2.7942 5.6242 5.6242 7.6243 7.6243 10.7685 10.7685 10.8298 10.8298 k = 0.0345 0.0597 0.3967 ( 6332 PWs) bands (ev): -48.2515 -48.2515 -41.6313 -41.6313 -41.3047 -41.3047 -20.3471 -20.3471 -20.2010 -20.2010 -20.0655 -20.0655 -8.4230 -8.4230 -0.0524 -0.0524 2.7696 2.7696 2.8088 2.8088 5.6276 5.6276 7.5967 7.5967 10.7456 10.7456 10.7905 10.7905 k = 0.0287 0.0498 0.3967 ( 6336 PWs) bands (ev): -48.2516 -48.2516 -41.6321 -41.6321 -41.3039 -41.3039 -20.3469 -20.3469 -20.2008 -20.2008 -20.0656 -20.0656 -8.4238 -8.4238 -0.0665 -0.0665 2.7928 2.7928 2.8214 2.8214 5.6305 5.6305 7.5730 7.5730 10.7259 10.7259 10.7570 10.7570 k = 0.0230 0.0398 0.3967 ( 6324 PWs) bands (ev): -48.2516 -48.2516 -41.6327 -41.6327 -41.3033 -41.3033 -20.3467 -20.3467 -20.2006 -20.2006 -20.0656 -20.0656 -8.4244 -8.4244 -0.0780 -0.0780 2.8119 2.8119 2.8320 2.8320 5.6328 5.6328 7.5533 7.5533 10.7095 10.7095 10.7295 10.7295 k = 0.0172 0.0299 0.3967 ( 6308 PWs) bands (ev): -48.2516 -48.2516 -41.6332 -41.6332 -41.3028 -41.3028 -20.3466 -20.3466 -20.2004 -20.2004 -20.0656 -20.0656 -8.4249 -8.4249 -0.0871 -0.0871 2.8266 2.8266 2.8407 2.8407 5.6346 5.6346 7.5378 7.5378 10.6967 10.6967 10.7079 10.7079 k = 0.0115 0.0199 0.3967 ( 6304 PWs) bands (ev): -48.2516 -48.2516 -41.6336 -41.6336 -41.3024 -41.3024 -20.3465 -20.3465 -20.2003 -20.2003 -20.0656 -20.0656 -8.4252 -8.4252 -0.0935 -0.0935 2.8366 2.8366 2.8477 2.8477 5.6358 5.6358 7.5266 7.5266 10.6875 10.6875 10.6925 10.6925 k = 0.0057 0.0100 0.3967 ( 6308 PWs) bands (ev): -48.2516 -48.2516 -41.6338 -41.6338 -41.3022 -41.3022 -20.3464 -20.3464 -20.2002 -20.2002 -20.0656 -20.0656 -8.4254 -8.4254 -0.0974 -0.0974 2.8421 2.8421 2.8524 2.8524 5.6366 5.6366 7.5198 7.5198 10.6819 10.6819 10.6832 10.6832 k = 0.0000 0.0000 0.3967 ( 6304 PWs) bands (ev): -48.2516 -48.2516 -41.6339 -41.6339 -41.3021 -41.3021 -20.3464 -20.3464 -20.2002 -20.2002 -20.0656 -20.0656 -8.4255 -8.4255 -0.0987 -0.0987 2.8439 2.8439 2.8540 2.8540 5.6368 5.6368 7.5176 7.5176 10.6799 10.6799 10.6803 10.6803 k = 0.5000 0.2887 0.3967 ( 6332 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4120 -41.4120 -20.3688 -20.3688 -20.2231 -20.2231 -20.0623 -20.0623 -8.3564 -8.3564 1.2563 1.2563 1.9062 1.9062 2.0112 2.0112 4.4732 4.4732 7.7532 7.7532 9.6968 9.6968 11.4267 11.4267 k = 0.5000 0.2887 0.3854 ( 6332 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4120 -41.4120 -20.3688 -20.3688 -20.2231 -20.2231 -20.0623 -20.0623 -8.3566 -8.3566 1.2555 1.2555 1.9061 1.9061 2.0125 2.0125 4.4760 4.4760 7.7497 7.7497 9.7012 9.7012 11.4198 11.4198 k = 0.5000 0.2887 0.3741 ( 6318 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4119 -41.4119 -20.3688 -20.3688 -20.2231 -20.2231 -20.0622 -20.0622 -8.3574 -8.3574 1.2533 1.2533 1.9060 1.9060 2.0163 2.0163 4.4843 4.4843 7.7394 7.7394 9.7141 9.7141 11.3990 11.3990 k = 0.5000 0.2887 0.3627 ( 6324 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4120 -41.4120 -20.3688 -20.3688 -20.2231 -20.2231 -20.0621 -20.0621 -8.3586 -8.3586 1.2496 1.2496 1.9058 1.9058 2.0226 2.0226 4.4982 4.4982 7.7225 7.7225 9.7355 9.7355 11.3649 11.3649 k = 0.5000 0.2887 0.3514 ( 6332 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4120 -41.4120 -20.3688 -20.3688 -20.2231 -20.2231 -20.0620 -20.0620 -8.3603 -8.3603 1.2444 1.2444 1.9056 1.9056 2.0313 2.0313 4.5176 4.5176 7.6994 7.6994 9.7647 9.7647 11.3177 11.3177 k = 0.5000 0.2887 0.3401 ( 6322 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4119 -41.4119 -20.3688 -20.3688 -20.2231 -20.2231 -20.0618 -20.0618 -8.3624 -8.3624 1.2380 1.2380 1.9052 1.9052 2.0425 2.0425 4.5424 4.5424 7.6708 7.6708 9.8014 9.8014 11.2583 11.2583 k = 0.5000 0.2887 0.3287 ( 6320 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4119 -41.4119 -20.3688 -20.3688 -20.2231 -20.2231 -20.0615 -20.0615 -8.3650 -8.3650 1.2303 1.2303 1.9048 1.9048 2.0561 2.0561 4.5725 4.5725 7.6371 7.6371 9.8448 9.8448 11.1875 11.1875 k = 0.5000 0.2887 0.3174 ( 6316 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4119 -41.4119 -20.3688 -20.3688 -20.2231 -20.2231 -20.0613 -20.0613 -8.3680 -8.3680 1.2215 1.2215 1.9043 1.9043 2.0720 2.0720 4.6078 4.6078 7.5991 7.5991 9.8945 9.8945 11.1061 11.1061 k = 0.5000 0.2887 0.3061 ( 6316 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4119 -41.4119 -20.3687 -20.3687 -20.2231 -20.2231 -20.0610 -20.0610 -8.3714 -8.3714 1.2116 1.2116 1.9038 1.9038 2.0900 2.0900 4.6482 4.6482 7.5573 7.5573 9.9497 9.9497 11.0150 11.0150 k = 0.5000 0.2887 0.2947 ( 6318 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4119 -41.4119 -20.3687 -20.3687 -20.2231 -20.2231 -20.0606 -20.0606 -8.3751 -8.3751 1.2008 1.2008 1.9032 1.9032 2.1102 2.1102 4.6935 4.6935 7.5124 7.5124 10.0099 10.0099 10.9153 10.9153 k = 0.5000 0.2887 0.2834 ( 6318 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4119 -41.4119 -20.3687 -20.3687 -20.2232 -20.2232 -20.0603 -20.0603 -8.3792 -8.3792 1.1892 1.1892 1.9025 1.9025 2.1324 2.1324 4.7436 4.7436 7.4649 7.4649 10.0746 10.0746 10.8078 10.8078 k = 0.5000 0.2887 0.2720 ( 6320 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4119 -41.4119 -20.3687 -20.3687 -20.2232 -20.2232 -20.0599 -20.0599 -8.3836 -8.3836 1.1769 1.1769 1.9018 1.9018 2.1564 2.1564 4.7983 4.7983 7.4153 7.4153 10.1433 10.1433 10.6935 10.6935 k = 0.5000 0.2887 0.2607 ( 6324 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4119 -41.4119 -20.3687 -20.3687 -20.2232 -20.2232 -20.0595 -20.0595 -8.3883 -8.3883 1.1642 1.1642 1.9010 1.9010 2.1821 2.1821 4.8576 4.8576 7.3641 7.3641 10.2156 10.2156 10.5732 10.5732 k = 0.5000 0.2887 0.2494 ( 6328 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4120 -41.4120 -20.3686 -20.3686 -20.2232 -20.2232 -20.0590 -20.0590 -8.3931 -8.3931 1.1510 1.1510 1.9002 1.9002 2.2094 2.2094 4.9211 4.9211 7.3117 7.3117 10.2909 10.2909 10.4477 10.4477 k = 0.5000 0.2887 0.2380 ( 6324 PWs) bands (ev): -48.2497 -48.2497 -41.5221 -41.5221 -41.4120 -41.4120 -20.3686 -20.3686 -20.2232 -20.2232 -20.0586 -20.0586 -8.3982 -8.3982 1.1375 1.1375 1.8994 1.8994 2.2381 2.2381 4.9889 4.9889 7.2585 7.2585 10.3178 10.3178 10.3691 10.3691 k = 0.5000 0.2887 0.2267 ( 6320 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3686 -20.3686 -20.2232 -20.2232 -20.0581 -20.0581 -8.4034 -8.4034 1.1239 1.1239 1.8985 1.8985 2.2680 2.2680 5.0607 5.0607 7.2049 7.2049 10.1842 10.1842 10.4497 10.4497 k = 0.5000 0.2887 0.2154 ( 6322 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3686 -20.3686 -20.2232 -20.2232 -20.0576 -20.0576 -8.4087 -8.4087 1.1103 1.1103 1.8976 1.8976 2.2989 2.2989 5.1363 5.1363 7.1512 7.1512 10.0474 10.0474 10.5325 10.5325 k = 0.5000 0.2887 0.2040 ( 6330 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3685 -20.3685 -20.2233 -20.2233 -20.0571 -20.0571 -8.4140 -8.4140 1.0968 1.0968 1.8968 1.8968 2.3306 2.3306 5.2156 5.2156 7.0978 7.0978 9.9082 9.9082 10.6171 10.6171 k = 0.5000 0.2887 0.1927 ( 6330 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3685 -20.3685 -20.2233 -20.2233 -20.0566 -20.0566 -8.4193 -8.4193 1.0834 1.0834 1.8959 1.8959 2.3629 2.3629 5.2985 5.2985 7.0449 7.0449 9.7671 9.7671 10.7033 10.7033 k = 0.5000 0.2887 0.1814 ( 6326 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3685 -20.3685 -20.2233 -20.2233 -20.0561 -20.0561 -8.4247 -8.4247 1.0703 1.0703 1.8950 1.8950 2.3955 2.3955 5.3847 5.3847 6.9928 6.9928 9.6245 9.6245 10.7908 10.7908 k = 0.5000 0.2887 0.1700 ( 6332 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3685 -20.3685 -20.2233 -20.2233 -20.0557 -20.0557 -8.4299 -8.4299 1.0576 1.0576 1.8941 1.8941 2.4282 2.4282 5.4741 5.4741 6.9419 6.9419 9.4809 9.4809 10.8793 10.8793 k = 0.5000 0.2887 0.1587 ( 6332 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3685 -20.3685 -20.2233 -20.2233 -20.0552 -20.0552 -8.4351 -8.4351 1.0454 1.0454 1.8933 1.8933 2.4606 2.4606 5.5666 5.5666 6.8924 6.8924 9.3367 9.3367 10.9684 10.9684 k = 0.5000 0.2887 0.1474 ( 6328 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3684 -20.3684 -20.2233 -20.2233 -20.0547 -20.0547 -8.4400 -8.4400 1.0336 1.0336 1.8924 1.8924 2.4927 2.4927 5.6619 5.6619 6.8446 6.8446 9.1925 9.1925 11.0580 11.0580 k = 0.5000 0.2887 0.1360 ( 6324 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3684 -20.3684 -20.2233 -20.2233 -20.0543 -20.0543 -8.4448 -8.4448 1.0225 1.0225 1.8916 1.8916 2.5240 2.5240 5.7598 5.7598 6.7988 6.7988 9.0486 9.0486 11.1475 11.1475 k = 0.5000 0.2887 0.1247 ( 6322 PWs) bands (ev): -48.2498 -48.2498 -41.5221 -41.5221 -41.4120 -41.4120 -20.3684 -20.3684 -20.2234 -20.2234 -20.0539 -20.0539 -8.4494 -8.4494 1.0121 1.0121 1.8909 1.8909 2.5542 2.5542 5.8600 5.8600 6.7553 6.7553 8.9055 8.9055 11.2366 11.2366 k = 0.5000 0.2887 0.1134 ( 6334 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3684 -20.3684 -20.2234 -20.2234 -20.0535 -20.0535 -8.4536 -8.4536 1.0024 1.0024 1.8902 1.8902 2.5832 2.5832 5.9623 5.9623 6.7143 6.7143 8.7636 8.7636 11.3247 11.3247 k = 0.5000 0.2887 0.1020 ( 6332 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3684 -20.3684 -20.2234 -20.2234 -20.0531 -20.0531 -8.4576 -8.4576 0.9934 0.9934 1.8895 1.8895 2.6105 2.6105 6.0662 6.0662 6.6762 6.6762 8.6235 8.6235 11.4112 11.4112 k = 0.5000 0.2887 0.0907 ( 6328 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0528 -20.0528 -8.4613 -8.4613 0.9853 0.9853 1.8889 1.8889 2.6359 2.6359 6.1713 6.1713 6.6412 6.6412 8.4857 8.4857 11.4953 11.4953 k = 0.5000 0.2887 0.0793 ( 6328 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0525 -20.0525 -8.4646 -8.4646 0.9781 0.9781 1.8883 1.8883 2.6590 2.6590 6.2767 6.2767 6.6096 6.6096 8.3512 8.3512 11.5760 11.5760 k = 0.5000 0.2887 0.0680 ( 6320 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0522 -20.0522 -8.4675 -8.4675 0.9717 0.9717 1.8878 1.8878 2.6798 2.6798 6.3817 6.3817 6.5816 6.5816 8.2209 8.2209 11.6522 11.6522 k = 0.5000 0.2887 0.0567 ( 6320 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4119 -41.4119 -20.3683 -20.3683 -20.2234 -20.2234 -20.0520 -20.0520 -8.4699 -8.4699 0.9663 0.9663 1.8874 1.8874 2.6978 2.6978 6.4845 6.4845 6.5574 6.5574 8.0965 8.0965 11.7224 11.7224 k = 0.5000 0.2887 0.0453 ( 6328 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0518 -20.0518 -8.4720 -8.4720 0.9618 0.9618 1.8871 1.8871 2.7129 2.7129 6.5374 6.5374 6.5828 6.5828 7.9805 7.9805 11.7845 11.7845 k = 0.5000 0.2887 0.0340 ( 6320 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4119 -41.4119 -20.3683 -20.3683 -20.2234 -20.2234 -20.0516 -20.0516 -8.4736 -8.4736 0.9583 0.9583 1.8868 1.8868 2.7248 2.7248 6.5216 6.5216 6.6727 6.6727 7.8767 7.8767 11.8366 11.8366 k = 0.5000 0.2887 0.0227 ( 6324 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0515 -20.0515 -8.4748 -8.4748 0.9558 0.9558 1.8866 1.8866 2.7335 2.7335 6.5102 6.5102 6.7481 6.7481 7.7914 7.7914 11.8763 11.8763 k = 0.5000 0.2887 0.0113 ( 6324 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0514 -20.0514 -8.4755 -8.4755 0.9543 0.9543 1.8865 1.8865 2.7387 2.7387 6.5033 6.5033 6.8000 6.8000 7.7335 7.7335 11.9012 11.9012 k = 0.5000 0.2887-0.0000 ( 6336 PWs) bands (ev): -48.2498 -48.2498 -41.5222 -41.5222 -41.4120 -41.4120 -20.3683 -20.3683 -20.2234 -20.2234 -20.0514 -20.0514 -8.4757 -8.4757 0.9538 0.9538 1.8865 1.8865 2.7404 2.7404 6.5010 6.5010 6.8188 6.8188 7.7127 7.7127 11.9097 11.9097 k = 0.3333 0.5774-0.0000 ( 6297 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0510 -20.0510 -8.4658 -8.4658 1.2481 1.2481 1.2554 1.2554 2.8978 2.8978 7.4498 7.4498 7.4578 7.4578 8.9546 8.9546 8.9546 8.9546 k = 0.3333 0.5774 0.0113 ( 6303 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0511 -20.0511 -8.4656 -8.4656 1.2484 1.2484 1.2558 1.2558 2.8965 2.8965 7.4407 7.4407 7.4487 7.4487 8.9652 8.9652 8.9653 8.9653 k = 0.3333 0.5774 0.0227 ( 6306 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0511 -20.0511 -8.4649 -8.4649 1.2494 1.2494 1.2568 1.2568 2.8928 2.8928 7.4142 7.4142 7.4220 7.4220 8.9965 8.9965 8.9967 8.9967 k = 0.3333 0.5774 0.0340 ( 6318 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0512 -20.0512 -8.4638 -8.4638 1.2511 1.2511 1.2585 1.2585 2.8865 2.8865 7.3724 7.3724 7.3800 7.3800 9.0462 9.0462 9.0467 9.0467 k = 0.3333 0.5774 0.0453 ( 6321 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0514 -20.0514 -8.4622 -8.4622 1.2535 1.2535 1.2608 1.2608 2.8778 2.8778 7.3180 7.3180 7.3254 7.3254 9.1116 9.1116 9.1123 9.1123 k = 0.3333 0.5774 0.0567 ( 6318 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0516 -20.0516 -8.4602 -8.4602 1.2565 1.2565 1.2638 1.2638 2.8669 2.8669 7.2539 7.2539 7.2610 7.2610 9.1897 9.1897 9.1907 9.1907 k = 0.3333 0.5774 0.0680 ( 6318 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0518 -20.0518 -8.4578 -8.4578 1.2601 1.2601 1.2675 1.2675 2.8537 2.8537 7.1827 7.1827 7.1896 7.1896 9.2780 9.2780 9.2793 9.2793 k = 0.3333 0.5774 0.0793 ( 6312 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0521 -20.0521 -8.4550 -8.4550 1.2644 1.2644 1.2717 1.2717 2.8384 2.8384 7.1064 7.1064 7.1131 7.1131 9.3741 9.3741 9.3757 9.3757 k = 0.3333 0.5774 0.0907 ( 6318 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0524 -20.0524 -8.4518 -8.4518 1.2692 1.2692 1.2766 1.2766 2.8212 2.8212 7.0269 7.0269 7.0334 7.0334 9.4763 9.4763 9.4782 9.4782 k = 0.3333 0.5774 0.1020 ( 6318 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3696 -20.3696 -20.2277 -20.2277 -20.0527 -20.0527 -8.4482 -8.4482 1.2746 1.2746 1.2820 1.2820 2.8023 2.8023 6.9454 6.9454 6.9517 6.9517 9.5831 9.5831 9.5853 9.5853 k = 0.3333 0.5774 0.1134 ( 6330 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3697 -20.3697 -20.2277 -20.2277 -20.0531 -20.0531 -8.4444 -8.4444 1.2806 1.2806 1.2879 1.2879 2.7818 2.7818 6.8630 6.8630 6.8692 6.8692 9.6448 9.6448 9.6935 9.6956 k = 0.3333 0.5774 0.1247 ( 6324 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3697 -20.3697 -20.2276 -20.2276 -20.0535 -20.0535 -8.4402 -8.4402 1.2870 1.2870 1.2943 1.2943 2.7599 2.7599 6.7805 6.7805 6.7866 6.7866 9.6925 9.6925 9.8061 9.8081 k = 0.3333 0.5774 0.1360 ( 6312 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3697 -20.3697 -20.2276 -20.2276 -20.0539 -20.0539 -8.4358 -8.4358 1.2938 1.2938 1.3011 1.3011 2.7369 2.7369 6.6986 6.6986 6.7045 6.7045 9.7438 9.7438 9.9204 9.9204 k = 0.3333 0.5774 0.1474 ( 6327 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3697 -20.3697 -20.2276 -20.2276 -20.0544 -20.0544 -8.4312 -8.4312 1.3011 1.3011 1.3084 1.3084 2.7129 2.7129 6.6178 6.6178 6.6236 6.6236 9.7988 9.7988 10.0357 10.0381 k = 0.3333 0.5774 0.1587 ( 6327 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3697 -20.3697 -20.2276 -20.2276 -20.0548 -20.0548 -8.4264 -8.4264 1.3087 1.3087 1.3160 1.3160 2.6881 2.6881 6.5385 6.5385 6.5443 6.5443 9.8571 9.8571 10.1509 10.1509 k = 0.3333 0.5774 0.1700 ( 6327 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3698 -20.3698 -20.2276 -20.2276 -20.0553 -20.0553 -8.4214 -8.4214 1.3166 1.3166 1.3239 1.3239 2.6628 2.6628 6.4612 6.4612 6.4668 6.4668 9.9186 9.9186 10.2658 10.2659 k = 0.3333 0.5774 0.1814 ( 6351 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3698 -20.3698 -20.2276 -20.2276 -20.0558 -20.0558 -8.4163 -8.4163 1.3248 1.3248 1.3320 1.3320 2.6372 2.6372 6.3860 6.3860 6.3916 6.3916 9.9832 9.9832 10.3799 10.3832 k = 0.3333 0.5774 0.1927 ( 6339 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3698 -20.3698 -20.2276 -20.2276 -20.0563 -20.0563 -8.4112 -8.4112 1.3331 1.3331 1.3403 1.3403 2.6115 2.6115 6.3133 6.3133 6.3189 6.3189 10.0506 10.0506 10.4922 10.4922 k = 0.3333 0.5774 0.2040 ( 6345 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3698 -20.3698 -20.2275 -20.2275 -20.0568 -20.0568 -8.4060 -8.4060 1.3416 1.3416 1.3488 1.3488 2.5859 2.5859 6.2434 6.2434 6.2489 6.2489 10.1206 10.1206 10.6025 10.6025 k = 0.3333 0.5774 0.2154 ( 6339 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3699 -20.3699 -20.2275 -20.2275 -20.0573 -20.0573 -8.4008 -8.4008 1.3501 1.3501 1.3573 1.3573 2.5605 2.5605 6.1764 6.1764 6.1818 6.1818 10.1932 10.1932 10.7103 10.7103 k = 0.3333 0.5774 0.2267 ( 6339 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3699 -20.3699 -20.2275 -20.2275 -20.0577 -20.0577 -8.3957 -8.3957 1.3586 1.3586 1.3658 1.3658 2.5357 2.5357 6.1125 6.1125 6.1179 6.1179 10.2681 10.2681 10.8149 10.8149 k = 0.3333 0.5774 0.2380 ( 6345 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3699 -20.3699 -20.2275 -20.2275 -20.0582 -20.0582 -8.3907 -8.3907 1.3670 1.3670 1.3742 1.3742 2.5115 2.5115 6.0518 6.0518 6.0573 6.0573 10.3452 10.3452 10.9159 10.9159 k = 0.3333 0.5774 0.2494 ( 6339 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3699 -20.3699 -20.2275 -20.2275 -20.0587 -20.0587 -8.3858 -8.3858 1.3752 1.3752 1.3824 1.3824 2.4882 2.4882 5.9947 5.9947 6.0001 6.0001 10.4243 10.4243 11.0127 11.0127 k = 0.3333 0.5774 0.2607 ( 6330 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3699 -20.3699 -20.2275 -20.2275 -20.0591 -20.0591 -8.3811 -8.3811 1.3833 1.3833 1.3904 1.3904 2.4659 2.4659 5.9411 5.9411 5.9465 5.9465 10.5052 10.5052 11.1048 11.1048 k = 0.3333 0.5774 0.2720 ( 6339 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3700 -20.3700 -20.2275 -20.2275 -20.0595 -20.0595 -8.3766 -8.3766 1.3910 1.3910 1.3981 1.3981 2.4448 2.4448 5.8913 5.8913 5.8967 5.8967 10.5878 10.5878 11.1917 11.1917 k = 0.3333 0.5774 0.2834 ( 6333 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3700 -20.3700 -20.2274 -20.2274 -20.0599 -20.0599 -8.3723 -8.3723 1.3983 1.3983 1.4054 1.4054 2.4250 2.4250 5.8454 5.8454 5.8508 5.8508 10.6720 10.6720 11.2729 11.2729 k = 0.3333 0.5774 0.2947 ( 6342 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3700 -20.3700 -20.2274 -20.2274 -20.0603 -20.0603 -8.3684 -8.3684 1.4052 1.4052 1.4123 1.4123 2.4067 2.4067 5.8035 5.8035 5.8088 5.8088 10.7575 10.7575 11.3480 11.3480 k = 0.3333 0.5774 0.3061 ( 6348 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3700 -20.3700 -20.2274 -20.2274 -20.0606 -20.0606 -8.3647 -8.3647 1.4116 1.4116 1.4187 1.4187 2.3899 2.3899 5.7657 5.7657 5.7710 5.7710 10.8443 10.8443 11.4165 11.4165 k = 0.3333 0.5774 0.3174 ( 6345 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3700 -20.3700 -20.2274 -20.2274 -20.0610 -20.0610 -8.3615 -8.3615 1.4174 1.4174 1.4245 1.4245 2.3749 2.3749 5.7320 5.7320 5.7373 5.7373 10.9321 10.9321 11.4780 11.4780 k = 0.3333 0.5774 0.3287 ( 6339 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3700 -20.3700 -20.2274 -20.2274 -20.0612 -20.0612 -8.3586 -8.3586 1.4226 1.4226 1.4297 1.4297 2.3617 2.3617 5.7027 5.7027 5.7080 5.7080 11.0208 11.0208 11.5321 11.5321 k = 0.3333 0.5774 0.3401 ( 6339 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3701 -20.3701 -20.2274 -20.2274 -20.0615 -20.0615 -8.3561 -8.3561 1.4270 1.4270 1.4341 1.4341 2.3503 2.3503 5.6777 5.6777 5.6830 5.6830 11.1101 11.1101 11.5785 11.5785 k = 0.3333 0.5774 0.3514 ( 6342 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3701 -20.3701 -20.2274 -20.2274 -20.0616 -20.0616 -8.3540 -8.3540 1.4308 1.4308 1.4378 1.4378 2.3409 2.3409 5.6572 5.6572 5.6625 5.6625 11.1997 11.1997 11.6169 11.6169 k = 0.3333 0.5774 0.3627 ( 6348 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3701 -20.3701 -20.2274 -20.2274 -20.0618 -20.0618 -8.3524 -8.3524 1.4337 1.4337 1.4408 1.4408 2.3336 2.3336 5.6412 5.6412 5.6465 5.6465 11.2890 11.2890 11.6470 11.6470 k = 0.3333 0.5774 0.3741 ( 6354 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3701 -20.3701 -20.2274 -20.2274 -20.0619 -20.0619 -8.3512 -8.3512 1.4358 1.4358 1.4429 1.4429 2.3283 2.3283 5.6297 5.6297 5.6350 5.6350 11.3763 11.3763 11.6686 11.6686 k = 0.3333 0.5774 0.3854 ( 6366 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3701 -20.3701 -20.2274 -20.2274 -20.0620 -20.0620 -8.3505 -8.3505 1.4371 1.4371 1.4442 1.4442 2.3251 2.3251 5.6228 5.6228 5.6281 5.6281 11.4563 11.4563 11.6811 11.6811 k = 0.3333 0.5774 0.3967 ( 6366 PWs) bands (ev): -48.2495 -48.2495 -41.4669 -41.4669 -41.4669 -41.4669 -20.3701 -20.3701 -20.2274 -20.2274 -20.0620 -20.0620 -8.3502 -8.3502 1.4375 1.4375 1.4446 1.4446 2.3240 2.3240 5.6205 5.6205 5.6258 5.6258 11.4995 11.4995 11.6571 11.6571 Writing output data file NaLi2N.save init_run : 0.18s CPU 0.27s WALL ( 1 calls) electrons : 70.03s CPU 71.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 70.02s CPU 71.31s 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 : 0.03s CPU 0.05s WALL ( 388 calls) cegterg : 61.21s CPU 61.96s WALL ( 409 calls) Called by sum_band: Called by *egterg: h_psi : 45.12s CPU 45.71s WALL ( 5804 calls) s_psi : 0.78s CPU 0.86s WALL ( 5804 calls) g_psi : 0.18s CPU 0.16s WALL ( 5007 calls) cdiaghg : 15.62s CPU 16.14s WALL ( 5395 calls) cegterg:over : 2.19s CPU 2.35s WALL ( 5007 calls) cegterg:upda : 2.18s CPU 2.15s WALL ( 5007 calls) cegterg:last : 1.32s CPU 1.23s WALL ( 1113 calls) cdiaghg:chol : 1.00s CPU 0.94s WALL ( 5395 calls) cdiaghg:inve : 0.24s CPU 0.34s WALL ( 5395 calls) cdiaghg:para : 1.00s CPU 1.02s WALL ( 10790 calls) Called by h_psi: h_psi:vloc : 42.73s CPU 43.21s WALL ( 5804 calls) h_psi:vnl : 2.29s CPU 2.37s WALL ( 5804 calls) add_vuspsi : 0.99s CPU 0.98s WALL ( 5804 calls) General routines calbec : 1.28s CPU 1.38s WALL ( 5804 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 40.65s CPU 41.07s WALL ( 389756 calls) davcio : 0.18s CPU 0.21s WALL ( 776 calls) Parallel routines fft_scatter : 13.14s CPU 13.51s WALL ( 389771 calls) PWSCF : 1m23.12s CPU 1m35.29s WALL This run was terminated on: 20:17:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=