Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:45: 6 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./K2Zr.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 29 8 1921 1163 172 Max 42 30 9 1925 1182 177 Sum 2989 2149 595 138465 84467 12529 bravais-lattice index = 14 lattice parameter (alat) = 12.4628 a.u. unit-cell volume = 1769.1584 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.462754 celldm(2)= 1.000000 celldm(3)= 1.055344 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 1.055344 ) 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 0.947558 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) K 9.00 39.09830 K( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5276720 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5276720 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5276720 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5276720 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5276720 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5276720 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5276720 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5276720 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5276720 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5276720 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5276720 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5276720 ) 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= 230 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 2) = ( 0.0178571 0.0103098 -0.0000000), wk = 0.0043478 k( 3) = ( 0.0357143 0.0206197 -0.0000000), wk = 0.0043478 k( 4) = ( 0.0535714 0.0309295 -0.0000000), wk = 0.0043478 k( 5) = ( 0.0714286 0.0412393 -0.0000000), wk = 0.0043478 k( 6) = ( 0.0892857 0.0515491 -0.0000000), wk = 0.0043478 k( 7) = ( 0.1071429 0.0618590 -0.0000000), wk = 0.0043478 k( 8) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0043478 k( 9) = ( 0.1428571 0.0824786 -0.0000000), wk = 0.0043478 k( 10) = ( 0.1607143 0.0927884 -0.0000000), wk = 0.0043478 k( 11) = ( 0.1785714 0.1030983 -0.0000000), wk = 0.0043478 k( 12) = ( 0.1964286 0.1134081 -0.0000000), wk = 0.0043478 k( 13) = ( 0.2142857 0.1237179 -0.0000000), wk = 0.0043478 k( 14) = ( 0.2321429 0.1340277 -0.0000000), wk = 0.0043478 k( 15) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0043478 k( 16) = ( 0.2678571 0.1546474 -0.0000000), wk = 0.0043478 k( 17) = ( 0.2857143 0.1649572 -0.0000000), wk = 0.0043478 k( 18) = ( 0.3035714 0.1752670 -0.0000000), wk = 0.0043478 k( 19) = ( 0.3214286 0.1855769 -0.0000000), wk = 0.0043478 k( 20) = ( 0.3392857 0.1958867 -0.0000000), wk = 0.0043478 k( 21) = ( 0.3571429 0.2061965 -0.0000000), wk = 0.0043478 k( 22) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0043478 k( 23) = ( 0.3928571 0.2268162 -0.0000000), wk = 0.0043478 k( 24) = ( 0.4107143 0.2371260 -0.0000000), wk = 0.0043478 k( 25) = ( 0.4285714 0.2474358 -0.0000000), wk = 0.0043478 k( 26) = ( 0.4464286 0.2577457 -0.0000000), wk = 0.0043478 k( 27) = ( 0.4642857 0.2680555 -0.0000000), wk = 0.0043478 k( 28) = ( 0.4821429 0.2783653 -0.0000000), wk = 0.0043478 k( 29) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0043478 k( 30) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0043478 k( 31) = ( 0.4895833 0.3067173 -0.0000000), wk = 0.0043478 k( 32) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0043478 k( 33) = ( 0.4687500 0.3428017 -0.0000000), wk = 0.0043478 k( 34) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0043478 k( 35) = ( 0.4479167 0.3788861 -0.0000000), wk = 0.0043478 k( 36) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0043478 k( 37) = ( 0.4270833 0.4149705 -0.0000000), wk = 0.0043478 k( 38) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0043478 k( 39) = ( 0.4062500 0.4510549 -0.0000000), wk = 0.0043478 k( 40) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0043478 k( 41) = ( 0.3854167 0.4871393 -0.0000000), wk = 0.0043478 k( 42) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0043478 k( 43) = ( 0.3645833 0.5232237 -0.0000000), wk = 0.0043478 k( 44) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0043478 k( 45) = ( 0.3437500 0.5593081 -0.0000000), wk = 0.0043478 k( 46) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0043478 k( 47) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0043478 k( 48) = ( 0.3229167 0.5593081 -0.0000000), wk = 0.0043478 k( 49) = ( 0.3125000 0.5412659 -0.0000000), wk = 0.0043478 k( 50) = ( 0.3020833 0.5232237 -0.0000000), wk = 0.0043478 k( 51) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0043478 k( 52) = ( 0.2812500 0.4871393 -0.0000000), wk = 0.0043478 k( 53) = ( 0.2708333 0.4690971 -0.0000000), wk = 0.0043478 k( 54) = ( 0.2604167 0.4510549 -0.0000000), wk = 0.0043478 k( 55) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0043478 k( 56) = ( 0.2395833 0.4149705 -0.0000000), wk = 0.0043478 k( 57) = ( 0.2291667 0.3969283 -0.0000000), wk = 0.0043478 k( 58) = ( 0.2187500 0.3788861 -0.0000000), wk = 0.0043478 k( 59) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0043478 k( 60) = ( 0.1979167 0.3428017 -0.0000000), wk = 0.0043478 k( 61) = ( 0.1875000 0.3247595 -0.0000000), wk = 0.0043478 k( 62) = ( 0.1770833 0.3067173 -0.0000000), wk = 0.0043478 k( 63) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0043478 k( 64) = ( 0.1562500 0.2706329 -0.0000000), wk = 0.0043478 k( 65) = ( 0.1458333 0.2525907 -0.0000000), wk = 0.0043478 k( 66) = ( 0.1354167 0.2345486 -0.0000000), wk = 0.0043478 k( 67) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0043478 k( 68) = ( 0.1145833 0.1984641 -0.0000000), wk = 0.0043478 k( 69) = ( 0.1041667 0.1804220 -0.0000000), wk = 0.0043478 k( 70) = ( 0.0937500 0.1623798 -0.0000000), wk = 0.0043478 k( 71) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0043478 k( 72) = ( 0.0729167 0.1262954 -0.0000000), wk = 0.0043478 k( 73) = ( 0.0625000 0.1082532 -0.0000000), wk = 0.0043478 k( 74) = ( 0.0520833 0.0902110 -0.0000000), wk = 0.0043478 k( 75) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0043478 k( 76) = ( 0.0312500 0.0541266 -0.0000000), wk = 0.0043478 k( 77) = ( 0.0208333 0.0360844 -0.0000000), wk = 0.0043478 k( 78) = ( 0.0104167 0.0180422 -0.0000000), wk = 0.0043478 k( 79) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 80) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 81) = ( 0.0000000 0.0000000 0.0205991), wk = 0.0043478 k( 82) = ( 0.0000000 0.0000000 0.0411982), wk = 0.0043478 k( 83) = ( 0.0000000 0.0000000 0.0617973), wk = 0.0043478 k( 84) = ( 0.0000000 0.0000000 0.0823964), wk = 0.0043478 k( 85) = ( 0.0000000 0.0000000 0.1029955), wk = 0.0043478 k( 86) = ( 0.0000000 0.0000000 0.1235946), wk = 0.0043478 k( 87) = ( 0.0000000 0.0000000 0.1441936), wk = 0.0043478 k( 88) = ( 0.0000000 0.0000000 0.1647927), wk = 0.0043478 k( 89) = ( 0.0000000 0.0000000 0.1853918), wk = 0.0043478 k( 90) = ( 0.0000000 0.0000000 0.2059909), wk = 0.0043478 k( 91) = ( 0.0000000 0.0000000 0.2265900), wk = 0.0043478 k( 92) = ( 0.0000000 0.0000000 0.2471891), wk = 0.0043478 k( 93) = ( 0.0000000 0.0000000 0.2677882), wk = 0.0043478 k( 94) = ( 0.0000000 0.0000000 0.2883873), wk = 0.0043478 k( 95) = ( 0.0000000 0.0000000 0.3089864), wk = 0.0043478 k( 96) = ( 0.0000000 0.0000000 0.3295855), wk = 0.0043478 k( 97) = ( 0.0000000 0.0000000 0.3501846), wk = 0.0043478 k( 98) = ( 0.0000000 0.0000000 0.3707837), wk = 0.0043478 k( 99) = ( 0.0000000 0.0000000 0.3913828), wk = 0.0043478 k( 100) = ( 0.0000000 0.0000000 0.4119819), wk = 0.0043478 k( 101) = ( 0.0000000 0.0000000 0.4325810), wk = 0.0043478 k( 102) = ( 0.0000000 0.0000000 0.4531801), wk = 0.0043478 k( 103) = ( 0.0000000 0.0000000 0.4737791), wk = 0.0043478 k( 104) = ( 0.0000000 0.0000000 0.4737791), wk = 0.0043478 k( 105) = ( 0.0178571 0.0103098 0.4737791), wk = 0.0043478 k( 106) = ( 0.0357143 0.0206197 0.4737791), wk = 0.0043478 k( 107) = ( 0.0535714 0.0309295 0.4737791), wk = 0.0043478 k( 108) = ( 0.0714286 0.0412393 0.4737791), wk = 0.0043478 k( 109) = ( 0.0892857 0.0515491 0.4737791), wk = 0.0043478 k( 110) = ( 0.1071429 0.0618590 0.4737791), wk = 0.0043478 k( 111) = ( 0.1250000 0.0721688 0.4737791), wk = 0.0043478 k( 112) = ( 0.1428571 0.0824786 0.4737791), wk = 0.0043478 k( 113) = ( 0.1607143 0.0927884 0.4737791), wk = 0.0043478 k( 114) = ( 0.1785714 0.1030983 0.4737791), wk = 0.0043478 k( 115) = ( 0.1964286 0.1134081 0.4737791), wk = 0.0043478 k( 116) = ( 0.2142857 0.1237179 0.4737791), wk = 0.0043478 k( 117) = ( 0.2321429 0.1340277 0.4737791), wk = 0.0043478 k( 118) = ( 0.2500000 0.1443376 0.4737791), wk = 0.0043478 k( 119) = ( 0.2678571 0.1546474 0.4737791), wk = 0.0043478 k( 120) = ( 0.2857143 0.1649572 0.4737791), wk = 0.0043478 k( 121) = ( 0.3035714 0.1752670 0.4737791), wk = 0.0043478 k( 122) = ( 0.3214286 0.1855769 0.4737791), wk = 0.0043478 k( 123) = ( 0.3392857 0.1958867 0.4737791), wk = 0.0043478 k( 124) = ( 0.3571429 0.2061965 0.4737791), wk = 0.0043478 k( 125) = ( 0.3750000 0.2165064 0.4737791), wk = 0.0043478 k( 126) = ( 0.3928571 0.2268162 0.4737791), wk = 0.0043478 k( 127) = ( 0.4107143 0.2371260 0.4737791), wk = 0.0043478 k( 128) = ( 0.4285714 0.2474358 0.4737791), wk = 0.0043478 k( 129) = ( 0.4464286 0.2577457 0.4737791), wk = 0.0043478 k( 130) = ( 0.4642857 0.2680555 0.4737791), wk = 0.0043478 k( 131) = ( 0.4821429 0.2783653 0.4737791), wk = 0.0043478 k( 132) = ( 0.5000000 0.2886751 0.4737791), wk = 0.0043478 k( 133) = ( 0.5000000 0.2886751 0.4737791), wk = 0.0043478 k( 134) = ( 0.4895833 0.3067173 0.4737791), wk = 0.0043478 k( 135) = ( 0.4791667 0.3247595 0.4737791), wk = 0.0043478 k( 136) = ( 0.4687500 0.3428017 0.4737791), wk = 0.0043478 k( 137) = ( 0.4583333 0.3608439 0.4737791), wk = 0.0043478 k( 138) = ( 0.4479167 0.3788861 0.4737791), wk = 0.0043478 k( 139) = ( 0.4375000 0.3969283 0.4737791), wk = 0.0043478 k( 140) = ( 0.4270833 0.4149705 0.4737791), wk = 0.0043478 k( 141) = ( 0.4166667 0.4330127 0.4737791), wk = 0.0043478 k( 142) = ( 0.4062500 0.4510549 0.4737791), wk = 0.0043478 k( 143) = ( 0.3958333 0.4690971 0.4737791), wk = 0.0043478 k( 144) = ( 0.3854167 0.4871393 0.4737791), wk = 0.0043478 k( 145) = ( 0.3750000 0.5051815 0.4737791), wk = 0.0043478 k( 146) = ( 0.3645833 0.5232237 0.4737791), wk = 0.0043478 k( 147) = ( 0.3541667 0.5412659 0.4737791), wk = 0.0043478 k( 148) = ( 0.3437500 0.5593081 0.4737791), wk = 0.0043478 k( 149) = ( 0.3333333 0.5773503 0.4737791), wk = 0.0043478 k( 150) = ( 0.3333333 0.5773503 0.4737791), wk = 0.0043478 k( 151) = ( 0.3229167 0.5593081 0.4737791), wk = 0.0043478 k( 152) = ( 0.3125000 0.5412659 0.4737791), wk = 0.0043478 k( 153) = ( 0.3020833 0.5232237 0.4737791), wk = 0.0043478 k( 154) = ( 0.2916667 0.5051815 0.4737791), wk = 0.0043478 k( 155) = ( 0.2812500 0.4871393 0.4737791), wk = 0.0043478 k( 156) = ( 0.2708333 0.4690971 0.4737791), wk = 0.0043478 k( 157) = ( 0.2604167 0.4510549 0.4737791), wk = 0.0043478 k( 158) = ( 0.2500000 0.4330127 0.4737791), wk = 0.0043478 k( 159) = ( 0.2395833 0.4149705 0.4737791), wk = 0.0043478 k( 160) = ( 0.2291667 0.3969283 0.4737791), wk = 0.0043478 k( 161) = ( 0.2187500 0.3788861 0.4737791), wk = 0.0043478 k( 162) = ( 0.2083333 0.3608439 0.4737791), wk = 0.0043478 k( 163) = ( 0.1979167 0.3428017 0.4737791), wk = 0.0043478 k( 164) = ( 0.1875000 0.3247595 0.4737791), wk = 0.0043478 k( 165) = ( 0.1770833 0.3067173 0.4737791), wk = 0.0043478 k( 166) = ( 0.1666667 0.2886751 0.4737791), wk = 0.0043478 k( 167) = ( 0.1562500 0.2706329 0.4737791), wk = 0.0043478 k( 168) = ( 0.1458333 0.2525907 0.4737791), wk = 0.0043478 k( 169) = ( 0.1354167 0.2345486 0.4737791), wk = 0.0043478 k( 170) = ( 0.1250000 0.2165064 0.4737791), wk = 0.0043478 k( 171) = ( 0.1145833 0.1984641 0.4737791), wk = 0.0043478 k( 172) = ( 0.1041667 0.1804220 0.4737791), wk = 0.0043478 k( 173) = ( 0.0937500 0.1623798 0.4737791), wk = 0.0043478 k( 174) = ( 0.0833333 0.1443376 0.4737791), wk = 0.0043478 k( 175) = ( 0.0729167 0.1262954 0.4737791), wk = 0.0043478 k( 176) = ( 0.0625000 0.1082532 0.4737791), wk = 0.0043478 k( 177) = ( 0.0520833 0.0902110 0.4737791), wk = 0.0043478 k( 178) = ( 0.0416667 0.0721688 0.4737791), wk = 0.0043478 k( 179) = ( 0.0312500 0.0541266 0.4737791), wk = 0.0043478 k( 180) = ( 0.0208333 0.0360844 0.4737791), wk = 0.0043478 k( 181) = ( 0.0104167 0.0180422 0.4737791), wk = 0.0043478 k( 182) = ( 0.0000000 0.0000000 0.4737791), wk = 0.0043478 k( 183) = ( 0.5000000 0.2886751 0.4737791), wk = 0.0043478 k( 184) = ( 0.5000000 0.2886751 0.4531801), wk = 0.0043478 k( 185) = ( 0.5000000 0.2886751 0.4325810), wk = 0.0043478 k( 186) = ( 0.5000000 0.2886751 0.4119819), wk = 0.0043478 k( 187) = ( 0.5000000 0.2886751 0.3913828), wk = 0.0043478 k( 188) = ( 0.5000000 0.2886751 0.3707837), wk = 0.0043478 k( 189) = ( 0.5000000 0.2886751 0.3501846), wk = 0.0043478 k( 190) = ( 0.5000000 0.2886751 0.3295855), wk = 0.0043478 k( 191) = ( 0.5000000 0.2886751 0.3089864), wk = 0.0043478 k( 192) = ( 0.5000000 0.2886751 0.2883873), wk = 0.0043478 k( 193) = ( 0.5000000 0.2886751 0.2677882), wk = 0.0043478 k( 194) = ( 0.5000000 0.2886751 0.2471891), wk = 0.0043478 k( 195) = ( 0.5000000 0.2886751 0.2265900), wk = 0.0043478 k( 196) = ( 0.5000000 0.2886751 0.2059909), wk = 0.0043478 k( 197) = ( 0.5000000 0.2886751 0.1853918), wk = 0.0043478 k( 198) = ( 0.5000000 0.2886751 0.1647927), wk = 0.0043478 k( 199) = ( 0.5000000 0.2886751 0.1441936), wk = 0.0043478 k( 200) = ( 0.5000000 0.2886751 0.1235946), wk = 0.0043478 k( 201) = ( 0.5000000 0.2886751 0.1029955), wk = 0.0043478 k( 202) = ( 0.5000000 0.2886751 0.0823964), wk = 0.0043478 k( 203) = ( 0.5000000 0.2886751 0.0617973), wk = 0.0043478 k( 204) = ( 0.5000000 0.2886751 0.0411982), wk = 0.0043478 k( 205) = ( 0.5000000 0.2886751 0.0205991), wk = 0.0043478 k( 206) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0043478 k( 207) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0043478 k( 208) = ( 0.3333333 0.5773503 0.0205991), wk = 0.0043478 k( 209) = ( 0.3333333 0.5773503 0.0411982), wk = 0.0043478 k( 210) = ( 0.3333333 0.5773503 0.0617973), wk = 0.0043478 k( 211) = ( 0.3333333 0.5773503 0.0823964), wk = 0.0043478 k( 212) = ( 0.3333333 0.5773503 0.1029955), wk = 0.0043478 k( 213) = ( 0.3333333 0.5773503 0.1235946), wk = 0.0043478 k( 214) = ( 0.3333333 0.5773503 0.1441936), wk = 0.0043478 k( 215) = ( 0.3333333 0.5773503 0.1647927), wk = 0.0043478 k( 216) = ( 0.3333333 0.5773503 0.1853918), wk = 0.0043478 k( 217) = ( 0.3333333 0.5773503 0.2059909), wk = 0.0043478 k( 218) = ( 0.3333333 0.5773503 0.2265900), wk = 0.0043478 k( 219) = ( 0.3333333 0.5773503 0.2471891), wk = 0.0043478 k( 220) = ( 0.3333333 0.5773503 0.2677882), wk = 0.0043478 k( 221) = ( 0.3333333 0.5773503 0.2883873), wk = 0.0043478 k( 222) = ( 0.3333333 0.5773503 0.3089864), wk = 0.0043478 k( 223) = ( 0.3333333 0.5773503 0.3295855), wk = 0.0043478 k( 224) = ( 0.3333333 0.5773503 0.3501846), wk = 0.0043478 k( 225) = ( 0.3333333 0.5773503 0.3707837), wk = 0.0043478 k( 226) = ( 0.3333333 0.5773503 0.3913828), wk = 0.0043478 k( 227) = ( 0.3333333 0.5773503 0.4119819), wk = 0.0043478 k( 228) = ( 0.3333333 0.5773503 0.4325810), wk = 0.0043478 k( 229) = ( 0.3333333 0.5773503 0.4531801), wk = 0.0043478 k( 230) = ( 0.3333333 0.5773503 0.4737791), wk = 0.0043478 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 2) = ( 0.0178571 -0.0000000 -0.0000000), wk = 0.0043478 k( 3) = ( 0.0357143 -0.0000000 0.0000000), wk = 0.0043478 k( 4) = ( 0.0535714 -0.0000000 0.0000000), wk = 0.0043478 k( 5) = ( 0.0714286 -0.0000000 0.0000000), wk = 0.0043478 k( 6) = ( 0.0892857 -0.0000000 -0.0000000), wk = 0.0043478 k( 7) = ( 0.1071429 -0.0000000 0.0000000), wk = 0.0043478 k( 8) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0043478 k( 9) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0043478 k( 10) = ( 0.1607143 -0.0000000 0.0000000), wk = 0.0043478 k( 11) = ( 0.1785714 -0.0000000 0.0000000), wk = 0.0043478 k( 12) = ( 0.1964286 -0.0000000 -0.0000000), wk = 0.0043478 k( 13) = ( 0.2142857 -0.0000000 0.0000000), wk = 0.0043478 k( 14) = ( 0.2321429 -0.0000000 0.0000000), wk = 0.0043478 k( 15) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0043478 k( 16) = ( 0.2678571 -0.0000000 -0.0000000), wk = 0.0043478 k( 17) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0043478 k( 18) = ( 0.3035714 -0.0000000 0.0000000), wk = 0.0043478 k( 19) = ( 0.3214286 -0.0000000 0.0000000), wk = 0.0043478 k( 20) = ( 0.3392857 -0.0000000 0.0000000), wk = 0.0043478 k( 21) = ( 0.3571429 -0.0000000 0.0000000), wk = 0.0043478 k( 22) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0043478 k( 23) = ( 0.3928571 -0.0000000 -0.0000000), wk = 0.0043478 k( 24) = ( 0.4107143 -0.0000000 0.0000000), wk = 0.0043478 k( 25) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0043478 k( 26) = ( 0.4464286 -0.0000000 -0.0000000), wk = 0.0043478 k( 27) = ( 0.4642857 -0.0000000 0.0000000), wk = 0.0043478 k( 28) = ( 0.4821429 0.0000000 0.0000000), wk = 0.0043478 k( 29) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0043478 k( 30) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0043478 k( 31) = ( 0.4895833 0.0208333 0.0000000), wk = 0.0043478 k( 32) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0043478 k( 33) = ( 0.4687500 0.0625000 0.0000000), wk = 0.0043478 k( 34) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0043478 k( 35) = ( 0.4479167 0.1041667 0.0000000), wk = 0.0043478 k( 36) = ( 0.4375000 0.1250000 0.0000000), wk = 0.0043478 k( 37) = ( 0.4270833 0.1458333 0.0000000), wk = 0.0043478 k( 38) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0043478 k( 39) = ( 0.4062500 0.1875000 -0.0000000), wk = 0.0043478 k( 40) = ( 0.3958333 0.2083333 0.0000000), wk = 0.0043478 k( 41) = ( 0.3854167 0.2291667 0.0000000), wk = 0.0043478 k( 42) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0043478 k( 43) = ( 0.3645833 0.2708333 0.0000000), wk = 0.0043478 k( 44) = ( 0.3541667 0.2916667 -0.0000000), wk = 0.0043478 k( 45) = ( 0.3437500 0.3125000 0.0000000), wk = 0.0043478 k( 46) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0043478 k( 47) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0043478 k( 48) = ( 0.3229167 0.3229167 -0.0000000), wk = 0.0043478 k( 49) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0043478 k( 50) = ( 0.3020833 0.3020833 -0.0000000), wk = 0.0043478 k( 51) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0043478 k( 52) = ( 0.2812500 0.2812500 0.0000000), wk = 0.0043478 k( 53) = ( 0.2708333 0.2708333 0.0000000), wk = 0.0043478 k( 54) = ( 0.2604167 0.2604167 0.0000000), wk = 0.0043478 k( 55) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0043478 k( 56) = ( 0.2395833 0.2395833 0.0000000), wk = 0.0043478 k( 57) = ( 0.2291667 0.2291667 0.0000000), wk = 0.0043478 k( 58) = ( 0.2187500 0.2187500 0.0000000), wk = 0.0043478 k( 59) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0043478 k( 60) = ( 0.1979167 0.1979167 0.0000000), wk = 0.0043478 k( 61) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0043478 k( 62) = ( 0.1770833 0.1770833 -0.0000000), wk = 0.0043478 k( 63) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0043478 k( 64) = ( 0.1562500 0.1562500 0.0000000), wk = 0.0043478 k( 65) = ( 0.1458333 0.1458333 0.0000000), wk = 0.0043478 k( 66) = ( 0.1354167 0.1354167 0.0000000), wk = 0.0043478 k( 67) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0043478 k( 68) = ( 0.1145833 0.1145833 -0.0000000), wk = 0.0043478 k( 69) = ( 0.1041667 0.1041667 0.0000000), wk = 0.0043478 k( 70) = ( 0.0937500 0.0937500 -0.0000000), wk = 0.0043478 k( 71) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0043478 k( 72) = ( 0.0729167 0.0729167 0.0000000), wk = 0.0043478 k( 73) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0043478 k( 74) = ( 0.0520833 0.0520833 -0.0000000), wk = 0.0043478 k( 75) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0043478 k( 76) = ( 0.0312500 0.0312500 0.0000000), wk = 0.0043478 k( 77) = ( 0.0208333 0.0208333 -0.0000000), wk = 0.0043478 k( 78) = ( 0.0104167 0.0104167 0.0000000), wk = 0.0043478 k( 79) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 80) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 81) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0043478 k( 82) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0043478 k( 83) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0043478 k( 84) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0043478 k( 85) = ( 0.0000000 0.0000000 0.1086956), wk = 0.0043478 k( 86) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0043478 k( 87) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0043478 k( 88) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0043478 k( 89) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0043478 k( 90) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0043478 k( 91) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0043478 k( 92) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0043478 k( 93) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0043478 k( 94) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0043478 k( 95) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0043478 k( 96) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0043478 k( 97) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0043478 k( 98) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0043478 k( 99) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0043478 k( 100) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0043478 k( 101) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0043478 k( 102) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0043478 k( 103) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0043478 k( 104) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0043478 k( 105) = ( 0.0178571 -0.0000000 0.5000000), wk = 0.0043478 k( 106) = ( 0.0357143 -0.0000000 0.5000000), wk = 0.0043478 k( 107) = ( 0.0535714 -0.0000000 0.5000000), wk = 0.0043478 k( 108) = ( 0.0714286 -0.0000000 0.5000000), wk = 0.0043478 k( 109) = ( 0.0892857 -0.0000000 0.5000000), wk = 0.0043478 k( 110) = ( 0.1071429 -0.0000000 0.5000000), wk = 0.0043478 k( 111) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0043478 k( 112) = ( 0.1428571 -0.0000000 0.5000000), wk = 0.0043478 k( 113) = ( 0.1607143 -0.0000000 0.5000000), wk = 0.0043478 k( 114) = ( 0.1785714 -0.0000000 0.5000000), wk = 0.0043478 k( 115) = ( 0.1964286 -0.0000000 0.5000000), wk = 0.0043478 k( 116) = ( 0.2142857 -0.0000000 0.5000000), wk = 0.0043478 k( 117) = ( 0.2321429 -0.0000000 0.5000000), wk = 0.0043478 k( 118) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0043478 k( 119) = ( 0.2678571 -0.0000000 0.5000000), wk = 0.0043478 k( 120) = ( 0.2857143 -0.0000000 0.5000000), wk = 0.0043478 k( 121) = ( 0.3035714 -0.0000000 0.5000000), wk = 0.0043478 k( 122) = ( 0.3214286 -0.0000000 0.5000000), wk = 0.0043478 k( 123) = ( 0.3392857 -0.0000000 0.5000000), wk = 0.0043478 k( 124) = ( 0.3571429 -0.0000000 0.5000000), wk = 0.0043478 k( 125) = ( 0.3750000 -0.0000000 0.5000000), wk = 0.0043478 k( 126) = ( 0.3928571 -0.0000000 0.5000000), wk = 0.0043478 k( 127) = ( 0.4107143 -0.0000000 0.5000000), wk = 0.0043478 k( 128) = ( 0.4285714 -0.0000000 0.5000000), wk = 0.0043478 k( 129) = ( 0.4464286 -0.0000000 0.5000000), wk = 0.0043478 k( 130) = ( 0.4642857 -0.0000000 0.5000000), wk = 0.0043478 k( 131) = ( 0.4821429 0.0000000 0.5000000), wk = 0.0043478 k( 132) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0043478 k( 133) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0043478 k( 134) = ( 0.4895833 0.0208333 0.5000000), wk = 0.0043478 k( 135) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0043478 k( 136) = ( 0.4687500 0.0625000 0.5000000), wk = 0.0043478 k( 137) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0043478 k( 138) = ( 0.4479167 0.1041667 0.5000000), wk = 0.0043478 k( 139) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0043478 k( 140) = ( 0.4270833 0.1458333 0.5000000), wk = 0.0043478 k( 141) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0043478 k( 142) = ( 0.4062500 0.1875000 0.5000000), wk = 0.0043478 k( 143) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0043478 k( 144) = ( 0.3854167 0.2291667 0.5000000), wk = 0.0043478 k( 145) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0043478 k( 146) = ( 0.3645833 0.2708333 0.5000000), wk = 0.0043478 k( 147) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0043478 k( 148) = ( 0.3437500 0.3125000 0.5000000), wk = 0.0043478 k( 149) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0043478 k( 150) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0043478 k( 151) = ( 0.3229167 0.3229167 0.5000000), wk = 0.0043478 k( 152) = ( 0.3125000 0.3125000 0.5000000), wk = 0.0043478 k( 153) = ( 0.3020833 0.3020833 0.5000000), wk = 0.0043478 k( 154) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0043478 k( 155) = ( 0.2812500 0.2812500 0.5000000), wk = 0.0043478 k( 156) = ( 0.2708333 0.2708333 0.5000000), wk = 0.0043478 k( 157) = ( 0.2604167 0.2604167 0.5000000), wk = 0.0043478 k( 158) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0043478 k( 159) = ( 0.2395833 0.2395833 0.5000000), wk = 0.0043478 k( 160) = ( 0.2291667 0.2291667 0.5000000), wk = 0.0043478 k( 161) = ( 0.2187500 0.2187500 0.5000000), wk = 0.0043478 k( 162) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0043478 k( 163) = ( 0.1979167 0.1979167 0.5000000), wk = 0.0043478 k( 164) = ( 0.1875000 0.1875000 0.5000000), wk = 0.0043478 k( 165) = ( 0.1770833 0.1770833 0.5000000), wk = 0.0043478 k( 166) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0043478 k( 167) = ( 0.1562500 0.1562500 0.5000000), wk = 0.0043478 k( 168) = ( 0.1458333 0.1458333 0.5000000), wk = 0.0043478 k( 169) = ( 0.1354167 0.1354167 0.5000000), wk = 0.0043478 k( 170) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0043478 k( 171) = ( 0.1145833 0.1145833 0.5000000), wk = 0.0043478 k( 172) = ( 0.1041667 0.1041667 0.5000000), wk = 0.0043478 k( 173) = ( 0.0937500 0.0937500 0.5000000), wk = 0.0043478 k( 174) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0043478 k( 175) = ( 0.0729167 0.0729167 0.5000000), wk = 0.0043478 k( 176) = ( 0.0625000 0.0625000 0.5000000), wk = 0.0043478 k( 177) = ( 0.0520833 0.0520833 0.5000000), wk = 0.0043478 k( 178) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0043478 k( 179) = ( 0.0312500 0.0312500 0.5000000), wk = 0.0043478 k( 180) = ( 0.0208333 0.0208333 0.5000000), wk = 0.0043478 k( 181) = ( 0.0104167 0.0104167 0.5000000), wk = 0.0043478 k( 182) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0043478 k( 183) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0043478 k( 184) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0043478 k( 185) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0043478 k( 186) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0043478 k( 187) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0043478 k( 188) = ( 0.5000000 0.0000000 0.3913044), wk = 0.0043478 k( 189) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0043478 k( 190) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0043478 k( 191) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0043478 k( 192) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0043478 k( 193) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0043478 k( 194) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0043478 k( 195) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0043478 k( 196) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0043478 k( 197) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0043478 k( 198) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0043478 k( 199) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0043478 k( 200) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0043478 k( 201) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0043478 k( 202) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0043478 k( 203) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0043478 k( 204) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0043478 k( 205) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0043478 k( 206) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0043478 k( 207) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0043478 k( 208) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0043478 k( 209) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0043478 k( 210) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0043478 k( 211) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0043478 k( 212) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0043478 k( 213) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0043478 k( 214) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0043478 k( 215) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0043478 k( 216) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0043478 k( 217) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0043478 k( 218) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0043478 k( 219) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0043478 k( 220) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0043478 k( 221) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0043478 k( 222) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0043478 k( 223) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0043478 k( 224) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0043478 k( 225) = ( 0.3333333 0.3333333 0.3913043), wk = 0.0043478 k( 226) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0043478 k( 227) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0043478 k( 228) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0043478 k( 229) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0043478 k( 230) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0043478 Dense grid: 138465 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 84467 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 312, 52) NL pseudopotentials 0.40 Mb ( 156, 168) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1924) G-vector shells 0.01 Mb ( 967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 312, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.27 Mb ( 168, 2, 52) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./K2Zr.save/charge-density.dat Starting wfc are 100 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 5.1 secs Computing kpt #: 4 total cpu time spent up to now is 6.5 secs Computing kpt #: 5 total cpu time spent up to now is 7.9 secs Computing kpt #: 6 total cpu time spent up to now is 9.3 secs Computing kpt #: 7 total cpu time spent up to now is 11.1 secs Computing kpt #: 8 total cpu time spent up to now is 13.0 secs Computing kpt #: 9 total cpu time spent up to now is 14.7 secs Computing kpt #: 10 total cpu time spent up to now is 16.6 secs Computing kpt #: 11 total cpu time spent up to now is 18.5 secs Computing kpt #: 12 total cpu time spent up to now is 20.2 secs Computing kpt #: 13 total cpu time spent up to now is 22.0 secs Computing kpt #: 14 total cpu time spent up to now is 23.8 secs Computing kpt #: 15 total cpu time spent up to now is 25.5 secs Computing kpt #: 16 total cpu time spent up to now is 27.2 secs Computing kpt #: 17 total cpu time spent up to now is 28.9 secs Computing kpt #: 18 total cpu time spent up to now is 30.7 secs Computing kpt #: 19 total cpu time spent up to now is 32.3 secs Computing kpt #: 20 total cpu time spent up to now is 33.9 secs Computing kpt #: 21 total cpu time spent up to now is 35.4 secs Computing kpt #: 22 total cpu time spent up to now is 37.0 secs Computing kpt #: 23 total cpu time spent up to now is 38.5 secs Computing kpt #: 24 total cpu time spent up to now is 40.0 secs Computing kpt #: 25 total cpu time spent up to now is 41.5 secs Computing kpt #: 26 total cpu time spent up to now is 43.1 secs Computing kpt #: 27 total cpu time spent up to now is 45.0 secs Computing kpt #: 28 total cpu time spent up to now is 46.4 secs Computing kpt #: 29 total cpu time spent up to now is 47.8 secs Computing kpt #: 30 total cpu time spent up to now is 49.4 secs Computing kpt #: 31 total cpu time spent up to now is 50.8 secs Computing kpt #: 32 total cpu time spent up to now is 52.4 secs Computing kpt #: 33 total cpu time spent up to now is 54.0 secs Computing kpt #: 34 total cpu time spent up to now is 55.6 secs Computing kpt #: 35 total cpu time spent up to now is 57.2 secs Computing kpt #: 36 total cpu time spent up to now is 58.7 secs Computing kpt #: 37 total cpu time spent up to now is 60.3 secs Computing kpt #: 38 total cpu time spent up to now is 62.0 secs Computing kpt #: 39 total cpu time spent up to now is 63.7 secs Computing kpt #: 40 total cpu time spent up to now is 65.5 secs Computing kpt #: 41 total cpu time spent up to now is 67.2 secs Computing kpt #: 42 total cpu time spent up to now is 68.9 secs Computing kpt #: 43 total cpu time spent up to now is 70.6 secs Computing kpt #: 44 total cpu time spent up to now is 72.1 secs Computing kpt #: 45 total cpu time spent up to now is 73.7 secs Computing kpt #: 46 total cpu time spent up to now is 75.3 secs Computing kpt #: 47 total cpu time spent up to now is 76.8 secs Computing kpt #: 48 total cpu time spent up to now is 78.4 secs Computing kpt #: 49 total cpu time spent up to now is 80.0 secs Computing kpt #: 50 total cpu time spent up to now is 81.5 secs Computing kpt #: 51 total cpu time spent up to now is 83.2 secs Computing kpt #: 52 total cpu time spent up to now is 84.8 secs Computing kpt #: 53 total cpu time spent up to now is 86.4 secs Computing kpt #: 54 total cpu time spent up to now is 87.9 secs Computing kpt #: 55 total cpu time spent up to now is 89.4 secs Computing kpt #: 56 total cpu time spent up to now is 92.5 secs Computing kpt #: 57 total cpu time spent up to now is 94.2 secs Computing kpt #: 58 total cpu time spent up to now is 95.7 secs Computing kpt #: 59 total cpu time spent up to now is 97.3 secs Computing kpt #: 60 total cpu time spent up to now is 98.8 secs Computing kpt #: 61 total cpu time spent up to now is 100.5 secs Computing kpt #: 62 total cpu time spent up to now is 102.0 secs Computing kpt #: 63 total cpu time spent up to now is 103.6 secs Computing kpt #: 64 total cpu time spent up to now is 105.0 secs Computing kpt #: 65 total cpu time spent up to now is 106.2 secs Computing kpt #: 66 total cpu time spent up to now is 107.8 secs Computing kpt #: 67 total cpu time spent up to now is 109.0 secs Computing kpt #: 68 total cpu time spent up to now is 110.8 secs Computing kpt #: 69 total cpu time spent up to now is 112.4 secs Computing kpt #: 70 total cpu time spent up to now is 114.2 secs Computing kpt #: 71 total cpu time spent up to now is 115.8 secs Computing kpt #: 72 total cpu time spent up to now is 117.4 secs Computing kpt #: 73 total cpu time spent up to now is 118.8 secs Computing kpt #: 74 total cpu time spent up to now is 120.3 secs Computing kpt #: 75 total cpu time spent up to now is 126.2 secs Computing kpt #: 76 total cpu time spent up to now is 127.6 secs Computing kpt #: 77 total cpu time spent up to now is 128.7 secs Computing kpt #: 78 total cpu time spent up to now is 129.9 secs Computing kpt #: 79 total cpu time spent up to now is 131.0 secs Computing kpt #: 80 total cpu time spent up to now is 132.2 secs Computing kpt #: 81 total cpu time spent up to now is 133.5 secs Computing kpt #: 82 total cpu time spent up to now is 134.5 secs Computing kpt #: 83 total cpu time spent up to now is 135.7 secs Computing kpt #: 84 total cpu time spent up to now is 136.7 secs Computing kpt #: 85 total cpu time spent up to now is 137.7 secs Computing kpt #: 86 total cpu time spent up to now is 139.1 secs Computing kpt #: 87 total cpu time spent up to now is 140.2 secs Computing kpt #: 88 total cpu time spent up to now is 141.6 secs Computing kpt #: 89 total cpu time spent up to now is 142.7 secs Computing kpt #: 90 total cpu time spent up to now is 144.0 secs Computing kpt #: 91 total cpu time spent up to now is 145.1 secs Computing kpt #: 92 total cpu time spent up to now is 146.2 secs Computing kpt #: 93 total cpu time spent up to now is 147.4 secs Computing kpt #: 94 total cpu time spent up to now is 148.6 secs Computing kpt #: 95 total cpu time spent up to now is 149.8 secs Computing kpt #: 96 total cpu time spent up to now is 151.3 secs Computing kpt #: 97 total cpu time spent up to now is 152.8 secs Computing kpt #: 98 total cpu time spent up to now is 154.3 secs Computing kpt #: 99 total cpu time spent up to now is 155.8 secs Computing kpt #: 100 total cpu time spent up to now is 157.4 secs Computing kpt #: 101 total cpu time spent up to now is 158.9 secs Computing kpt #: 102 total cpu time spent up to now is 160.6 secs Computing kpt #: 103 total cpu time spent up to now is 162.2 secs Computing kpt #: 104 total cpu time spent up to now is 163.8 secs Computing kpt #: 105 total cpu time spent up to now is 165.5 secs Computing kpt #: 106 total cpu time spent up to now is 167.1 secs Computing kpt #: 107 total cpu time spent up to now is 168.8 secs Computing kpt #: 108 total cpu time spent up to now is 170.2 secs Computing kpt #: 109 total cpu time spent up to now is 171.7 secs Computing kpt #: 110 total cpu time spent up to now is 173.2 secs Computing kpt #: 111 total cpu time spent up to now is 175.4 secs Computing kpt #: 112 total cpu time spent up to now is 177.2 secs Computing kpt #: 113 total cpu time spent up to now is 178.7 secs Computing kpt #: 114 total cpu time spent up to now is 180.4 secs Computing kpt #: 115 total cpu time spent up to now is 182.0 secs Computing kpt #: 116 total cpu time spent up to now is 183.7 secs Computing kpt #: 117 total cpu time spent up to now is 185.2 secs Computing kpt #: 118 total cpu time spent up to now is 186.9 secs Computing kpt #: 119 total cpu time spent up to now is 188.6 secs Computing kpt #: 120 total cpu time spent up to now is 190.2 secs Computing kpt #: 121 total cpu time spent up to now is 191.8 secs Computing kpt #: 122 total cpu time spent up to now is 193.5 secs Computing kpt #: 123 total cpu time spent up to now is 195.1 secs Computing kpt #: 124 total cpu time spent up to now is 196.7 secs Computing kpt #: 125 total cpu time spent up to now is 198.3 secs Computing kpt #: 126 total cpu time spent up to now is 199.9 secs Computing kpt #: 127 total cpu time spent up to now is 201.6 secs Computing kpt #: 128 total cpu time spent up to now is 203.5 secs Computing kpt #: 129 total cpu time spent up to now is 205.1 secs Computing kpt #: 130 total cpu time spent up to now is 206.7 secs Computing kpt #: 131 total cpu time spent up to now is 208.6 secs Computing kpt #: 132 total cpu time spent up to now is 210.4 secs Computing kpt #: 133 total cpu time spent up to now is 212.3 secs Computing kpt #: 134 total cpu time spent up to now is 214.1 secs Computing kpt #: 135 total cpu time spent up to now is 216.0 secs Computing kpt #: 136 total cpu time spent up to now is 218.0 secs Computing kpt #: 137 total cpu time spent up to now is 219.9 secs Computing kpt #: 138 total cpu time spent up to now is 221.9 secs Computing kpt #: 139 total cpu time spent up to now is 224.0 secs Computing kpt #: 140 total cpu time spent up to now is 226.0 secs Computing kpt #: 141 total cpu time spent up to now is 228.1 secs Computing kpt #: 142 total cpu time spent up to now is 229.8 secs Computing kpt #: 143 total cpu time spent up to now is 231.8 secs Computing kpt #: 144 total cpu time spent up to now is 233.7 secs Computing kpt #: 145 total cpu time spent up to now is 235.4 secs Computing kpt #: 146 total cpu time spent up to now is 237.4 secs Computing kpt #: 147 total cpu time spent up to now is 239.2 secs Computing kpt #: 148 total cpu time spent up to now is 241.1 secs Computing kpt #: 149 total cpu time spent up to now is 242.6 secs Computing kpt #: 150 total cpu time spent up to now is 244.1 secs Computing kpt #: 151 total cpu time spent up to now is 247.4 secs Computing kpt #: 152 total cpu time spent up to now is 250.0 secs Computing kpt #: 153 total cpu time spent up to now is 253.0 secs Computing kpt #: 154 total cpu time spent up to now is 255.5 secs Computing kpt #: 155 total cpu time spent up to now is 257.6 secs Computing kpt #: 156 total cpu time spent up to now is 259.8 secs Computing kpt #: 157 total cpu time spent up to now is 262.0 secs Computing kpt #: 158 total cpu time spent up to now is 263.9 secs Computing kpt #: 159 total cpu time spent up to now is 265.7 secs Computing kpt #: 160 total cpu time spent up to now is 267.5 secs Computing kpt #: 161 total cpu time spent up to now is 269.3 secs Computing kpt #: 162 total cpu time spent up to now is 271.2 secs Computing kpt #: 163 total cpu time spent up to now is 272.9 secs Computing kpt #: 164 total cpu time spent up to now is 275.7 secs Computing kpt #: 165 total cpu time spent up to now is 277.3 secs Computing kpt #: 166 total cpu time spent up to now is 279.0 secs Computing kpt #: 167 total cpu time spent up to now is 280.6 secs Computing kpt #: 168 total cpu time spent up to now is 282.2 secs Computing kpt #: 169 total cpu time spent up to now is 283.9 secs Computing kpt #: 170 total cpu time spent up to now is 285.5 secs Computing kpt #: 171 total cpu time spent up to now is 287.1 secs Computing kpt #: 172 total cpu time spent up to now is 288.7 secs Computing kpt #: 173 total cpu time spent up to now is 290.1 secs Computing kpt #: 174 total cpu time spent up to now is 291.8 secs Computing kpt #: 175 total cpu time spent up to now is 293.4 secs Computing kpt #: 176 total cpu time spent up to now is 295.0 secs Computing kpt #: 177 total cpu time spent up to now is 296.6 secs Computing kpt #: 178 total cpu time spent up to now is 298.2 secs Computing kpt #: 179 total cpu time spent up to now is 299.9 secs Computing kpt #: 180 total cpu time spent up to now is 301.4 secs Computing kpt #: 181 total cpu time spent up to now is 303.0 secs Computing kpt #: 182 total cpu time spent up to now is 304.6 secs Computing kpt #: 183 total cpu time spent up to now is 306.4 secs Computing kpt #: 184 total cpu time spent up to now is 308.0 secs Computing kpt #: 185 total cpu time spent up to now is 309.8 secs Computing kpt #: 186 total cpu time spent up to now is 311.7 secs Computing kpt #: 187 total cpu time spent up to now is 313.5 secs Computing kpt #: 188 total cpu time spent up to now is 315.4 secs Computing kpt #: 189 total cpu time spent up to now is 317.4 secs Computing kpt #: 190 total cpu time spent up to now is 319.0 secs Computing kpt #: 191 total cpu time spent up to now is 320.7 secs Computing kpt #: 192 total cpu time spent up to now is 322.5 secs Computing kpt #: 193 total cpu time spent up to now is 324.2 secs Computing kpt #: 194 total cpu time spent up to now is 325.8 secs Computing kpt #: 195 total cpu time spent up to now is 327.5 secs Computing kpt #: 196 total cpu time spent up to now is 329.2 secs Computing kpt #: 197 total cpu time spent up to now is 331.2 secs Computing kpt #: 198 total cpu time spent up to now is 333.1 secs Computing kpt #: 199 total cpu time spent up to now is 334.9 secs Computing kpt #: 200 total cpu time spent up to now is 336.7 secs Computing kpt #: 201 total cpu time spent up to now is 338.3 secs Computing kpt #: 202 total cpu time spent up to now is 339.9 secs Computing kpt #: 203 total cpu time spent up to now is 341.5 secs Computing kpt #: 204 total cpu time spent up to now is 343.0 secs Computing kpt #: 205 total cpu time spent up to now is 344.7 secs Computing kpt #: 206 total cpu time spent up to now is 346.5 secs Computing kpt #: 207 total cpu time spent up to now is 348.0 secs Computing kpt #: 208 total cpu time spent up to now is 349.6 secs Computing kpt #: 209 total cpu time spent up to now is 351.1 secs Computing kpt #: 210 total cpu time spent up to now is 352.6 secs Computing kpt #: 211 total cpu time spent up to now is 354.2 secs Computing kpt #: 212 total cpu time spent up to now is 355.8 secs Computing kpt #: 213 total cpu time spent up to now is 357.5 secs Computing kpt #: 214 total cpu time spent up to now is 359.2 secs Computing kpt #: 215 total cpu time spent up to now is 361.0 secs Computing kpt #: 216 total cpu time spent up to now is 362.5 secs Computing kpt #: 217 total cpu time spent up to now is 364.1 secs Computing kpt #: 218 total cpu time spent up to now is 365.9 secs Computing kpt #: 219 total cpu time spent up to now is 367.4 secs Computing kpt #: 220 total cpu time spent up to now is 368.8 secs Computing kpt #: 221 total cpu time spent up to now is 370.3 secs Computing kpt #: 222 total cpu time spent up to now is 371.9 secs Computing kpt #: 223 total cpu time spent up to now is 373.6 secs Computing kpt #: 224 total cpu time spent up to now is 375.3 secs Computing kpt #: 225 total cpu time spent up to now is 377.1 secs Computing kpt #: 226 total cpu time spent up to now is 378.8 secs Computing kpt #: 227 total cpu time spent up to now is 380.7 secs Computing kpt #: 228 total cpu time spent up to now is 382.7 secs Computing kpt #: 229 total cpu time spent up to now is 384.5 secs Computing kpt #: 230 total cpu time spent up to now is 386.0 secs ethr = 2.27E-08, avg # of iterations = 37.6 total cpu time spent up to now is 386.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 10523 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0578 -27.0578 -11.5172 -11.5172 -11.2399 -11.2399 -11.0701 -11.0701 -11.0108 -11.0108 -10.9289 -10.9289 -10.8938 -10.8938 -10.7880 -10.7880 -10.7670 -10.7670 -10.5403 -10.5403 -10.5179 -10.5179 -10.5012 -10.5012 -10.4810 -10.4810 0.5763 0.5763 3.1047 3.1047 3.4264 3.4264 3.4626 3.4626 3.6647 3.6647 3.7251 3.7251 3.7694 3.7694 3.7814 3.7814 3.8442 3.8442 3.8480 3.8480 k = 0.0179 0.0103-0.0000 ( 10551 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0578 -27.0578 -11.5173 -11.5173 -11.2399 -11.2399 -11.0701 -11.0701 -11.0108 -11.0108 -10.9289 -10.9289 -10.8937 -10.8937 -10.7880 -10.7880 -10.7670 -10.7670 -10.5403 -10.5403 -10.5179 -10.5179 -10.5012 -10.5012 -10.4810 -10.4810 0.5781 0.5781 3.1051 3.1051 3.4264 3.4264 3.4625 3.4625 3.6632 3.6632 3.7232 3.7232 3.7498 3.7498 3.7929 3.7929 3.8499 3.8499 3.8504 3.8504 k = 0.0357 0.0206-0.0000 ( 10551 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5173 -11.5173 -11.2399 -11.2399 -11.0702 -11.0702 -11.0108 -11.0108 -10.9290 -10.9290 -10.8937 -10.8937 -10.7878 -10.7878 -10.7671 -10.7671 -10.5402 -10.5402 -10.5180 -10.5180 -10.5011 -10.5011 -10.4811 -10.4811 0.5835 0.5835 3.1061 3.1061 3.4262 3.4262 3.4622 3.4622 3.6583 3.6583 3.7164 3.7164 3.7221 3.7221 3.8018 3.8018 3.8563 3.8563 3.8646 3.8646 k = 0.0536 0.0309-0.0000 ( 10561 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5173 -11.5173 -11.2399 -11.2399 -11.0702 -11.0702 -11.0109 -11.0109 -10.9291 -10.9291 -10.8937 -10.8937 -10.7875 -10.7875 -10.7672 -10.7672 -10.5400 -10.5400 -10.5181 -10.5181 -10.5010 -10.5010 -10.4813 -10.4813 0.5924 0.5924 3.1078 3.1078 3.4259 3.4259 3.4616 3.4616 3.6483 3.6483 3.6844 3.6844 3.7156 3.7156 3.8075 3.8075 3.8650 3.8650 3.8826 3.8826 k = 0.0714 0.0412-0.0000 ( 10561 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5174 -11.5174 -11.2399 -11.2399 -11.0703 -11.0703 -11.0110 -11.0110 -10.9293 -10.9293 -10.8937 -10.8937 -10.7871 -10.7871 -10.7674 -10.7674 -10.5398 -10.5398 -10.5183 -10.5183 -10.5008 -10.5008 -10.4815 -10.4815 0.6048 0.6048 3.1098 3.1098 3.4252 3.4252 3.4609 3.4609 3.6320 3.6320 3.6476 3.6476 3.7137 3.7137 3.8124 3.8124 3.8750 3.8750 3.9006 3.9006 k = 0.0893 0.0515-0.0000 ( 10561 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5174 -11.5174 -11.2399 -11.2399 -11.0705 -11.0705 -11.0111 -11.0111 -10.9294 -10.9294 -10.8937 -10.8937 -10.7866 -10.7866 -10.7676 -10.7676 -10.5395 -10.5395 -10.5185 -10.5185 -10.5006 -10.5006 -10.4818 -10.4818 0.6208 0.6208 3.1119 3.1119 3.4242 3.4242 3.4598 3.4598 3.6029 3.6029 3.6161 3.6161 3.7146 3.7146 3.8175 3.8175 3.8856 3.8856 3.9175 3.9175 k = 0.1071 0.0619-0.0000 ( 10577 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5175 -11.5175 -11.2398 -11.2398 -11.0706 -11.0706 -11.0113 -11.0113 -10.9296 -10.9296 -10.8937 -10.8937 -10.7860 -10.7860 -10.7679 -10.7679 -10.5391 -10.5391 -10.5188 -10.5188 -10.5003 -10.5003 -10.4822 -10.4822 0.6402 0.6402 3.1136 3.1136 3.4228 3.4228 3.4583 3.4583 3.5624 3.5624 3.5906 3.5906 3.7176 3.7176 3.8232 3.8232 3.8962 3.8962 3.9317 3.9317 k = 0.1250 0.0722-0.0000 ( 10561 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5175 -11.5175 -11.2398 -11.2398 -11.0708 -11.0708 -11.0115 -11.0115 -10.9298 -10.9298 -10.8936 -10.8936 -10.7853 -10.7853 -10.7682 -10.7682 -10.5387 -10.5387 -10.5191 -10.5191 -10.5000 -10.5000 -10.4826 -10.4826 0.6631 0.6631 3.1139 3.1139 3.4208 3.4208 3.4561 3.4561 3.5204 3.5204 3.5632 3.5632 3.7222 3.7222 3.8296 3.8296 3.9065 3.9065 3.9253 3.9253 k = 0.1429 0.0825-0.0000 ( 10559 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5176 -11.5176 -11.2398 -11.2398 -11.0710 -11.0710 -11.0117 -11.0117 -10.9301 -10.9301 -10.8936 -10.8936 -10.7846 -10.7846 -10.7686 -10.7686 -10.5383 -10.5383 -10.5194 -10.5194 -10.4996 -10.4996 -10.4831 -10.4831 0.6894 0.6894 3.1116 3.1116 3.4183 3.4183 3.4526 3.4526 3.4796 3.4796 3.5338 3.5338 3.7281 3.7281 3.8367 3.8367 3.8988 3.8988 3.9167 3.9167 k = 0.1607 0.0928-0.0000 ( 10568 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0588 -27.0588 -27.0579 -27.0579 -11.5177 -11.5177 -11.2397 -11.2397 -11.0711 -11.0711 -11.0119 -11.0119 -10.9304 -10.9304 -10.8936 -10.8936 -10.7838 -10.7838 -10.7690 -10.7690 -10.5378 -10.5378 -10.5198 -10.5198 -10.4992 -10.4992 -10.4835 -10.4835 0.7190 0.7190 3.1046 3.1046 3.4151 3.4151 3.4385 3.4385 3.4513 3.4513 3.5029 3.5029 3.7348 3.7348 3.8442 3.8442 3.8752 3.8752 3.9260 3.9260 k = 0.1786 0.1031-0.0000 ( 10556 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0588 -27.0588 -27.0579 -27.0579 -11.5178 -11.5178 -11.2397 -11.2397 -11.0714 -11.0714 -11.0121 -11.0121 -10.9307 -10.9307 -10.8935 -10.8935 -10.7829 -10.7829 -10.7694 -10.7694 -10.5372 -10.5372 -10.5202 -10.5202 -10.4988 -10.4988 -10.4841 -10.4841 0.7519 0.7519 3.0905 3.0905 3.4072 3.4072 3.4117 3.4117 3.4442 3.4442 3.4711 3.4711 3.7423 3.7423 3.8486 3.8486 3.8595 3.8595 3.9347 3.9347 k = 0.1964 0.1134-0.0000 ( 10564 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0588 -27.0588 -27.0579 -27.0579 -11.5179 -11.5179 -11.2396 -11.2396 -11.0716 -11.0716 -11.0123 -11.0123 -10.9310 -10.9310 -10.8935 -10.8935 -10.7820 -10.7820 -10.7698 -10.7698 -10.5367 -10.5367 -10.5206 -10.5206 -10.4984 -10.4984 -10.4846 -10.4846 0.7880 0.7880 3.0667 3.0667 3.3837 3.3837 3.4068 3.4068 3.4342 3.4342 3.4417 3.4417 3.7503 3.7503 3.8371 3.8371 3.8646 3.8646 3.9426 3.9426 k = 0.2143 0.1237-0.0000 ( 10572 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5180 -11.5180 -11.2396 -11.2396 -11.0718 -11.0718 -11.0126 -11.0126 -10.9313 -10.9313 -10.8934 -10.8934 -10.7811 -10.7811 -10.7702 -10.7702 -10.5361 -10.5361 -10.5211 -10.5211 -10.4979 -10.4979 -10.4852 -10.4852 0.8272 0.8272 3.0318 3.0318 3.3694 3.3694 3.3979 3.3979 3.4086 3.4086 3.4303 3.4303 3.7585 3.7585 3.8263 3.8263 3.8744 3.8744 3.9499 3.9499 k = 0.2321 0.1340-0.0000 ( 10566 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5181 -11.5181 -11.2395 -11.2395 -11.0721 -11.0721 -11.0128 -11.0128 -10.9316 -10.9316 -10.8933 -10.8933 -10.7803 -10.7803 -10.7705 -10.7705 -10.5355 -10.5355 -10.5216 -10.5216 -10.4975 -10.4975 -10.4858 -10.4858 0.8694 0.8694 2.9865 2.9865 3.3603 3.3603 3.3740 3.3740 3.3980 3.3980 3.4215 3.4215 3.7666 3.7666 3.8197 3.8197 3.8850 3.8850 3.9563 3.9563 k = 0.2500 0.1443-0.0000 ( 10562 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5182 -11.5182 -11.2395 -11.2395 -11.0723 -11.0723 -11.0131 -11.0131 -10.9319 -10.9319 -10.8933 -10.8933 -10.7794 -10.7794 -10.7708 -10.7708 -10.5348 -10.5348 -10.5221 -10.5221 -10.4970 -10.4970 -10.4863 -10.4863 0.9146 0.9146 2.9326 2.9326 3.3341 3.3341 3.3704 3.3704 3.3902 3.3902 3.4133 3.4133 3.7742 3.7742 3.8172 3.8173 3.8964 3.8964 3.9619 3.9619 k = 0.2679 0.1546-0.0000 ( 10560 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5183 -11.5183 -11.2394 -11.2394 -11.0726 -11.0726 -11.0133 -11.0133 -10.9322 -10.9322 -10.8932 -10.8932 -10.7787 -10.7787 -10.7711 -10.7711 -10.5342 -10.5342 -10.5226 -10.5226 -10.4965 -10.4965 -10.4869 -10.4869 0.9626 0.9626 2.8723 2.8723 3.3027 3.3027 3.3734 3.3734 3.3850 3.3850 3.4067 3.4067 3.7811 3.7811 3.8187 3.8187 3.9083 3.9083 3.9665 3.9665 k = 0.2857 0.1650-0.0000 ( 10564 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5184 -11.5184 -11.2393 -11.2393 -11.0729 -11.0729 -11.0136 -11.0136 -10.9325 -10.9325 -10.8932 -10.8932 -10.7781 -10.7781 -10.7712 -10.7712 -10.5336 -10.5336 -10.5231 -10.5231 -10.4961 -10.4961 -10.4874 -10.4874 1.0132 1.0132 2.8071 2.8071 3.2719 3.2719 3.3647 3.3647 3.3920 3.3920 3.4038 3.4038 3.7875 3.7875 3.8232 3.8232 3.9207 3.9207 3.9703 3.9703 k = 0.3036 0.1753-0.0000 ( 10552 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5185 -11.5185 -11.2393 -11.2393 -11.0731 -11.0731 -11.0138 -11.0138 -10.9328 -10.9328 -10.8931 -10.8931 -10.7776 -10.7776 -10.7712 -10.7712 -10.5330 -10.5330 -10.5236 -10.5236 -10.4957 -10.4957 -10.4879 -10.4879 1.0664 1.0664 2.7384 2.7384 3.2422 3.2422 3.3522 3.3522 3.3928 3.3928 3.4141 3.4141 3.7935 3.7935 3.8297 3.8297 3.9334 3.9334 3.9730 3.9730 k = 0.3214 0.1856-0.0000 ( 10558 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5186 -11.5186 -11.2392 -11.2392 -11.0733 -11.0733 -11.0140 -11.0140 -10.9331 -10.9331 -10.8931 -10.8931 -10.7774 -10.7774 -10.7710 -10.7710 -10.5324 -10.5324 -10.5241 -10.5241 -10.4953 -10.4953 -10.4884 -10.4884 1.1219 1.1219 2.6671 2.6671 3.2143 3.2143 3.3390 3.3390 3.3893 3.3893 3.4320 3.4320 3.7996 3.7996 3.8374 3.8374 3.9462 3.9462 3.9748 3.9748 k = 0.3393 0.1959-0.0000 ( 10570 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5187 -11.5187 -11.2392 -11.2392 -11.0735 -11.0735 -11.0142 -11.0142 -10.9334 -10.9334 -10.8930 -10.8930 -10.7773 -10.7773 -10.7707 -10.7707 -10.5318 -10.5318 -10.5245 -10.5245 -10.4949 -10.4949 -10.4889 -10.4889 1.1795 1.1795 2.5941 2.5941 3.1882 3.1882 3.3260 3.3260 3.3858 3.3858 3.4521 3.4521 3.8056 3.8056 3.8454 3.8454 3.9588 3.9588 3.9758 3.9758 k = 0.3571 0.2062-0.0000 ( 10560 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5188 -11.5188 -11.2392 -11.2392 -11.0737 -11.0737 -11.0144 -11.0144 -10.9336 -10.9336 -10.8930 -10.8930 -10.7773 -10.7773 -10.7703 -10.7703 -10.5313 -10.5313 -10.5250 -10.5250 -10.4946 -10.4946 -10.4893 -10.4893 1.2389 1.2389 2.5200 2.5200 3.1643 3.1643 3.3136 3.3136 3.3826 3.3826 3.4733 3.4733 3.8115 3.8115 3.8534 3.8534 3.9690 3.9690 3.9780 3.9780 k = 0.3750 0.2165-0.0000 ( 10544 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5188 -11.5188 -11.2391 -11.2391 -11.0739 -11.0739 -11.0146 -11.0146 -10.9338 -10.9338 -10.8929 -10.8929 -10.7774 -10.7774 -10.7699 -10.7699 -10.5308 -10.5308 -10.5254 -10.5254 -10.4943 -10.4943 -10.4896 -10.4896 1.2998 1.2998 2.4455 2.4455 3.1428 3.1428 3.3021 3.3021 3.3796 3.3796 3.4950 3.4950 3.8171 3.8171 3.8610 3.8610 3.9709 3.9709 3.9872 3.9872 k = 0.3929 0.2268-0.0000 ( 10542 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5189 -11.5189 -11.2391 -11.2391 -11.0741 -11.0741 -11.0147 -11.0147 -10.9340 -10.9340 -10.8929 -10.8929 -10.7775 -10.7775 -10.7694 -10.7694 -10.5303 -10.5303 -10.5258 -10.5258 -10.4941 -10.4941 -10.4899 -10.4899 1.3615 1.3615 2.3715 2.3715 3.1238 3.1238 3.2918 3.2918 3.3770 3.3770 3.5164 3.5164 3.8222 3.8222 3.8679 3.8679 3.9689 3.9689 3.9987 3.9987 k = 0.4107 0.2371-0.0000 ( 10546 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0582 -27.0582 -11.5190 -11.5190 -11.2391 -11.2391 -11.0742 -11.0742 -11.0149 -11.0149 -10.9342 -10.9342 -10.8929 -10.8929 -10.7777 -10.7777 -10.7690 -10.7690 -10.5299 -10.5299 -10.5261 -10.5261 -10.4939 -10.4939 -10.4901 -10.4901 1.4234 1.4234 2.2989 2.2989 3.1075 3.1075 3.2829 3.2829 3.3748 3.3748 3.5369 3.5369 3.8265 3.8265 3.8740 3.8740 3.9658 3.9658 4.0097 4.0097 k = 0.4286 0.2474-0.0000 ( 10546 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0582 -27.0582 -11.5190 -11.5190 -11.2390 -11.2390 -11.0744 -11.0744 -11.0150 -11.0150 -10.9343 -10.9343 -10.8928 -10.8928 -10.7778 -10.7778 -10.7686 -10.7686 -10.5296 -10.5296 -10.5264 -10.5264 -10.4938 -10.4938 -10.4902 -10.4902 1.4842 1.4842 2.2292 2.2292 3.0940 3.0940 3.2754 3.2754 3.3730 3.3730 3.5557 3.5557 3.8299 3.8299 3.8792 3.8792 3.9622 3.9622 4.0195 4.0195 k = 0.4464 0.2577-0.0000 ( 10564 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0745 -11.0745 -11.0151 -11.0151 -10.9344 -10.9344 -10.8928 -10.8928 -10.7780 -10.7780 -10.7683 -10.7683 -10.5293 -10.5293 -10.5267 -10.5267 -10.4937 -10.4937 -10.4903 -10.4903 1.5416 1.5416 2.1646 2.1646 3.0834 3.0834 3.2694 3.2694 3.3715 3.3715 3.5717 3.5717 3.8324 3.8324 3.8832 3.8832 3.9586 3.9586 4.0277 4.0277 k = 0.4643 0.2681-0.0000 ( 10572 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0746 -11.0746 -11.0151 -11.0151 -10.9345 -10.9345 -10.8928 -10.8928 -10.7781 -10.7781 -10.7681 -10.7681 -10.5291 -10.5291 -10.5269 -10.5269 -10.4937 -10.4937 -10.4904 -10.4904 1.5919 1.5919 2.1091 2.1091 3.0758 3.0758 3.2651 3.2651 3.3705 3.3705 3.5842 3.5842 3.8339 3.8339 3.8862 3.8862 3.9556 3.9556 4.0340 4.0340 k = 0.4821 0.2784-0.0000 ( 10564 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0746 -11.0746 -11.0152 -11.0152 -10.9345 -10.9345 -10.8928 -10.8928 -10.7781 -10.7781 -10.7680 -10.7680 -10.5289 -10.5289 -10.5270 -10.5270 -10.4937 -10.4937 -10.4904 -10.4904 1.6284 1.6284 2.0696 2.0696 3.0712 3.0712 3.2626 3.2626 3.3699 3.3699 3.5922 3.5922 3.8347 3.8347 3.8879 3.8879 3.9536 3.9536 4.0379 4.0379 k = 0.5000 0.2887-0.0000 ( 10566 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0746 -11.0746 -11.0152 -11.0152 -10.9345 -10.9345 -10.8928 -10.8928 -10.7782 -10.7782 -10.7679 -10.7679 -10.5289 -10.5289 -10.5271 -10.5271 -10.4937 -10.4937 -10.4904 -10.4904 1.6421 1.6421 2.0548 2.0548 3.0697 3.0697 3.2617 3.2617 3.3697 3.3697 3.5949 3.5949 3.8350 3.8350 3.8885 3.8885 3.9529 3.9529 4.0392 4.0392 k = 0.5000 0.2887-0.0000 ( 10566 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0746 -11.0746 -11.0152 -11.0152 -10.9345 -10.9345 -10.8928 -10.8928 -10.7782 -10.7782 -10.7679 -10.7679 -10.5289 -10.5289 -10.5271 -10.5271 -10.4937 -10.4937 -10.4904 -10.4904 1.6421 1.6421 2.0548 2.0548 3.0697 3.0697 3.2617 3.2617 3.3697 3.3697 3.5949 3.5949 3.8350 3.8350 3.8885 3.8885 3.9529 3.9529 4.0392 4.0392 k = 0.4896 0.3067-0.0000 ( 10562 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0746 -11.0746 -11.0152 -11.0152 -10.9346 -10.9346 -10.8928 -10.8928 -10.7781 -10.7781 -10.7679 -10.7679 -10.5289 -10.5289 -10.5271 -10.5271 -10.4937 -10.4937 -10.4904 -10.4904 1.6435 1.6435 2.0554 2.0554 3.0673 3.0673 3.2584 3.2584 3.3736 3.3736 3.5954 3.5954 3.8343 3.8343 3.8887 3.8887 3.9521 3.9521 4.0393 4.0393 k = 0.4792 0.3248-0.0000 ( 10566 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0746 -11.0746 -11.0152 -11.0152 -10.9346 -10.9346 -10.8928 -10.8928 -10.7781 -10.7781 -10.7680 -10.7680 -10.5289 -10.5289 -10.5270 -10.5270 -10.4936 -10.4936 -10.4905 -10.4905 1.6475 1.6475 2.0572 2.0572 3.0602 3.0602 3.2498 3.2498 3.3842 3.3842 3.5971 3.5971 3.8320 3.8320 3.8894 3.8894 3.9498 3.9498 4.0395 4.0395 k = 0.4688 0.3428-0.0000 ( 10566 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0746 -11.0746 -11.0153 -11.0153 -10.9346 -10.9346 -10.8928 -10.8928 -10.7780 -10.7780 -10.7680 -10.7680 -10.5290 -10.5290 -10.5269 -10.5269 -10.4936 -10.4936 -10.4905 -10.4905 1.6542 1.6542 2.0601 2.0601 3.0483 3.0483 3.2380 3.2380 3.3992 3.3992 3.5999 3.5999 3.8279 3.8279 3.8910 3.8910 3.9462 3.9462 4.0398 4.0398 k = 0.4583 0.3608-0.0000 ( 10580 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0746 -11.0746 -11.0153 -11.0153 -10.9347 -10.9347 -10.8928 -10.8928 -10.7779 -10.7779 -10.7681 -10.7681 -10.5291 -10.5291 -10.5268 -10.5268 -10.4935 -10.4935 -10.4905 -10.4905 1.6636 1.6636 2.0640 2.0640 3.0317 3.0317 3.2249 3.2249 3.4167 3.4167 3.6040 3.6040 3.8215 3.8215 3.8940 3.8940 3.9412 3.9412 4.0402 4.0402 k = 0.4479 0.3789-0.0000 ( 10568 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5192 -11.5192 -11.2390 -11.2390 -11.0747 -11.0747 -11.0154 -11.0154 -10.9348 -10.9348 -10.8928 -10.8928 -10.7777 -10.7777 -10.7681 -10.7681 -10.5293 -10.5293 -10.5267 -10.5267 -10.4934 -10.4934 -10.4906 -10.4906 1.6756 1.6756 2.0686 2.0686 3.0105 3.0105 3.2116 3.2116 3.4358 3.4358 3.6096 3.6096 3.8128 3.8128 3.8986 3.8986 3.9350 3.9350 4.0405 4.0405 k = 0.4375 0.3969-0.0000 ( 10584 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5192 -11.5192 -11.2390 -11.2390 -11.0747 -11.0747 -11.0155 -11.0155 -10.9348 -10.9348 -10.8928 -10.8928 -10.7775 -10.7775 -10.7682 -10.7682 -10.5294 -10.5294 -10.5266 -10.5266 -10.4933 -10.4933 -10.4907 -10.4906 1.6903 1.6903 2.0737 2.0737 2.9851 2.9851 3.1985 3.1985 3.4557 3.4557 3.6167 3.6167 3.8020 3.8020 3.9045 3.9045 3.9278 3.9278 4.0408 4.0408 k = 0.4271 0.4150-0.0000 ( 10586 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0583 -27.0583 -11.5192 -11.5192 -11.2390 -11.2390 -11.0747 -11.0747 -11.0156 -11.0156 -10.9349 -10.9349 -10.8928 -10.8928 -10.7774 -10.7774 -10.7683 -10.7683 -10.5296 -10.5296 -10.5265 -10.5265 -10.4932 -10.4932 -10.4907 -10.4907 1.7077 1.7077 2.0787 2.0787 2.9559 2.9559 3.1860 3.1860 3.4760 3.4760 3.6254 3.6254 3.7895 3.7895 3.9102 3.9102 3.9209 3.9209 4.0409 4.0409 k = 0.4167 0.4330-0.0000 ( 10584 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0583 -27.0583 -11.5192 -11.5192 -11.2390 -11.2390 -11.0747 -11.0747 -11.0157 -11.0157 -10.9350 -10.9350 -10.8928 -10.8928 -10.7772 -10.7772 -10.7683 -10.7683 -10.5297 -10.5297 -10.5264 -10.5264 -10.4931 -10.4931 -10.4908 -10.4908 1.7276 1.7276 2.0832 2.0832 2.9236 2.9236 3.1745 3.1745 3.4965 3.4965 3.6359 3.6359 3.7758 3.7758 3.9064 3.9064 3.9235 3.9235 4.0406 4.0406 k = 0.4062 0.4511-0.0000 ( 10586 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0583 -27.0583 -11.5192 -11.5192 -11.2390 -11.2390 -11.0748 -11.0748 -11.0158 -11.0158 -10.9351 -10.9351 -10.8928 -10.8928 -10.7770 -10.7770 -10.7684 -10.7684 -10.5298 -10.5298 -10.5263 -10.5263 -10.4930 -10.4930 -10.4908 -10.4908 1.7502 1.7502 2.0864 2.0864 2.8894 2.8894 3.1641 3.1641 3.5168 3.5168 3.6479 3.6479 3.7612 3.7612 3.8958 3.8958 3.9325 3.9325 4.0398 4.0398 k = 0.3958 0.4691-0.0000 ( 10580 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0583 -27.0583 -11.5192 -11.5192 -11.2389 -11.2389 -11.0748 -11.0748 -11.0158 -11.0158 -10.9352 -10.9352 -10.8928 -10.8928 -10.7768 -10.7768 -10.7684 -10.7684 -10.5300 -10.5300 -10.5261 -10.5261 -10.4929 -10.4929 -10.4909 -10.4909 1.7753 1.7753 2.0873 2.0873 2.8545 2.8545 3.1548 3.1548 3.5368 3.5368 3.6616 3.6616 3.7461 3.7461 3.8833 3.8833 3.9428 3.9428 4.0382 4.0382 k = 0.3854 0.4871-0.0000 ( 10578 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0583 -27.0583 -11.5193 -11.5193 -11.2390 -11.2390 -11.0748 -11.0748 -11.0159 -11.0159 -10.9352 -10.9352 -10.8928 -10.8928 -10.7767 -10.7767 -10.7684 -10.7684 -10.5301 -10.5301 -10.5260 -10.5260 -10.4928 -10.4928 -10.4909 -10.4909 1.8029 1.8029 2.0848 2.0848 2.8207 2.8207 3.1468 3.1468 3.5563 3.5563 3.6763 3.6763 3.7313 3.7313 3.8693 3.8693 3.9537 3.9537 4.0356 4.0356 k = 0.3750 0.5052-0.0000 ( 10568 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0583 -27.0583 -11.5193 -11.5193 -11.2389 -11.2389 -11.0748 -11.0748 -11.0160 -11.0160 -10.9353 -10.9353 -10.8928 -10.8928 -10.7766 -10.7766 -10.7684 -10.7684 -10.5302 -10.5302 -10.5260 -10.5260 -10.4928 -10.4928 -10.4909 -10.4909 1.8330 1.8330 2.0775 2.0775 2.7896 2.7896 3.1402 3.1402 3.5750 3.5750 3.6905 3.6905 3.7185 3.7185 3.8538 3.8538 3.9649 3.9649 4.0317 4.0317 k = 0.3646 0.5232-0.0000 ( 10568 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0584 -27.0584 -11.5193 -11.5193 -11.2389 -11.2389 -11.0749 -11.0749 -11.0161 -11.0161 -10.9353 -10.9353 -10.8927 -10.8927 -10.7765 -10.7765 -10.7684 -10.7684 -10.5302 -10.5302 -10.5259 -10.5259 -10.4927 -10.4927 -10.4909 -10.4909 1.8656 1.8656 2.0641 2.0641 2.7633 2.7633 3.1349 3.1349 3.5926 3.5926 3.6926 3.6926 3.7194 3.7194 3.8370 3.8370 3.9761 3.9761 4.0266 4.0266 k = 0.3542 0.5413-0.0000 ( 10578 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0584 -27.0584 -11.5193 -11.5193 -11.2389 -11.2389 -11.0749 -11.0749 -11.0161 -11.0161 -10.9354 -10.9354 -10.8927 -10.8927 -10.7765 -10.7765 -10.7684 -10.7684 -10.5303 -10.5303 -10.5258 -10.5258 -10.4927 -10.4927 -10.4909 -10.4909 1.9006 1.9006 2.0433 2.0433 2.7435 2.7435 3.1311 3.1311 3.6086 3.6086 3.6815 3.6815 3.7355 3.7355 3.8189 3.8189 3.9866 3.9866 4.0208 4.0208 k = 0.3438 0.5593-0.0000 ( 10588 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0584 -27.0584 -11.5193 -11.5193 -11.2389 -11.2389 -11.0749 -11.0749 -11.0161 -11.0161 -10.9354 -10.9354 -10.8927 -10.8927 -10.7765 -10.7765 -10.7684 -10.7684 -10.5303 -10.5303 -10.5258 -10.5258 -10.4927 -10.4927 -10.4909 -10.4909 1.9379 1.9379 2.0145 2.0145 2.7313 2.7313 3.1289 3.1289 3.6214 3.6214 3.6705 3.6705 3.7542 3.7542 3.8003 3.8003 3.9954 3.9954 4.0152 4.0152 k = 0.3333 0.5774-0.0000 ( 10596 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0584 -27.0584 -27.0584 -27.0584 -11.5193 -11.5193 -11.2389 -11.2389 -11.0749 -11.0749 -11.0162 -11.0162 -10.9354 -10.9354 -10.8927 -10.8927 -10.7765 -10.7765 -10.7684 -10.7684 -10.5304 -10.5304 -10.5258 -10.5258 -10.4927 -10.4927 -10.4909 -10.4909 1.9761 1.9761 1.9792 1.9792 2.7272 2.7272 3.1281 3.1281 3.6269 3.6269 3.6655 3.6655 3.7675 3.7675 3.7871 3.7871 3.9993 3.9993 4.0125 4.0125 k = 0.3333 0.5774-0.0000 ( 10596 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0584 -27.0584 -27.0584 -27.0584 -11.5193 -11.5193 -11.2389 -11.2389 -11.0749 -11.0749 -11.0162 -11.0162 -10.9354 -10.9354 -10.8927 -10.8927 -10.7765 -10.7765 -10.7684 -10.7684 -10.5304 -10.5304 -10.5258 -10.5258 -10.4927 -10.4927 -10.4909 -10.4909 1.9761 1.9761 1.9792 1.9792 2.7272 2.7272 3.1281 3.1281 3.6269 3.6269 3.6655 3.6655 3.7675 3.7675 3.7871 3.7871 3.9993 3.9993 4.0125 4.0125 k = 0.3229 0.5593-0.0000 ( 10588 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0584 -27.0584 -11.5193 -11.5193 -11.2389 -11.2389 -11.0749 -11.0749 -11.0161 -11.0161 -10.9354 -10.9354 -10.8927 -10.8927 -10.7765 -10.7765 -10.7684 -10.7684 -10.5303 -10.5303 -10.5258 -10.5258 -10.4927 -10.4927 -10.4909 -10.4909 1.9332 1.9332 2.0195 2.0195 2.7311 2.7311 3.1289 3.1289 3.6219 3.6219 3.6700 3.6700 3.7535 3.7535 3.8009 3.8009 3.9963 3.9963 4.0139 4.0139 k = 0.3125 0.5413-0.0000 ( 10580 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0584 -27.0584 -11.5193 -11.5193 -11.2389 -11.2389 -11.0749 -11.0749 -11.0161 -11.0161 -10.9354 -10.9354 -10.8927 -10.8927 -10.7765 -10.7765 -10.7684 -10.7684 -10.5303 -10.5303 -10.5258 -10.5258 -10.4927 -10.4927 -10.4909 -10.4909 1.8825 1.8825 2.0636 2.0636 2.7422 2.7422 3.1312 3.1312 3.6113 3.6113 3.6783 3.6783 3.7328 3.7328 3.8215 3.8215 3.9909 3.9909 4.0141 4.0141 k = 0.3021 0.5232-0.0000 ( 10590 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0584 -27.0584 -11.5193 -11.5193 -11.2389 -11.2389 -11.0749 -11.0749 -11.0161 -11.0161 -10.9353 -10.9353 -10.8927 -10.8927 -10.7765 -10.7765 -10.7685 -10.7685 -10.5303 -10.5303 -10.5259 -10.5259 -10.4927 -10.4927 -10.4909 -10.4909 1.8265 1.8265 2.1097 2.1097 2.7597 2.7597 3.1350 3.1350 3.5992 3.5992 3.6834 3.6834 3.7145 3.7145 3.8424 3.8424 3.9852 3.9852 4.0109 4.0109 k = 0.2917 0.5052-0.0000 ( 10590 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0583 -27.0583 -11.5193 -11.5193 -11.2390 -11.2390 -11.0748 -11.0748 -11.0160 -11.0160 -10.9353 -10.9353 -10.8928 -10.8928 -10.7765 -10.7765 -10.7687 -10.7687 -10.5302 -10.5302 -10.5259 -10.5259 -10.4927 -10.4927 -10.4910 -10.4910 1.7667 1.7667 2.1578 2.1578 2.7824 2.7824 3.1405 3.1405 3.5869 3.5869 3.6731 3.6731 3.7103 3.7103 3.8627 3.8627 3.9794 3.9794 4.0048 4.0048 k = 0.2812 0.4871-0.0000 ( 10588 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0585 -27.0585 -27.0583 -27.0583 -11.5192 -11.5192 -11.2390 -11.2390 -11.0747 -11.0747 -11.0159 -11.0159 -10.9351 -10.9351 -10.8928 -10.8928 -10.7764 -10.7764 -10.7688 -10.7688 -10.5302 -10.5302 -10.5260 -10.5260 -10.4927 -10.4927 -10.4910 -10.4910 1.7040 1.7040 2.2079 2.2079 2.8095 2.8095 3.1474 3.1474 3.5748 3.5748 3.6511 3.6511 3.7162 3.7162 3.8815 3.8815 3.9738 3.9738 3.9965 3.9965 k = 0.2708 0.4691-0.0000 ( 10564 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0583 -27.0583 -11.5192 -11.5192 -11.2390 -11.2390 -11.0746 -11.0746 -11.0158 -11.0158 -10.9350 -10.9350 -10.8928 -10.8928 -10.7764 -10.7764 -10.7691 -10.7691 -10.5301 -10.5301 -10.5260 -10.5260 -10.4928 -10.4928 -10.4909 -10.4909 1.6396 1.6396 2.2597 2.2597 2.8403 2.8403 3.1558 3.1558 3.5632 3.5632 3.6266 3.6266 3.7234 3.7234 3.8983 3.8983 3.9681 3.9681 3.9867 3.9867 k = 0.2604 0.4511-0.0000 ( 10546 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0583 -27.0583 -11.5191 -11.5191 -11.2390 -11.2390 -11.0745 -11.0745 -11.0156 -11.0156 -10.9349 -10.9349 -10.8928 -10.8928 -10.7763 -10.7763 -10.7694 -10.7694 -10.5302 -10.5302 -10.5260 -10.5260 -10.4928 -10.4928 -10.4908 -10.4908 1.5741 1.5741 2.3133 2.3133 2.8740 2.8740 3.1657 3.1657 3.5518 3.5518 3.6014 3.6014 3.7301 3.7301 3.9123 3.9123 3.9619 3.9619 3.9767 3.9767 k = 0.2500 0.4330-0.0000 ( 10562 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0744 -11.0744 -11.0154 -11.0154 -10.9347 -10.9347 -10.8928 -10.8928 -10.7762 -10.7762 -10.7697 -10.7697 -10.5302 -10.5302 -10.5259 -10.5259 -10.4930 -10.4930 -10.4907 -10.4907 1.5083 1.5083 2.3683 2.3683 2.9100 2.9100 3.1770 3.1770 3.5407 3.5407 3.5763 3.5763 3.7361 3.7361 3.9222 3.9222 3.9539 3.9539 3.9689 3.9689 k = 0.2396 0.4150-0.0000 ( 10552 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5190 -11.5190 -11.2390 -11.2390 -11.0743 -11.0743 -11.0153 -11.0153 -10.9345 -10.9345 -10.8929 -10.8929 -10.7761 -10.7761 -10.7701 -10.7701 -10.5304 -10.5304 -10.5258 -10.5258 -10.4932 -10.4932 -10.4905 -10.4905 1.4427 1.4427 2.4247 2.4247 2.9479 2.9479 3.1896 3.1896 3.5290 3.5290 3.5525 3.5525 3.7412 3.7412 3.9264 3.9264 3.9431 3.9431 3.9660 3.9660 k = 0.2292 0.3969-0.0000 ( 10544 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0582 -27.0582 -11.5190 -11.5190 -11.2391 -11.2391 -11.0741 -11.0741 -11.0151 -11.0151 -10.9343 -10.9343 -10.8929 -10.8929 -10.7760 -10.7760 -10.7706 -10.7706 -10.5307 -10.5307 -10.5256 -10.5256 -10.4935 -10.4935 -10.4902 -10.4902 1.3778 1.3778 2.4824 2.4824 2.9872 2.9872 3.2035 3.2035 3.5141 3.5141 3.5330 3.5330 3.7457 3.7457 3.9225 3.9225 3.9332 3.9332 3.9672 3.9672 k = 0.2188 0.3789-0.0000 ( 10544 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5189 -11.5189 -11.2391 -11.2391 -11.0740 -11.0740 -11.0149 -11.0149 -10.9341 -10.9341 -10.8929 -10.8929 -10.7759 -10.7759 -10.7710 -10.7710 -10.5310 -10.5310 -10.5253 -10.5253 -10.4938 -10.4938 -10.4899 -10.4899 1.3140 1.3140 2.5409 2.5409 3.0276 3.0276 3.2185 3.2185 3.4937 3.4937 3.5201 3.5201 3.7496 3.7496 3.9104 3.9104 3.9267 3.9267 3.9700 3.9700 k = 0.2083 0.3608-0.0000 ( 10546 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5188 -11.5188 -11.2391 -11.2391 -11.0738 -11.0738 -11.0146 -11.0146 -10.9338 -10.9338 -10.8930 -10.8930 -10.7759 -10.7759 -10.7714 -10.7714 -10.5314 -10.5314 -10.5249 -10.5249 -10.4942 -10.4942 -10.4895 -10.4895 1.2516 1.2516 2.6003 2.6003 3.0687 3.0687 3.2345 3.2345 3.4714 3.4714 3.5106 3.5106 3.7531 3.7531 3.8957 3.8957 3.9204 3.9204 3.9725 3.9725 k = 0.1979 0.3428-0.0000 ( 10544 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5187 -11.5187 -11.2392 -11.2392 -11.0736 -11.0736 -11.0144 -11.0144 -10.9335 -10.9335 -10.8930 -10.8930 -10.7760 -10.7760 -10.7717 -10.7717 -10.5319 -10.5319 -10.5245 -10.5245 -10.4946 -10.4946 -10.4891 -10.4891 1.1910 1.1910 2.6600 2.6600 3.1103 3.1103 3.2514 3.2514 3.4494 3.4494 3.5027 3.5027 3.7565 3.7565 3.8804 3.8804 3.9136 3.9136 3.9740 3.9740 k = 0.1875 0.3248-0.0000 ( 10552 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5186 -11.5186 -11.2392 -11.2392 -11.0734 -11.0734 -11.0142 -11.0142 -10.9333 -10.9333 -10.8931 -10.8931 -10.7763 -10.7763 -10.7719 -10.7719 -10.5324 -10.5324 -10.5241 -10.5241 -10.4950 -10.4950 -10.4886 -10.4886 1.1323 1.1323 2.7198 2.7198 3.1519 3.1519 3.2689 3.2689 3.4285 3.4285 3.4956 3.4956 3.7601 3.7601 3.8649 3.8649 3.9064 3.9064 3.9743 3.9743 k = 0.1771 0.3067-0.0000 ( 10554 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0587 -27.0587 -27.0581 -27.0581 -11.5185 -11.5185 -11.2393 -11.2393 -11.0731 -11.0731 -11.0139 -11.0139 -10.9330 -10.9330 -10.8931 -10.8931 -10.7768 -10.7768 -10.7719 -10.7719 -10.5329 -10.5329 -10.5236 -10.5236 -10.4954 -10.4954 -10.4881 -10.4881 1.0758 1.0758 2.7791 2.7791 3.1935 3.1935 3.2868 3.2868 3.4094 3.4094 3.4893 3.4893 3.7640 3.7640 3.8496 3.8496 3.8988 3.8988 3.9733 3.9733 k = 0.1667 0.2887-0.0000 ( 10556 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5184 -11.5184 -11.2393 -11.2393 -11.0729 -11.0729 -11.0137 -11.0137 -10.9326 -10.9326 -10.8932 -10.8932 -10.7774 -10.7774 -10.7717 -10.7717 -10.5335 -10.5335 -10.5232 -10.5232 -10.4959 -10.4959 -10.4876 -10.4876 1.0217 1.0217 2.8374 2.8374 3.2346 3.2346 3.3049 3.3049 3.3927 3.3927 3.4836 3.4836 3.7687 3.7687 3.8347 3.8347 3.8911 3.8911 3.9711 3.9711 k = 0.1562 0.2706-0.0000 ( 10552 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5183 -11.5183 -11.2394 -11.2394 -11.0726 -11.0726 -11.0134 -11.0134 -10.9323 -10.9323 -10.8932 -10.8932 -10.7782 -10.7782 -10.7714 -10.7714 -10.5341 -10.5341 -10.5226 -10.5226 -10.4964 -10.4964 -10.4870 -10.4870 0.9701 0.9701 2.8937 2.8937 3.2752 3.2752 3.3228 3.3228 3.3792 3.3792 3.4785 3.4785 3.7741 3.7741 3.8207 3.8207 3.8833 3.8833 3.9678 3.9678 k = 0.1458 0.2526-0.0000 ( 10556 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5182 -11.5182 -11.2394 -11.2394 -11.0724 -11.0724 -11.0131 -11.0131 -10.9320 -10.9320 -10.8933 -10.8933 -10.7791 -10.7791 -10.7711 -10.7711 -10.5348 -10.5348 -10.5221 -10.5221 -10.4969 -10.4969 -10.4864 -10.4864 0.9213 0.9213 2.9468 2.9468 3.3149 3.3149 3.3403 3.3403 3.3698 3.3698 3.4740 3.4740 3.7797 3.7797 3.8089 3.8089 3.8755 3.8755 3.9634 3.9634 k = 0.1354 0.2345-0.0000 ( 10560 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5181 -11.5181 -11.2395 -11.2395 -11.0721 -11.0721 -11.0129 -11.0129 -10.9317 -10.9317 -10.8933 -10.8933 -10.7800 -10.7800 -10.7707 -10.7707 -10.5354 -10.5354 -10.5217 -10.5217 -10.4974 -10.4974 -10.4858 -10.4858 0.8753 0.8753 2.9951 2.9951 3.3512 3.3512 3.3591 3.3591 3.3664 3.3664 3.4701 3.4701 3.7808 3.7808 3.8044 3.8044 3.8679 3.8679 3.9580 3.9580 k = 0.1250 0.2165-0.0000 ( 10544 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0580 -27.0580 -11.5180 -11.5180 -11.2395 -11.2395 -11.0719 -11.0719 -11.0126 -11.0126 -10.9313 -10.9313 -10.8934 -10.8934 -10.7809 -10.7809 -10.7703 -10.7703 -10.5360 -10.5360 -10.5212 -10.5212 -10.4978 -10.4978 -10.4853 -10.4853 0.8322 0.8322 3.0365 3.0365 3.3683 3.3683 3.3719 3.3719 3.3932 3.3932 3.4668 3.4668 3.7730 3.7730 3.8119 3.8119 3.8606 3.8606 3.9517 3.9517 k = 0.1146 0.1985-0.0000 ( 10544 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0588 -27.0588 -27.0579 -27.0579 -11.5179 -11.5179 -11.2396 -11.2396 -11.0716 -11.0716 -11.0124 -11.0124 -10.9310 -10.9310 -10.8934 -10.8934 -10.7819 -10.7819 -10.7698 -10.7698 -10.5366 -10.5366 -10.5207 -10.5207 -10.4983 -10.4983 -10.4847 -10.4847 0.7922 0.7922 3.0689 3.0689 3.3822 3.3822 3.3847 3.3847 3.4294 3.4294 3.4643 3.4643 3.7626 3.7626 3.8252 3.8252 3.8543 3.8543 3.9446 3.9446 k = 0.1042 0.1804-0.0000 ( 10566 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0588 -27.0588 -27.0579 -27.0579 -11.5178 -11.5178 -11.2396 -11.2396 -11.0714 -11.0714 -11.0121 -11.0121 -10.9307 -10.9307 -10.8935 -10.8935 -10.7828 -10.7828 -10.7694 -10.7694 -10.5372 -10.5372 -10.5203 -10.5203 -10.4988 -10.4988 -10.4841 -10.4841 0.7554 0.7554 3.0915 3.0915 3.3961 3.3961 3.4052 3.4052 3.4603 3.4603 3.4666 3.4666 3.7522 3.7522 3.8375 3.8375 3.8535 3.8535 3.9366 3.9366 k = 0.0938 0.1624-0.0000 ( 10574 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5177 -11.5177 -11.2397 -11.2397 -11.0712 -11.0712 -11.0119 -11.0119 -10.9304 -10.9304 -10.8935 -10.8935 -10.7837 -10.7837 -10.7690 -10.7690 -10.5377 -10.5377 -10.5198 -10.5198 -10.4992 -10.4992 -10.4836 -10.4836 0.7219 0.7219 3.1051 3.1051 3.4055 3.4055 3.4364 3.4364 3.4610 3.4610 3.4987 3.4987 3.7426 3.7426 3.8363 3.8363 3.8704 3.8704 3.9279 3.9279 k = 0.0833 0.1443-0.0000 ( 10572 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5176 -11.5176 -11.2398 -11.2398 -11.0710 -11.0710 -11.0117 -11.0117 -10.9301 -10.9301 -10.8936 -10.8936 -10.7845 -10.7845 -10.7686 -10.7686 -10.5382 -10.5382 -10.5194 -10.5194 -10.4996 -10.4996 -10.4831 -10.4831 0.6917 0.6917 3.1118 3.1118 3.4128 3.4128 3.4579 3.4579 3.4769 3.4769 3.5305 3.5305 3.7340 3.7340 3.8311 3.8311 3.8949 3.8949 3.9187 3.9187 k = 0.0729 0.1263-0.0000 ( 10574 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5176 -11.5176 -11.2398 -11.2398 -11.0708 -11.0708 -11.0115 -11.0115 -10.9299 -10.9299 -10.8936 -10.8936 -10.7853 -10.7853 -10.7683 -10.7683 -10.5387 -10.5387 -10.5191 -10.5191 -10.4999 -10.4999 -10.4826 -10.4826 0.6649 0.6649 3.1141 3.1141 3.4180 3.4180 3.4588 3.4588 3.5175 3.5175 3.5603 3.5603 3.7267 3.7267 3.8257 3.8257 3.9079 3.9079 3.9230 3.9230 k = 0.0625 0.1083-0.0000 ( 10574 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5175 -11.5175 -11.2398 -11.2398 -11.0706 -11.0706 -11.0113 -11.0113 -10.9296 -10.9296 -10.8937 -10.8937 -10.7860 -10.7860 -10.7680 -10.7680 -10.5391 -10.5391 -10.5188 -10.5188 -10.5003 -10.5003 -10.4822 -10.4822 0.6415 0.6415 3.1137 3.1137 3.4216 3.4216 3.4594 3.4594 3.5602 3.5602 3.5877 3.5877 3.7208 3.7208 3.8207 3.8207 3.8976 3.8976 3.9323 3.9323 k = 0.0521 0.0902-0.0000 ( 10570 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5174 -11.5174 -11.2399 -11.2399 -11.0705 -11.0705 -11.0111 -11.0111 -10.9294 -10.9294 -10.8937 -10.8937 -10.7866 -10.7866 -10.7677 -10.7677 -10.5395 -10.5395 -10.5185 -10.5185 -10.5005 -10.5005 -10.4819 -10.4819 0.6217 0.6217 3.1121 3.1121 3.4238 3.4238 3.4602 3.4602 3.6026 3.6026 3.6123 3.6123 3.7168 3.7168 3.8160 3.8160 3.8867 3.8867 3.9182 3.9183 k = 0.0417 0.0722-0.0000 ( 10568 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5174 -11.5174 -11.2399 -11.2399 -11.0704 -11.0704 -11.0110 -11.0110 -10.9293 -10.9293 -10.8937 -10.8937 -10.7871 -10.7871 -10.7674 -10.7674 -10.5398 -10.5398 -10.5183 -10.5183 -10.5008 -10.5008 -10.4815 -10.4815 0.6054 0.6054 3.1099 3.1099 3.4251 3.4251 3.4610 3.4610 3.6324 3.6324 3.6441 3.6441 3.7151 3.7151 3.8117 3.8117 3.8759 3.8759 3.9013 3.9013 k = 0.0312 0.0541-0.0000 ( 10564 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5173 -11.5173 -11.2399 -11.2399 -11.0703 -11.0703 -11.0109 -11.0109 -10.9291 -10.9291 -10.8937 -10.8937 -10.7875 -10.7875 -10.7672 -10.7672 -10.5400 -10.5400 -10.5181 -10.5181 -10.5010 -10.5010 -10.4813 -10.4813 0.5927 0.5927 3.1078 3.1078 3.4258 3.4258 3.4616 3.4616 3.6481 3.6481 3.6825 3.6825 3.7163 3.7163 3.8073 3.8073 3.8655 3.8655 3.8830 3.8830 k = 0.0208 0.0361-0.0000 ( 10552 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0579 -27.0579 -11.5173 -11.5173 -11.2399 -11.2399 -11.0702 -11.0702 -11.0108 -11.0108 -10.9290 -10.9290 -10.8937 -10.8937 -10.7878 -10.7878 -10.7671 -10.7671 -10.5402 -10.5402 -10.5180 -10.5180 -10.5011 -10.5011 -10.4811 -10.4811 0.5836 0.5836 3.1062 3.1062 3.4262 3.4262 3.4622 3.4622 3.6581 3.6581 3.7155 3.7155 3.7223 3.7223 3.8019 3.8019 3.8566 3.8566 3.8649 3.8649 k = 0.0104 0.0180-0.0000 ( 10549 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0578 -27.0578 -11.5173 -11.5173 -11.2399 -11.2399 -11.0701 -11.0701 -11.0108 -11.0108 -10.9289 -10.9289 -10.8937 -10.8937 -10.7880 -10.7880 -10.7670 -10.7670 -10.5403 -10.5403 -10.5179 -10.5179 -10.5012 -10.5012 -10.4810 -10.4810 0.5782 0.5782 3.1051 3.1051 3.4264 3.4264 3.4625 3.4625 3.6632 3.6632 3.7232 3.7232 3.7495 3.7495 3.7931 3.7931 3.8500 3.8500 3.8504 3.8504 k = 0.0000 0.0000 0.0000 ( 10523 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0578 -27.0578 -11.5172 -11.5172 -11.2399 -11.2399 -11.0701 -11.0701 -11.0108 -11.0108 -10.9289 -10.9289 -10.8938 -10.8938 -10.7880 -10.7880 -10.7670 -10.7670 -10.5403 -10.5403 -10.5179 -10.5179 -10.5012 -10.5012 -10.4810 -10.4810 0.5763 0.5763 3.1047 3.1047 3.4264 3.4264 3.4626 3.4626 3.6647 3.6647 3.7251 3.7251 3.7694 3.7694 3.7814 3.7814 3.8442 3.8442 3.8480 3.8480 k = 0.0000 0.0000 0.0000 ( 10523 PWs) bands (ev): -27.6185 -27.6185 -27.5639 -27.5639 -27.0589 -27.0589 -27.0578 -27.0578 -11.5172 -11.5172 -11.2399 -11.2399 -11.0701 -11.0701 -11.0108 -11.0108 -10.9289 -10.9289 -10.8938 -10.8938 -10.7880 -10.7880 -10.7670 -10.7670 -10.5403 -10.5403 -10.5179 -10.5179 -10.5012 -10.5012 -10.4810 -10.4810 0.5763 0.5763 3.1047 3.1047 3.4264 3.4264 3.4626 3.4626 3.6647 3.6647 3.7251 3.7251 3.7694 3.7694 3.7814 3.7814 3.8442 3.8442 3.8480 3.8480 k = 0.0000 0.0000 0.0206 ( 10535 PWs) bands (ev): -27.6184 -27.6184 -27.5640 -27.5640 -27.0589 -27.0589 -27.0578 -27.0578 -11.5167 -11.5167 -11.2400 -11.2400 -11.0701 -11.0701 -11.0107 -11.0107 -10.9290 -10.9290 -10.8943 -10.8943 -10.7880 -10.7880 -10.7670 -10.7670 -10.5403 -10.5403 -10.5179 -10.5179 -10.5012 -10.5012 -10.4810 -10.4810 0.5782 0.5782 3.0963 3.0963 3.4266 3.4266 3.4625 3.4625 3.6657 3.6657 3.7260 3.7260 3.7683 3.7683 3.7804 3.7804 3.8426 3.8426 3.8492 3.8492 k = 0.0000 0.0000 0.0412 ( 10541 PWs) bands (ev): -27.6183 -27.6183 -27.5642 -27.5642 -27.0589 -27.0589 -27.0578 -27.0578 -11.5151 -11.5151 -11.2400 -11.2400 -11.0702 -11.0702 -11.0104 -11.0104 -10.9293 -10.9293 -10.8959 -10.8959 -10.7880 -10.7880 -10.7671 -10.7671 -10.5403 -10.5403 -10.5181 -10.5181 -10.5011 -10.5011 -10.4811 -10.4811 0.5838 0.5838 3.0718 3.0718 3.4270 3.4270 3.4621 3.4621 3.6689 3.6689 3.7287 3.7287 3.7658 3.7658 3.7774 3.7774 3.8380 3.8380 3.8525 3.8525 k = 0.0000 0.0000 0.0618 ( 10559 PWs) bands (ev): -27.6179 -27.6179 -27.5645 -27.5645 -27.0589 -27.0589 -27.0578 -27.0578 -11.5125 -11.5125 -11.2402 -11.2402 -11.0704 -11.0704 -11.0100 -11.0100 -10.9298 -10.9298 -10.8986 -10.8986 -10.7880 -10.7880 -10.7674 -10.7674 -10.5403 -10.5403 -10.5184 -10.5184 -10.5010 -10.5010 -10.4812 -10.4812 0.5930 0.5930 3.0327 3.0327 3.4278 3.4278 3.4616 3.4616 3.6739 3.6739 3.7330 3.7330 3.7644 3.7644 3.7727 3.7727 3.8308 3.8308 3.8580 3.8580 k = 0.0000 0.0000 0.0824 ( 10559 PWs) bands (ev): -27.6175 -27.6175 -27.5649 -27.5649 -27.0589 -27.0589 -27.0578 -27.0578 -11.5088 -11.5088 -11.2404 -11.2404 -11.0707 -11.0707 -11.0093 -11.0093 -10.9305 -10.9305 -10.9024 -10.9024 -10.7879 -10.7879 -10.7677 -10.7677 -10.5403 -10.5403 -10.5187 -10.5187 -10.5008 -10.5008 -10.4814 -10.4814 0.6060 0.6060 2.9813 2.9813 3.4289 3.4289 3.4610 3.4610 3.6806 3.6806 3.7392 3.7392 3.7655 3.7655 3.7667 3.7667 3.8216 3.8216 3.8657 3.8657 k = 0.0000 0.0000 0.1030 ( 10571 PWs) bands (ev): -27.6169 -27.6169 -27.5655 -27.5655 -27.0588 -27.0588 -27.0579 -27.0579 -11.5041 -11.5041 -11.2406 -11.2406 -11.0710 -11.0710 -11.0085 -11.0085 -10.9314 -10.9314 -10.9071 -10.9071 -10.7879 -10.7879 -10.7680 -10.7680 -10.5403 -10.5403 -10.5192 -10.5192 -10.5006 -10.5006 -10.4816 -10.4816 0.6226 0.6226 2.9201 2.9201 3.4303 3.4303 3.4605 3.4605 3.6882 3.6882 3.7469 3.7469 3.7601 3.7601 3.7693 3.7693 3.8117 3.8117 3.8753 3.8753 k = 0.0000 0.0000 0.1236 ( 10577 PWs) bands (ev): -27.6163 -27.6163 -27.5662 -27.5662 -27.0588 -27.0588 -27.0579 -27.0579 -11.4985 -11.4985 -11.2410 -11.2410 -11.0714 -11.0714 -11.0075 -11.0075 -10.9324 -10.9324 -10.9127 -10.9127 -10.7878 -10.7878 -10.7685 -10.7685 -10.5402 -10.5402 -10.5197 -10.5197 -10.5004 -10.5004 -10.4818 -10.4818 0.6428 0.6428 2.8512 2.8512 3.4321 3.4321 3.4601 3.4601 3.6956 3.6956 3.7543 3.7543 3.7564 3.7564 3.7726 3.7726 3.8050 3.8050 3.8868 3.8868 k = 0.0000 0.0000 0.1442 ( 10547 PWs) bands (ev): -27.6155 -27.6155 -27.5670 -27.5670 -27.0588 -27.0588 -27.0579 -27.0579 -11.4918 -11.4918 -11.2415 -11.2415 -11.0718 -11.0718 -11.0063 -11.0063 -10.9337 -10.9337 -10.9193 -10.9193 -10.7877 -10.7877 -10.7690 -10.7690 -10.5402 -10.5402 -10.5204 -10.5204 -10.5000 -10.5000 -10.4821 -10.4821 0.6666 0.6666 2.7768 2.7768 3.4343 3.4343 3.4599 3.4599 3.7002 3.7002 3.7519 3.7519 3.7674 3.7674 3.7679 3.7679 3.8092 3.8092 3.8999 3.8999 k = 0.0000 0.0000 0.1648 ( 10505 PWs) bands (ev): -27.6146 -27.6146 -27.5679 -27.5679 -27.0587 -27.0587 -27.0579 -27.0579 -11.4843 -11.4843 -11.2422 -11.2422 -11.0721 -11.0721 -11.0050 -11.0050 -10.9350 -10.9350 -10.9266 -10.9266 -10.7875 -10.7875 -10.7695 -10.7695 -10.5401 -10.5401 -10.5210 -10.5210 -10.4997 -10.4997 -10.4824 -10.4824 0.6939 0.6939 2.6982 2.6982 3.4370 3.4370 3.4601 3.4601 3.6989 3.6989 3.7558 3.7558 3.7562 3.7562 3.7798 3.7798 3.8232 3.8232 3.9146 3.9146 k = 0.0000 0.0000 0.1854 ( 10523 PWs) bands (ev): -27.6135 -27.6135 -27.5690 -27.5690 -27.0587 -27.0587 -27.0579 -27.0579 -11.4759 -11.4759 -11.2431 -11.2431 -11.0725 -11.0725 -11.0035 -11.0035 -10.9366 -10.9366 -10.9347 -10.9347 -10.7874 -10.7874 -10.7702 -10.7702 -10.5400 -10.5400 -10.5218 -10.5218 -10.4993 -10.4993 -10.4828 -10.4828 0.7246 0.7246 2.6168 2.6168 3.4400 3.4400 3.4607 3.4607 3.6920 3.6920 3.7410 3.7410 3.7669 3.7669 3.7938 3.7938 3.8423 3.8423 3.9306 3.9306 k = 0.0000 0.0000 0.2060 ( 10512 PWs) bands (ev): -27.6124 -27.6124 -27.5701 -27.5701 -27.0587 -27.0587 -27.0579 -27.0579 -11.4667 -11.4667 -11.2443 -11.2443 -11.0729 -11.0729 -11.0018 -11.0018 -10.9435 -10.9435 -10.9383 -10.9383 -10.7872 -10.7872 -10.7709 -10.7709 -10.5399 -10.5399 -10.5226 -10.5226 -10.4989 -10.4989 -10.4832 -10.4832 0.7588 0.7588 2.5335 2.5335 3.4436 3.4436 3.4618 3.4618 3.6818 3.6818 3.7253 3.7253 3.7818 3.7818 3.8090 3.8090 3.8642 3.8642 3.9476 3.9476 k = 0.0000 0.0000 0.2266 ( 10512 PWs) bands (ev): -27.6112 -27.6112 -27.5713 -27.5713 -27.0586 -27.0586 -27.0579 -27.0579 -11.4567 -11.4567 -11.2457 -11.2457 -11.0732 -11.0732 -11.0000 -11.0000 -10.9527 -10.9527 -10.9402 -10.9402 -10.7870 -10.7870 -10.7716 -10.7716 -10.5398 -10.5398 -10.5235 -10.5235 -10.4984 -10.4984 -10.4836 -10.4836 0.7964 0.7964 2.4490 2.4490 3.4476 3.4476 3.4634 3.4634 3.6701 3.6701 3.7092 3.7092 3.7993 3.7993 3.8255 3.8255 3.8881 3.8881 3.9654 3.9654 k = 0.0000 0.0000 0.2472 ( 10506 PWs) bands (ev): -27.6099 -27.6099 -27.5727 -27.5727 -27.0586 -27.0586 -27.0579 -27.0579 -11.4461 -11.4461 -11.2476 -11.2476 -11.0734 -11.0734 -10.9981 -10.9981 -10.9624 -10.9624 -10.9422 -10.9422 -10.7868 -10.7868 -10.7724 -10.7724 -10.5396 -10.5396 -10.5244 -10.5244 -10.4979 -10.4979 -10.4841 -10.4841 0.8372 0.8372 2.3638 2.3638 3.4521 3.4521 3.4655 3.4655 3.6577 3.6577 3.6930 3.6930 3.8185 3.8185 3.8432 3.8432 3.9130 3.9130 3.9837 3.9837 k = 0.0000 0.0000 0.2678 ( 10500 PWs) bands (ev): -27.6085 -27.6085 -27.5741 -27.5741 -27.0586 -27.0586 -27.0579 -27.0579 -11.4349 -11.4349 -11.2499 -11.2499 -11.0734 -11.0734 -10.9960 -10.9960 -10.9723 -10.9723 -10.9444 -10.9444 -10.7865 -10.7865 -10.7732 -10.7732 -10.5394 -10.5394 -10.5254 -10.5254 -10.4974 -10.4974 -10.4846 -10.4846 0.8812 0.8812 2.2785 2.2785 3.4572 3.4572 3.4683 3.4683 3.6449 3.6449 3.6769 3.6769 3.8391 3.8391 3.8618 3.8618 3.9383 3.9383 4.0022 4.0022 k = 0.0000 0.0000 0.2884 ( 10518 PWs) bands (ev): -27.6070 -27.6070 -27.5756 -27.5756 -27.0585 -27.0585 -27.0579 -27.0579 -11.4232 -11.4232 -11.2527 -11.2527 -11.0734 -11.0734 -10.9938 -10.9938 -10.9824 -10.9824 -10.9467 -10.9467 -10.7862 -10.7862 -10.7741 -10.7741 -10.5392 -10.5392 -10.5264 -10.5264 -10.4968 -10.4968 -10.4852 -10.4852 0.9284 0.9284 2.1935 2.1935 3.4628 3.4628 3.4716 3.4716 3.6320 3.6320 3.6611 3.6611 3.8608 3.8608 3.8814 3.8814 3.9634 3.9634 4.0205 4.0205 k = 0.0000 0.0000 0.3090 ( 10506 PWs) bands (ev): -27.6055 -27.6055 -27.5771 -27.5771 -27.0585 -27.0585 -27.0580 -27.0580 -11.4110 -11.4110 -11.2562 -11.2562 -11.0730 -11.0730 -10.9924 -10.9924 -10.9915 -10.9915 -10.9490 -10.9490 -10.7858 -10.7858 -10.7749 -10.7749 -10.5389 -10.5389 -10.5273 -10.5273 -10.4962 -10.4962 -10.4857 -10.4857 0.9785 0.9785 2.1089 2.1089 3.4690 3.4690 3.4756 3.4756 3.6192 3.6192 3.6456 3.6456 3.8834 3.8834 3.9018 3.9018 3.9875 3.9875 4.0384 4.0384 k = 0.0000 0.0000 0.3296 ( 10506 PWs) bands (ev): -27.6039 -27.6039 -27.5788 -27.5788 -27.0584 -27.0584 -27.0580 -27.0580 -11.3986 -11.3986 -11.2603 -11.2603 -11.0724 -11.0724 -11.0022 -11.0022 -10.9891 -10.9891 -10.9515 -10.9515 -10.7854 -10.7854 -10.7758 -10.7758 -10.5385 -10.5385 -10.5283 -10.5283 -10.4956 -10.4956 -10.4863 -10.4863 1.0316 1.0316 2.0252 2.0252 3.4757 3.4757 3.4802 3.4802 3.6066 3.6066 3.6305 3.6305 3.9067 3.9067 3.9228 3.9228 4.0100 4.0100 4.0555 4.0555 k = 0.0000 0.0000 0.3502 ( 10524 PWs) bands (ev): -27.6022 -27.6022 -27.5805 -27.5805 -27.0584 -27.0584 -27.0580 -27.0580 -11.3860 -11.3860 -11.2652 -11.2652 -11.0715 -11.0715 -11.0117 -11.0117 -10.9867 -10.9867 -10.9541 -10.9541 -10.7850 -10.7850 -10.7766 -10.7766 -10.5381 -10.5381 -10.5293 -10.5293 -10.4950 -10.4950 -10.4870 -10.4870 1.0876 1.0876 1.9425 1.9425 3.4830 3.4830 3.4854 3.4854 3.5943 3.5943 3.6159 3.6159 3.9307 3.9307 3.9442 3.9442 4.0303 4.0303 4.0715 4.0715 k = 0.0000 0.0000 0.3708 ( 10512 PWs) bands (ev): -27.6005 -27.6005 -27.5822 -27.5822 -27.0584 -27.0584 -27.0580 -27.0580 -11.3733 -11.3733 -11.2710 -11.2710 -11.0702 -11.0702 -11.0207 -11.0207 -10.9841 -10.9841 -10.9567 -10.9567 -10.7845 -10.7845 -10.7775 -10.7775 -10.5376 -10.5376 -10.5302 -10.5302 -10.4943 -10.4943 -10.4876 -10.4876 1.1463 1.1463 1.8610 1.8610 3.4909 3.4909 3.4913 3.4913 3.5824 3.5824 3.6017 3.6017 3.9550 3.9550 3.9658 3.9658 4.0477 4.0477 4.0860 4.0860 k = 0.0000 0.0000 0.3914 ( 10524 PWs) bands (ev): -27.5987 -27.5987 -27.5840 -27.5840 -27.0583 -27.0583 -27.0580 -27.0580 -11.3606 -11.3606 -11.2777 -11.2777 -11.0684 -11.0684 -11.0291 -11.0291 -10.9814 -10.9814 -10.9594 -10.9594 -10.7840 -10.7840 -10.7783 -10.7783 -10.5371 -10.5371 -10.5312 -10.5312 -10.4937 -10.4937 -10.4883 -10.4883 1.2077 1.2077 1.7809 1.7809 3.4978 3.4978 3.4993 3.4993 3.5709 3.5709 3.5881 3.5881 3.9797 3.9797 3.9875 3.9875 4.0616 4.0616 4.0989 4.0989 k = 0.0000 0.0000 0.4120 ( 10524 PWs) bands (ev): -27.5969 -27.5969 -27.5858 -27.5858 -27.0583 -27.0583 -27.0581 -27.0581 -11.3482 -11.3482 -11.2853 -11.2853 -11.0661 -11.0661 -11.0368 -11.0368 -10.9787 -10.9787 -10.9621 -10.9621 -10.7834 -10.7834 -10.7792 -10.7792 -10.5366 -10.5366 -10.5321 -10.5321 -10.4930 -10.4930 -10.4889 -10.4889 1.2716 1.2716 1.7023 1.7023 3.5049 3.5049 3.5084 3.5084 3.5598 3.5598 3.5750 3.5750 4.0046 4.0046 4.0087 4.0087 4.0710 4.0710 4.1100 4.1100 k = 0.0000 0.0000 0.4326 ( 10536 PWs) bands (ev): -27.5951 -27.5951 -27.5876 -27.5876 -27.0583 -27.0583 -27.0581 -27.0581 -11.3361 -11.3361 -11.2938 -11.2938 -11.0631 -11.0631 -11.0437 -11.0437 -10.9760 -10.9760 -10.9649 -10.9649 -10.7828 -10.7828 -10.7800 -10.7800 -10.5359 -10.5359 -10.5329 -10.5329 -10.4924 -10.4924 -10.4896 -10.4896 1.3379 1.3379 1.6255 1.6255 3.5126 3.5126 3.5180 3.5180 3.5493 3.5493 3.5625 3.5625 4.0291 4.0291 4.0294 4.0294 4.0750 4.0750 4.1194 4.1194 k = 0.0000 0.0000 0.4532 ( 10536 PWs) bands (ev): -27.5932 -27.5932 -27.5895 -27.5895 -27.0582 -27.0582 -27.0581 -27.0581 -11.3245 -11.3245 -11.3032 -11.3032 -11.0594 -11.0594 -11.0497 -11.0497 -10.9733 -10.9733 -10.9677 -10.9677 -10.7822 -10.7822 -10.7807 -10.7807 -10.5353 -10.5353 -10.5338 -10.5338 -10.4917 -10.4917 -10.4903 -10.4903 1.4066 1.4066 1.5505 1.5505 3.5209 3.5209 3.5283 3.5283 3.5393 3.5393 3.5505 3.5505 4.0475 4.0475 4.0541 4.0541 4.0722 4.0722 4.1024 4.1024 k = 0.0000 0.0000 0.4738 ( 10542 PWs) bands (ev): -27.5914 -27.5914 -27.5914 -27.5914 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9705 -10.9705 -10.9705 -10.9705 -10.7815 -10.7815 -10.7815 -10.7815 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4910 -10.4910 1.4775 1.4775 1.4775 1.4775 3.5298 3.5298 3.5298 3.5298 3.5391 3.5391 3.5391 3.5391 4.0626 4.0626 4.0626 4.0626 4.0785 4.0785 4.0785 4.0785 k = 0.0000 0.0000 0.4738 ( 10542 PWs) bands (ev): -27.5914 -27.5914 -27.5914 -27.5914 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9705 -10.9705 -10.9705 -10.9705 -10.7815 -10.7815 -10.7815 -10.7815 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4910 -10.4910 1.4775 1.4775 1.4775 1.4775 3.5298 3.5298 3.5298 3.5298 3.5391 3.5391 3.5391 3.5391 4.0626 4.0626 4.0626 4.0626 4.0785 4.0785 4.0785 4.0785 k = 0.0179 0.0103 0.4738 ( 10518 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9705 -10.9705 -10.9705 -10.9705 -10.7814 -10.7814 -10.7814 -10.7814 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4910 -10.4910 1.4790 1.4790 1.4790 1.4790 3.5297 3.5297 3.5297 3.5297 3.5390 3.5390 3.5390 3.5390 4.0612 4.0612 4.0612 4.0612 4.0785 4.0785 4.0785 4.0785 k = 0.0357 0.0206 0.4738 ( 10514 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9705 -10.9705 -10.9705 -10.9705 -10.7814 -10.7814 -10.7814 -10.7814 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4910 -10.4910 1.4835 1.4835 1.4835 1.4835 3.5292 3.5292 3.5292 3.5292 3.5391 3.5391 3.5391 3.5391 4.0574 4.0574 4.0574 4.0574 4.0784 4.0784 4.0784 4.0784 k = 0.0536 0.0309 0.4738 ( 10502 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9706 -10.9706 -10.9706 -10.9706 -10.7813 -10.7813 -10.7813 -10.7813 -10.5345 -10.5345 -10.5345 -10.5345 -10.4909 -10.4909 -10.4909 -10.4909 1.4909 1.4909 1.4909 1.4909 3.5278 3.5278 3.5278 3.5278 3.5398 3.5398 3.5398 3.5398 4.0514 4.0514 4.0514 4.0514 4.0778 4.0778 4.0778 4.0778 k = 0.0714 0.0412 0.4738 ( 10512 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0551 -11.0551 -11.0551 -11.0551 -10.9707 -10.9707 -10.9707 -10.9707 -10.7812 -10.7812 -10.7812 -10.7812 -10.5345 -10.5345 -10.5345 -10.5345 -10.4909 -10.4909 -10.4909 -10.4909 1.5012 1.5012 1.5012 1.5012 3.5252 3.5252 3.5252 3.5252 3.5415 3.5415 3.5415 3.5415 4.0437 4.0437 4.0437 4.0437 4.0768 4.0768 4.0768 4.0768 k = 0.0893 0.0515 0.4738 ( 10516 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3136 -11.3136 -11.3136 -11.3136 -11.0551 -11.0551 -11.0551 -11.0551 -10.9709 -10.9709 -10.9709 -10.9709 -10.7811 -10.7811 -10.7811 -10.7811 -10.5345 -10.5345 -10.5345 -10.5345 -10.4909 -10.4909 -10.4909 -10.4909 1.5144 1.5144 1.5144 1.5144 3.5213 3.5213 3.5213 3.5213 3.5441 3.5441 3.5441 3.5441 4.0344 4.0344 4.0344 4.0344 4.0752 4.0752 4.0752 4.0752 k = 0.1071 0.0619 0.4738 ( 10512 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3136 -11.3136 -11.3136 -11.3136 -11.0552 -11.0552 -11.0552 -11.0552 -10.9711 -10.9711 -10.9711 -10.9711 -10.7809 -10.7809 -10.7809 -10.7809 -10.5345 -10.5345 -10.5345 -10.5345 -10.4909 -10.4909 -10.4909 -10.4909 1.5305 1.5305 1.5305 1.5305 3.5163 3.5163 3.5163 3.5163 3.5474 3.5474 3.5474 3.5474 4.0235 4.0235 4.0235 4.0235 4.0732 4.0732 4.0732 4.0732 k = 0.1250 0.0722 0.4738 ( 10532 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3136 -11.3136 -11.3136 -11.3136 -11.0553 -11.0553 -11.0553 -11.0553 -10.9713 -10.9713 -10.9713 -10.9713 -10.7807 -10.7807 -10.7807 -10.7807 -10.5345 -10.5345 -10.5345 -10.5345 -10.4909 -10.4909 -10.4909 -10.4909 1.5494 1.5494 1.5494 1.5494 3.5102 3.5102 3.5102 3.5102 3.5515 3.5515 3.5515 3.5515 4.0109 4.0109 4.0109 4.0109 4.0708 4.0708 4.0708 4.0708 k = 0.1429 0.0825 0.4738 ( 10526 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3137 -11.3137 -11.3137 -11.3137 -11.0553 -11.0553 -11.0553 -11.0553 -10.9715 -10.9715 -10.9715 -10.9715 -10.7805 -10.7805 -10.7805 -10.7805 -10.5344 -10.5344 -10.5344 -10.5344 -10.4909 -10.4909 -10.4909 -10.4909 1.5711 1.5711 1.5711 1.5711 3.5031 3.5031 3.5031 3.5031 3.5562 3.5562 3.5562 3.5562 3.9966 3.9966 3.9966 3.9966 4.0680 4.0680 4.0680 4.0680 k = 0.1607 0.0928 0.4738 ( 10530 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3137 -11.3137 -11.3137 -11.3137 -11.0554 -11.0554 -11.0554 -11.0554 -10.9717 -10.9717 -10.9717 -10.9717 -10.7803 -10.7803 -10.7803 -10.7803 -10.5344 -10.5344 -10.5344 -10.5344 -10.4909 -10.4909 -10.4909 -10.4909 1.5954 1.5954 1.5954 1.5954 3.4950 3.4950 3.4950 3.4950 3.5614 3.5614 3.5614 3.5614 3.9804 3.9804 3.9804 3.9804 4.0648 4.0648 4.0648 4.0648 k = 0.1786 0.1031 0.4738 ( 10530 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3138 -11.3138 -11.3138 -11.3138 -11.0555 -11.0555 -11.0555 -11.0555 -10.9720 -10.9720 -10.9720 -10.9720 -10.7800 -10.7800 -10.7800 -10.7800 -10.5343 -10.5343 -10.5343 -10.5343 -10.4909 -10.4909 -10.4909 -10.4909 1.6223 1.6223 1.6223 1.6223 3.4857 3.4857 3.4857 3.4857 3.5671 3.5671 3.5671 3.5671 3.9623 3.9623 3.9623 3.9623 4.0614 4.0614 4.0614 4.0614 k = 0.1964 0.1134 0.4738 ( 10538 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3138 -11.3138 -11.3138 -11.3138 -11.0557 -11.0557 -11.0557 -11.0557 -10.9723 -10.9723 -10.9723 -10.9723 -10.7798 -10.7798 -10.7798 -10.7798 -10.5343 -10.5343 -10.5343 -10.5343 -10.4909 -10.4909 -10.4909 -10.4909 1.6517 1.6517 1.6517 1.6517 3.4753 3.4753 3.4753 3.4753 3.5731 3.5731 3.5731 3.5731 3.9419 3.9419 3.9419 3.9419 4.0577 4.0577 4.0577 4.0577 k = 0.2143 0.1237 0.4738 ( 10548 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3139 -11.3139 -11.3139 -11.3139 -11.0558 -11.0558 -11.0558 -11.0558 -10.9726 -10.9726 -10.9726 -10.9726 -10.7795 -10.7795 -10.7795 -10.7795 -10.5343 -10.5343 -10.5343 -10.5343 -10.4909 -10.4909 -10.4909 -10.4909 1.6834 1.6834 1.6834 1.6834 3.4636 3.4636 3.4636 3.4636 3.5795 3.5795 3.5795 3.5795 3.9193 3.9193 3.9193 3.9193 4.0538 4.0538 4.0538 4.0538 k = 0.2321 0.1340 0.4738 ( 10560 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3139 -11.3139 -11.3139 -11.3139 -11.0559 -11.0559 -11.0559 -11.0559 -10.9729 -10.9729 -10.9729 -10.9729 -10.7792 -10.7792 -10.7792 -10.7792 -10.5342 -10.5342 -10.5342 -10.5342 -10.4910 -10.4910 -10.4910 -10.4910 1.7174 1.7174 1.7174 1.7174 3.4504 3.4504 3.4504 3.4504 3.5862 3.5862 3.5862 3.5862 3.8944 3.8944 3.8944 3.8944 4.0497 4.0497 4.0498 4.0498 k = 0.2500 0.1443 0.4738 ( 10564 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3140 -11.3140 -11.3140 -11.3140 -11.0560 -11.0560 -11.0560 -11.0560 -10.9732 -10.9732 -10.9732 -10.9732 -10.7789 -10.7789 -10.7789 -10.7789 -10.5341 -10.5341 -10.5341 -10.5341 -10.4910 -10.4910 -10.4910 -10.4910 1.7534 1.7534 1.7534 1.7534 3.4354 3.4354 3.4354 3.4354 3.5929 3.5929 3.5929 3.5929 3.8675 3.8675 3.8675 3.8675 4.0456 4.0456 4.0456 4.0456 k = 0.2679 0.1546 0.4738 ( 10576 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3141 -11.3141 -11.3141 -11.3141 -11.0561 -11.0561 -11.0561 -11.0561 -10.9735 -10.9735 -10.9735 -10.9735 -10.7786 -10.7786 -10.7786 -10.7786 -10.5341 -10.5341 -10.5341 -10.5341 -10.4910 -10.4910 -10.4910 -10.4910 1.7913 1.7913 1.7913 1.7913 3.4184 3.4184 3.4184 3.4184 3.5998 3.5998 3.5998 3.5998 3.8389 3.8389 3.8389 3.8389 4.0413 4.0413 4.0413 4.0413 k = 0.2857 0.1650 0.4738 ( 10566 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3141 -11.3141 -11.3141 -11.3141 -11.0563 -11.0563 -11.0563 -11.0563 -10.9738 -10.9738 -10.9738 -10.9738 -10.7783 -10.7783 -10.7783 -10.7783 -10.5340 -10.5340 -10.5340 -10.5340 -10.4910 -10.4910 -10.4910 -10.4910 1.8308 1.8308 1.8308 1.8308 3.3989 3.3989 3.3989 3.3989 3.6065 3.6065 3.6065 3.6065 3.8092 3.8092 3.8092 3.8092 4.0371 4.0371 4.0371 4.0371 k = 0.3036 0.1753 0.4738 ( 10558 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3142 -11.3142 -11.3142 -11.3142 -11.0564 -11.0564 -11.0564 -11.0564 -10.9741 -10.9741 -10.9741 -10.9741 -10.7780 -10.7780 -10.7780 -10.7780 -10.5339 -10.5339 -10.5339 -10.5339 -10.4911 -10.4911 -10.4911 -10.4911 1.8716 1.8716 1.8716 1.8716 3.3767 3.3767 3.3767 3.3767 3.6131 3.6131 3.6131 3.6131 3.7795 3.7795 3.7795 3.7795 4.0329 4.0329 4.0329 4.0329 k = 0.3214 0.1856 0.4738 ( 10556 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3142 -11.3142 -11.3142 -11.3142 -11.0565 -11.0565 -11.0565 -11.0565 -10.9744 -10.9744 -10.9744 -10.9744 -10.7777 -10.7777 -10.7777 -10.7777 -10.5339 -10.5339 -10.5339 -10.5339 -10.4911 -10.4911 -10.4911 -10.4911 1.9134 1.9134 1.9134 1.9134 3.3514 3.3514 3.3514 3.3514 3.6192 3.6192 3.6192 3.6192 3.7507 3.7507 3.7507 3.7507 4.0288 4.0288 4.0288 4.0288 k = 0.3393 0.1959 0.4738 ( 10564 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3143 -11.3143 -11.3143 -11.3143 -11.0566 -11.0566 -11.0566 -11.0566 -10.9747 -10.9747 -10.9747 -10.9747 -10.7774 -10.7774 -10.7774 -10.7774 -10.5338 -10.5338 -10.5338 -10.5338 -10.4912 -10.4912 -10.4912 -10.4912 1.9558 1.9558 1.9558 1.9558 3.3230 3.3230 3.3230 3.3230 3.6246 3.6246 3.6246 3.6246 3.7242 3.7242 3.7242 3.7242 4.0248 4.0248 4.0248 4.0248 k = 0.3571 0.2062 0.4738 ( 10566 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3143 -11.3143 -11.3143 -11.3143 -11.0567 -11.0567 -11.0567 -11.0567 -10.9750 -10.9750 -10.9750 -10.9750 -10.7771 -10.7771 -10.7771 -10.7771 -10.5337 -10.5337 -10.5337 -10.5337 -10.4912 -10.4912 -10.4912 -10.4912 1.9982 1.9982 1.9982 1.9982 3.2917 3.2917 3.2917 3.2917 3.6288 3.6288 3.6288 3.6288 3.7010 3.7010 3.7010 3.7010 4.0210 4.0210 4.0210 4.0210 k = 0.3750 0.2165 0.4738 ( 10570 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3143 -11.3143 -11.3143 -11.3143 -11.0568 -11.0568 -11.0568 -11.0568 -10.9752 -10.9752 -10.9752 -10.9752 -10.7769 -10.7769 -10.7769 -10.7769 -10.5337 -10.5337 -10.5337 -10.5337 -10.4912 -10.4912 -10.4912 -10.4912 2.0400 2.0400 2.0400 2.0400 3.2582 3.2582 3.2582 3.2582 3.6308 3.6308 3.6308 3.6308 3.6828 3.6828 3.6828 3.6828 4.0175 4.0175 4.0175 4.0175 k = 0.3929 0.2268 0.4738 ( 10562 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3144 -11.3144 -11.3144 -11.3144 -11.0569 -11.0569 -11.0569 -11.0569 -10.9754 -10.9754 -10.9754 -10.9754 -10.7766 -10.7766 -10.7766 -10.7766 -10.5336 -10.5336 -10.5336 -10.5336 -10.4913 -10.4913 -10.4913 -10.4913 2.0803 2.0803 2.0803 2.0803 3.2235 3.2235 3.2235 3.2235 3.6288 3.6288 3.6288 3.6288 3.6714 3.6714 3.6714 3.6714 4.0144 4.0144 4.0144 4.0144 k = 0.4107 0.2371 0.4738 ( 10574 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3144 -11.3144 -11.3144 -11.3144 -11.0570 -11.0570 -11.0570 -11.0570 -10.9756 -10.9756 -10.9756 -10.9756 -10.7764 -10.7764 -10.7764 -10.7764 -10.5335 -10.5335 -10.5335 -10.5335 -10.4913 -10.4913 -10.4913 -10.4913 2.1182 2.1182 2.1182 2.1182 3.1891 3.1891 3.1891 3.1891 3.6227 3.6227 3.6227 3.6227 3.6668 3.6668 3.6668 3.6668 4.0115 4.0115 4.0115 4.0115 k = 0.4286 0.2474 0.4738 ( 10596 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3144 -11.3144 -11.3144 -11.3144 -11.0570 -11.0570 -11.0570 -11.0570 -10.9758 -10.9758 -10.9758 -10.9758 -10.7763 -10.7763 -10.7763 -10.7763 -10.5335 -10.5335 -10.5335 -10.5335 -10.4913 -10.4913 -10.4913 -10.4913 2.1524 2.1524 2.1524 2.1524 3.1569 3.1569 3.1569 3.1569 3.6150 3.6150 3.6150 3.6150 3.6663 3.6663 3.6663 3.6663 4.0092 4.0092 4.0092 4.0092 k = 0.4464 0.2577 0.4738 ( 10580 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3145 -11.3145 -11.3145 -11.3145 -11.0571 -11.0571 -11.0571 -11.0571 -10.9759 -10.9759 -10.9759 -10.9759 -10.7761 -10.7761 -10.7761 -10.7761 -10.5335 -10.5335 -10.5335 -10.5335 -10.4914 -10.4914 -10.4914 -10.4914 2.1814 2.1814 2.1814 2.1814 3.1288 3.1288 3.1288 3.1288 3.6080 3.6080 3.6080 3.6080 3.6673 3.6673 3.6673 3.6673 4.0073 4.0073 4.0073 4.0073 k = 0.4643 0.2681 0.4738 ( 10572 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3145 -11.3145 -11.3145 -11.3145 -11.0571 -11.0571 -11.0571 -11.0571 -10.9760 -10.9760 -10.9760 -10.9760 -10.7760 -10.7760 -10.7760 -10.7760 -10.5334 -10.5334 -10.5334 -10.5334 -10.4914 -10.4914 -10.4914 -10.4914 2.2038 2.2038 2.2038 2.2038 3.1068 3.1068 3.1068 3.1068 3.6027 3.6027 3.6027 3.6027 3.6685 3.6685 3.6685 3.6685 4.0059 4.0059 4.0059 4.0059 k = 0.4821 0.2784 0.4738 ( 10558 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3145 -11.3145 -11.3145 -11.3145 -11.0571 -11.0571 -11.0571 -11.0571 -10.9760 -10.9760 -10.9760 -10.9760 -10.7760 -10.7760 -10.7760 -10.7760 -10.5334 -10.5334 -10.5334 -10.5334 -10.4914 -10.4914 -10.4914 -10.4914 2.2179 2.2179 2.2179 2.2179 3.0927 3.0927 3.0927 3.0927 3.5995 3.5995 3.5995 3.5995 3.6694 3.6694 3.6694 3.6694 4.0050 4.0050 4.0050 4.0050 k = 0.5000 0.2887 0.4738 ( 10568 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3145 -11.3145 -11.3145 -11.3145 -11.0571 -11.0571 -11.0571 -11.0571 -10.9761 -10.9761 -10.9761 -10.9761 -10.7760 -10.7760 -10.7760 -10.7760 -10.5334 -10.5334 -10.5334 -10.5334 -10.4914 -10.4914 -10.4914 -10.4914 2.2227 2.2227 2.2227 2.2227 3.0878 3.0878 3.0878 3.0878 3.5984 3.5984 3.5984 3.5984 3.6697 3.6697 3.6697 3.6697 4.0047 4.0047 4.0047 4.0047 k = 0.5000 0.2887 0.4738 ( 10568 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3145 -11.3145 -11.3145 -11.3145 -11.0571 -11.0571 -11.0571 -11.0571 -10.9761 -10.9761 -10.9761 -10.9761 -10.7760 -10.7760 -10.7760 -10.7760 -10.5334 -10.5334 -10.5334 -10.5334 -10.4914 -10.4914 -10.4914 -10.4914 2.2227 2.2227 2.2227 2.2227 3.0878 3.0878 3.0878 3.0878 3.5984 3.5984 3.5984 3.5984 3.6697 3.6697 3.6697 3.6697 4.0047 4.0047 4.0047 4.0047 k = 0.4896 0.3067 0.4738 ( 10560 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3146 -11.3146 -11.3144 -11.3144 -11.0576 -11.0576 -11.0567 -11.0567 -10.9770 -10.9770 -10.9751 -10.9751 -10.7763 -10.7763 -10.7756 -10.7756 -10.5336 -10.5336 -10.5332 -10.5332 -10.4916 -10.4916 -10.4912 -10.4912 2.2237 2.2237 2.2239 2.2239 3.0880 3.0880 3.0883 3.0883 3.5874 3.5874 3.5949 3.5949 3.6684 3.6684 3.6832 3.6832 4.0018 4.0018 4.0093 4.0093 k = 0.4792 0.3248 0.4738 ( 10570 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3147 -11.3147 -11.3143 -11.3143 -11.0580 -11.0580 -11.0563 -11.0563 -10.9780 -10.9780 -10.9742 -10.9742 -10.7767 -10.7767 -10.7752 -10.7752 -10.5338 -10.5338 -10.5330 -10.5330 -10.4917 -10.4917 -10.4911 -10.4911 2.2267 2.2267 2.2271 2.2271 3.0890 3.0890 3.0896 3.0896 3.5687 3.5687 3.5782 3.5782 3.6781 3.6781 3.7021 3.7021 4.0004 4.0004 4.0155 4.0155 k = 0.4688 0.3428 0.4738 ( 10574 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3148 -11.3148 -11.3142 -11.3142 -11.0584 -11.0584 -11.0559 -11.0559 -10.9790 -10.9790 -10.9733 -10.9733 -10.7770 -10.7770 -10.7748 -10.7748 -10.5340 -10.5340 -10.5327 -10.5327 -10.4919 -10.4919 -10.4909 -10.4909 2.2318 2.2318 2.2324 2.2324 3.0906 3.0906 3.0915 3.0915 3.5465 3.5465 3.5555 3.5555 3.6916 3.6916 3.7221 3.7221 4.0007 4.0007 4.0231 4.0231 k = 0.4583 0.3608 0.4738 ( 10574 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3149 -11.3149 -11.3141 -11.3141 -11.0589 -11.0589 -11.0555 -11.0555 -10.9799 -10.9799 -10.9724 -10.9724 -10.7774 -10.7774 -10.7744 -10.7744 -10.5342 -10.5342 -10.5325 -10.5325 -10.4921 -10.4921 -10.4908 -10.4908 2.2388 2.2388 2.2397 2.2397 3.0928 3.0928 3.0940 3.0940 3.5224 3.5224 3.5302 3.5302 3.7054 3.7054 3.7419 3.7419 4.0025 4.0025 4.0320 4.0320 k = 0.4479 0.3789 0.4738 ( 10578 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3150 -11.3150 -11.3140 -11.3140 -11.0593 -11.0593 -11.0551 -11.0551 -10.9809 -10.9809 -10.9716 -10.9716 -10.7777 -10.7777 -10.7740 -10.7740 -10.5343 -10.5343 -10.5323 -10.5323 -10.4923 -10.4923 -10.4907 -10.4907 2.2477 2.2477 2.2488 2.2488 3.0956 3.0956 3.0971 3.0971 3.4970 3.4970 3.5037 3.5037 3.7183 3.7183 3.7605 3.7605 4.0058 4.0058 4.0417 4.0417 k = 0.4375 0.3969 0.4738 ( 10574 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3151 -11.3151 -11.3139 -11.3139 -11.0596 -11.0596 -11.0548 -11.0548 -10.9817 -10.9817 -10.9708 -10.9708 -10.7779 -10.7779 -10.7736 -10.7736 -10.5344 -10.5344 -10.5320 -10.5320 -10.4925 -10.4925 -10.4906 -10.4906 2.2583 2.2583 2.2597 2.2597 3.0988 3.0988 3.1007 3.1007 3.4709 3.4709 3.4766 3.4766 3.7300 3.7300 3.7777 3.7777 4.0104 4.0104 4.0519 4.0519 k = 0.4271 0.4150 0.4738 ( 10574 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3152 -11.3152 -11.3138 -11.3138 -11.0600 -11.0600 -11.0545 -11.0545 -10.9825 -10.9825 -10.9701 -10.9701 -10.7782 -10.7782 -10.7732 -10.7732 -10.5346 -10.5346 -10.5318 -10.5318 -10.4927 -10.4927 -10.4905 -10.4905 2.2704 2.2704 2.2720 2.2720 3.1022 3.1022 3.1046 3.1046 3.4444 3.4444 3.4493 3.4493 3.7403 3.7403 3.7932 3.7932 4.0161 4.0161 4.0618 4.0618 k = 0.4167 0.4330 0.4738 ( 10578 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3153 -11.3153 -11.3137 -11.3137 -11.0603 -11.0603 -11.0542 -11.0542 -10.9833 -10.9833 -10.9695 -10.9695 -10.7784 -10.7784 -10.7729 -10.7729 -10.5347 -10.5347 -10.5316 -10.5316 -10.4929 -10.4929 -10.4904 -10.4904 2.2838 2.2838 2.2857 2.2857 3.1056 3.1056 3.1086 3.1086 3.4180 3.4180 3.4223 3.4223 3.7492 3.7492 3.8069 3.8069 4.0227 4.0227 4.0709 4.0709 k = 0.4062 0.4511 0.4738 ( 10578 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3154 -11.3154 -11.3137 -11.3137 -11.0606 -11.0606 -11.0539 -11.0539 -10.9840 -10.9840 -10.9690 -10.9690 -10.7785 -10.7785 -10.7726 -10.7726 -10.5348 -10.5348 -10.5314 -10.5314 -10.4930 -10.4930 -10.4903 -10.4903 2.2981 2.2981 2.3003 2.3003 3.1089 3.1089 3.1124 3.1124 3.3921 3.3921 3.3960 3.3960 3.7568 3.7568 3.8187 3.8187 4.0298 4.0298 4.0787 4.0787 k = 0.3958 0.4691 0.4738 ( 10578 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3155 -11.3155 -11.3136 -11.3136 -11.0609 -11.0609 -11.0537 -11.0537 -10.9846 -10.9846 -10.9685 -10.9685 -10.7787 -10.7787 -10.7723 -10.7723 -10.5349 -10.5349 -10.5312 -10.5312 -10.4932 -10.4932 -10.4902 -10.4902 2.3130 2.3130 2.3154 2.3154 3.1115 3.1115 3.1157 3.1157 3.3674 3.3674 3.3711 3.3711 3.7631 3.7631 3.8287 3.8287 4.0369 4.0369 4.0848 4.0848 k = 0.3854 0.4871 0.4738 ( 10574 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3156 -11.3156 -11.3136 -11.3136 -11.0611 -11.0611 -11.0535 -11.0535 -10.9851 -10.9851 -10.9681 -10.9681 -10.7788 -10.7788 -10.7721 -10.7721 -10.5349 -10.5349 -10.5311 -10.5311 -10.4933 -10.4933 -10.4902 -10.4902 2.3279 2.3279 2.3306 2.3306 3.1132 3.1132 3.1182 3.1182 3.3447 3.3447 3.3485 3.3485 3.7682 3.7682 3.8370 3.8370 4.0438 4.0438 4.0894 4.0894 k = 0.3750 0.5052 0.4738 ( 10572 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3156 -11.3156 -11.3136 -11.3136 -11.0613 -11.0613 -11.0533 -11.0533 -10.9856 -10.9856 -10.9678 -10.9678 -10.7789 -10.7789 -10.7719 -10.7719 -10.5350 -10.5350 -10.5309 -10.5309 -10.4934 -10.4934 -10.4901 -10.4901 2.3421 2.3421 2.3451 2.3451 3.1137 3.1137 3.1194 3.1194 3.3249 3.3249 3.3289 3.3289 3.7723 3.7723 3.8436 3.8436 4.0499 4.0499 4.0927 4.0927 k = 0.3646 0.5232 0.4738 ( 10576 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3157 -11.3157 -11.3135 -11.3135 -11.0615 -11.0615 -11.0532 -11.0532 -10.9859 -10.9859 -10.9675 -10.9675 -10.7789 -10.7789 -10.7717 -10.7717 -10.5350 -10.5350 -10.5308 -10.5308 -10.4935 -10.4935 -10.4901 -10.4901 2.3549 2.3549 2.3581 2.3581 3.1126 3.1126 3.1192 3.1192 3.3091 3.3091 3.3134 3.3134 3.7754 3.7754 3.8486 3.8486 4.0551 4.0551 4.0949 4.0949 k = 0.3542 0.5413 0.4738 ( 10588 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3157 -11.3157 -11.3135 -11.3135 -11.0616 -11.0616 -11.0531 -11.0531 -10.9862 -10.9862 -10.9673 -10.9673 -10.7790 -10.7790 -10.7716 -10.7716 -10.5350 -10.5350 -10.5307 -10.5307 -10.4936 -10.4936 -10.4901 -10.4901 2.3654 2.3654 2.3688 2.3688 3.1104 3.1104 3.1176 3.1176 3.2979 3.2979 3.3024 3.3024 3.7775 3.7775 3.8521 3.8521 4.0589 4.0589 4.0964 4.0964 k = 0.3438 0.5593 0.4738 ( 10584 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3157 -11.3157 -11.3135 -11.3135 -11.0616 -11.0616 -11.0531 -11.0531 -10.9863 -10.9863 -10.9672 -10.9672 -10.7790 -10.7790 -10.7715 -10.7715 -10.5351 -10.5351 -10.5307 -10.5307 -10.4937 -10.4937 -10.4901 -10.4901 2.3725 2.3725 2.3760 2.3760 3.1079 3.1079 3.1155 3.1155 3.2915 3.2915 3.2962 3.2962 3.7788 3.7788 3.8542 3.8542 4.0612 4.0612 4.0972 4.0972 k = 0.3333 0.5774 0.4738 ( 10584 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3157 -11.3157 -11.3135 -11.3135 -11.0617 -11.0617 -11.0531 -11.0531 -10.9864 -10.9864 -10.9672 -10.9672 -10.7790 -10.7790 -10.7715 -10.7715 -10.5351 -10.5351 -10.5307 -10.5307 -10.4937 -10.4937 -10.4901 -10.4901 2.3750 2.3750 2.3786 2.3786 3.1067 3.1067 3.1144 3.1144 3.2895 3.2895 3.2942 3.2942 3.7792 3.7792 3.8549 3.8549 4.0620 4.0620 4.0975 4.0975 k = 0.3333 0.5774 0.4738 ( 10584 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3157 -11.3157 -11.3135 -11.3135 -11.0617 -11.0617 -11.0531 -11.0531 -10.9864 -10.9864 -10.9672 -10.9672 -10.7790 -10.7790 -10.7715 -10.7715 -10.5351 -10.5351 -10.5307 -10.5307 -10.4937 -10.4937 -10.4901 -10.4901 2.3750 2.3750 2.3786 2.3786 3.1067 3.1067 3.1144 3.1144 3.2895 3.2895 3.2942 3.2942 3.7792 3.7792 3.8549 3.8549 4.0620 4.0620 4.0975 4.0975 k = 0.3229 0.5593 0.4738 ( 10588 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3157 -11.3157 -11.3135 -11.3135 -11.0616 -11.0616 -11.0531 -11.0531 -10.9863 -10.9863 -10.9672 -10.9672 -10.7790 -10.7790 -10.7715 -10.7715 -10.5351 -10.5351 -10.5307 -10.5307 -10.4937 -10.4937 -10.4901 -10.4901 2.3722 2.3722 2.3757 2.3757 3.1085 3.1085 3.1161 3.1161 3.2912 3.2912 3.2959 3.2959 3.7788 3.7788 3.8542 3.8542 4.0613 4.0613 4.0972 4.0972 k = 0.3125 0.5413 0.4738 ( 10586 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3157 -11.3157 -11.3135 -11.3135 -11.0616 -11.0616 -11.0531 -11.0531 -10.9862 -10.9862 -10.9673 -10.9673 -10.7790 -10.7790 -10.7716 -10.7716 -10.5350 -10.5350 -10.5307 -10.5307 -10.4936 -10.4936 -10.4901 -10.4901 2.3631 2.3631 2.3665 2.3665 3.1147 3.1147 3.1220 3.1220 3.2958 3.2958 3.3004 3.3004 3.7776 3.7776 3.8522 3.8522 4.0593 4.0593 4.0964 4.0964 k = 0.3021 0.5232 0.4738 ( 10590 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3157 -11.3157 -11.3135 -11.3135 -11.0615 -11.0615 -11.0532 -11.0532 -10.9859 -10.9859 -10.9675 -10.9675 -10.7790 -10.7790 -10.7717 -10.7717 -10.5350 -10.5350 -10.5308 -10.5308 -10.4936 -10.4936 -10.4901 -10.4901 2.3476 2.3476 2.3507 2.3507 3.1265 3.1265 3.1333 3.1333 3.3025 3.3025 3.3072 3.3072 3.7758 3.7758 3.8490 3.8490 4.0563 4.0563 4.0951 4.0951 k = 0.2917 0.5052 0.4738 ( 10580 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3156 -11.3156 -11.3136 -11.3136 -11.0613 -11.0613 -11.0533 -11.0533 -10.9856 -10.9856 -10.9676 -10.9676 -10.7790 -10.7790 -10.7719 -10.7719 -10.5350 -10.5350 -10.5309 -10.5309 -10.4935 -10.4935 -10.4901 -10.4901 2.3258 2.3258 2.3286 2.3286 3.1441 3.1441 3.1504 3.1504 3.3109 3.3109 3.3157 3.3157 3.7733 3.7733 3.8448 3.8448 4.0528 4.0528 4.0932 4.0932 k = 0.2812 0.4871 0.4738 ( 10568 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3156 -11.3156 -11.3136 -11.3136 -11.0611 -11.0611 -11.0534 -11.0534 -10.9852 -10.9852 -10.9679 -10.9679 -10.7789 -10.7789 -10.7721 -10.7721 -10.5350 -10.5350 -10.5311 -10.5311 -10.4933 -10.4933 -10.4902 -10.4902 2.2981 2.2981 2.3006 2.3006 3.1672 3.1672 3.1730 3.1730 3.3206 3.3206 3.3256 3.3256 3.7702 3.7702 3.8396 3.8396 4.0492 4.0492 4.0909 4.0909 k = 0.2708 0.4691 0.4738 ( 10572 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3155 -11.3155 -11.3136 -11.3136 -11.0609 -11.0609 -11.0535 -11.0535 -10.9847 -10.9847 -10.9681 -10.9681 -10.7789 -10.7789 -10.7724 -10.7724 -10.5349 -10.5349 -10.5312 -10.5312 -10.4932 -10.4932 -10.4902 -10.4902 2.2655 2.2655 2.2675 2.2675 3.1952 3.1952 3.2005 3.2005 3.3314 3.3314 3.3368 3.3368 3.7667 3.7667 3.8337 3.8337 4.0458 4.0458 4.0881 4.0882 k = 0.2604 0.4511 0.4738 ( 10580 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3154 -11.3154 -11.3136 -11.3136 -11.0607 -11.0607 -11.0537 -11.0537 -10.9841 -10.9841 -10.9684 -10.9684 -10.7789 -10.7789 -10.7727 -10.7727 -10.5349 -10.5349 -10.5314 -10.5314 -10.4931 -10.4931 -10.4902 -10.4902 2.2287 2.2287 2.2305 2.2305 3.2269 3.2269 3.2319 3.2319 3.3432 3.3432 3.3494 3.3494 3.7629 3.7629 3.8274 3.8274 4.0427 4.0427 4.0852 4.0852 k = 0.2500 0.4330 0.4738 ( 10582 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3153 -11.3153 -11.3136 -11.3136 -11.0604 -11.0604 -11.0538 -11.0538 -10.9835 -10.9835 -10.9686 -10.9686 -10.7790 -10.7790 -10.7731 -10.7731 -10.5348 -10.5348 -10.5316 -10.5316 -10.4929 -10.4929 -10.4903 -10.4903 2.1888 2.1888 2.1902 2.1902 3.2608 3.2608 3.2658 3.2658 3.3564 3.3564 3.3637 3.3637 3.7591 3.7591 3.8211 3.8211 4.0401 4.0401 4.0821 4.0821 k = 0.2396 0.4150 0.4738 ( 10588 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3153 -11.3153 -11.3137 -11.3137 -11.0601 -11.0601 -11.0539 -11.0539 -10.9828 -10.9828 -10.9689 -10.9689 -10.7790 -10.7790 -10.7734 -10.7734 -10.5348 -10.5348 -10.5318 -10.5318 -10.4927 -10.4927 -10.4903 -10.4903 2.1465 2.1465 2.1477 2.1477 3.2948 3.2948 3.3002 3.3002 3.3719 3.3719 3.3808 3.3808 3.7555 3.7555 3.8152 3.8152 4.0380 4.0380 4.0792 4.0792 k = 0.2292 0.3969 0.4738 ( 10584 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3152 -11.3152 -11.3137 -11.3137 -11.0598 -11.0598 -11.0541 -11.0541 -10.9821 -10.9821 -10.9692 -10.9692 -10.7790 -10.7790 -10.7739 -10.7739 -10.5348 -10.5348 -10.5321 -10.5321 -10.4926 -10.4926 -10.4903 -10.4903 2.1027 2.1027 2.1037 2.1037 3.3259 3.3259 3.3317 3.3317 3.3914 3.3914 3.4023 3.4023 3.7525 3.7525 3.8102 3.8102 4.0365 4.0365 4.0764 4.0764 k = 0.2188 0.3789 0.4738 ( 10588 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3151 -11.3151 -11.3137 -11.3137 -11.0595 -11.0595 -11.0542 -11.0542 -10.9813 -10.9813 -10.9695 -10.9695 -10.7791 -10.7791 -10.7743 -10.7743 -10.5347 -10.5347 -10.5323 -10.5323 -10.4924 -10.4924 -10.4904 -10.4904 2.0580 2.0580 2.0588 2.0588 3.3515 3.3515 3.3571 3.3571 3.4172 3.4172 3.4294 3.4294 3.7509 3.7509 3.8067 3.8067 4.0354 4.0354 4.0739 4.0739 k = 0.2083 0.3608 0.4738 ( 10596 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3150 -11.3150 -11.3137 -11.3137 -11.0591 -11.0591 -11.0544 -11.0544 -10.9805 -10.9805 -10.9698 -10.9698 -10.7791 -10.7791 -10.7748 -10.7748 -10.5347 -10.5347 -10.5325 -10.5325 -10.4922 -10.4922 -10.4904 -10.4904 2.0129 2.0129 2.0136 2.0136 3.3716 3.3716 3.3762 3.3762 3.4478 3.4478 3.4606 3.4606 3.7513 3.7513 3.8055 3.8055 4.0349 4.0349 4.0718 4.0718 k = 0.1979 0.3428 0.4738 ( 10584 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3148 -11.3148 -11.3137 -11.3137 -11.0588 -11.0588 -11.0545 -11.0545 -10.9797 -10.9797 -10.9700 -10.9700 -10.7792 -10.7792 -10.7753 -10.7753 -10.5347 -10.5347 -10.5327 -10.5327 -10.4920 -10.4920 -10.4905 -10.4905 1.9681 1.9681 1.9686 1.9686 3.3880 3.3880 3.3915 3.3915 3.4791 3.4791 3.4921 3.4921 3.7549 3.7549 3.8075 3.8075 4.0349 4.0349 4.0701 4.0701 k = 0.1875 0.3248 0.4738 ( 10576 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3147 -11.3147 -11.3137 -11.3137 -11.0584 -11.0584 -11.0546 -11.0546 -10.9788 -10.9788 -10.9703 -10.9703 -10.7793 -10.7793 -10.7758 -10.7758 -10.5346 -10.5346 -10.5329 -10.5329 -10.4919 -10.4919 -10.4905 -10.4905 1.9238 1.9238 1.9242 1.9242 3.4023 3.4023 3.4049 3.4049 3.5076 3.5076 3.5205 3.5205 3.7631 3.7631 3.8137 3.8137 4.0353 4.0353 4.0688 4.0688 k = 0.1771 0.3067 0.4738 ( 10566 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3146 -11.3146 -11.3138 -11.3138 -11.0581 -11.0581 -11.0547 -11.0547 -10.9780 -10.9780 -10.9705 -10.9705 -10.7794 -10.7794 -10.7763 -10.7763 -10.5346 -10.5346 -10.5331 -10.5331 -10.4917 -10.4917 -10.4905 -10.4905 1.8805 1.8805 1.8808 1.8808 3.4154 3.4154 3.4173 3.4173 3.5309 3.5309 3.5431 3.5431 3.7768 3.7768 3.8247 3.8247 4.0363 4.0363 4.0679 4.0679 k = 0.1667 0.2887 0.4738 ( 10566 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3145 -11.3145 -11.3138 -11.3138 -11.0577 -11.0577 -11.0548 -11.0548 -10.9772 -10.9772 -10.9706 -10.9706 -10.7795 -10.7795 -10.7768 -10.7768 -10.5346 -10.5346 -10.5333 -10.5333 -10.4916 -10.4916 -10.4906 -10.4906 1.8385 1.8385 1.8387 1.8387 3.4275 3.4275 3.4290 3.4290 3.5482 3.5482 3.5588 3.5588 3.7962 3.7962 3.8404 3.8404 4.0377 4.0377 4.0674 4.0674 k = 0.1562 0.2706 0.4738 ( 10558 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3144 -11.3144 -11.3137 -11.3137 -11.0574 -11.0574 -11.0549 -11.0549 -10.9764 -10.9764 -10.9708 -10.9708 -10.7797 -10.7797 -10.7773 -10.7773 -10.5345 -10.5345 -10.5335 -10.5335 -10.4915 -10.4915 -10.4906 -10.4906 1.7979 1.7979 1.7981 1.7981 3.4390 3.4390 3.4401 3.4401 3.5596 3.5596 3.5680 3.5680 3.8201 3.8201 3.8602 3.8602 4.0395 4.0395 4.0673 4.0673 k = 0.1458 0.2526 0.4738 ( 10550 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3143 -11.3143 -11.3137 -11.3137 -11.0571 -11.0571 -11.0550 -11.0550 -10.9756 -10.9756 -10.9709 -10.9709 -10.7798 -10.7798 -10.7778 -10.7778 -10.5345 -10.5345 -10.5337 -10.5337 -10.4914 -10.4914 -10.4907 -10.4907 1.7591 1.7591 1.7593 1.7593 3.4500 3.4500 3.4508 3.4508 3.5658 3.5658 3.5722 3.5722 3.8465 3.8465 3.8824 3.8824 4.0418 4.0418 4.0676 4.0676 k = 0.1354 0.2345 0.4738 ( 10542 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3142 -11.3142 -11.3137 -11.3137 -11.0568 -11.0568 -11.0550 -11.0550 -10.9749 -10.9749 -10.9710 -10.9710 -10.7800 -10.7800 -10.7783 -10.7783 -10.5345 -10.5345 -10.5338 -10.5338 -10.4913 -10.4913 -10.4907 -10.4907 1.7223 1.7223 1.7224 1.7224 3.4604 3.4604 3.4610 3.4610 3.5682 3.5682 3.5728 3.5728 3.8736 3.8736 3.9055 3.9055 4.0445 4.0445 4.0682 4.0682 k = 0.1250 0.2165 0.4738 ( 10522 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3141 -11.3141 -11.3137 -11.3137 -11.0565 -11.0565 -11.0551 -11.0551 -10.9742 -10.9742 -10.9710 -10.9710 -10.7801 -10.7801 -10.7788 -10.7788 -10.5345 -10.5345 -10.5340 -10.5340 -10.4912 -10.4912 -10.4907 -10.4907 1.6876 1.6876 1.6877 1.6877 3.4703 3.4703 3.4707 3.4707 3.5679 3.5679 3.5711 3.5711 3.9002 3.9002 3.9282 3.9282 4.0476 4.0476 4.0691 4.0691 k = 0.1146 0.1985 0.4738 ( 10512 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3140 -11.3140 -11.3137 -11.3137 -11.0562 -11.0562 -11.0551 -11.0551 -10.9736 -10.9736 -10.9711 -10.9711 -10.7802 -10.7802 -10.7792 -10.7792 -10.5345 -10.5345 -10.5341 -10.5341 -10.4911 -10.4911 -10.4908 -10.4908 1.6552 1.6552 1.6553 1.6553 3.4797 3.4797 3.4799 3.4799 3.5658 3.5658 3.5679 3.5679 3.9252 3.9252 3.9496 3.9496 4.0510 4.0510 4.0701 4.0701 k = 0.1042 0.1804 0.4738 ( 10512 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3139 -11.3139 -11.3137 -11.3137 -11.0560 -11.0560 -11.0551 -11.0551 -10.9730 -10.9730 -10.9711 -10.9711 -10.7804 -10.7804 -10.7796 -10.7796 -10.5345 -10.5345 -10.5342 -10.5342 -10.4911 -10.4911 -10.4908 -10.4908 1.6252 1.6252 1.6253 1.6253 3.4884 3.4884 3.4885 3.4885 3.5626 3.5626 3.5640 3.5640 3.9482 3.9482 3.9692 3.9692 4.0547 4.0547 4.0714 4.0714 k = 0.0938 0.1624 0.4738 ( 10500 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3138 -11.3138 -11.3136 -11.3136 -11.0558 -11.0558 -11.0551 -11.0551 -10.9725 -10.9725 -10.9710 -10.9710 -10.7806 -10.7806 -10.7799 -10.7799 -10.5345 -10.5345 -10.5343 -10.5343 -10.4910 -10.4910 -10.4908 -10.4908 1.5978 1.5978 1.5978 1.5978 3.4965 3.4965 3.4966 3.4966 3.5588 3.5588 3.5596 3.5596 3.9690 3.9690 3.9867 3.9867 4.0585 4.0585 4.0727 4.0727 k = 0.0833 0.1443 0.4738 ( 10510 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3137 -11.3137 -11.3136 -11.3136 -11.0556 -11.0556 -11.0551 -11.0551 -10.9720 -10.9720 -10.9710 -10.9710 -10.7807 -10.7807 -10.7803 -10.7803 -10.5345 -10.5345 -10.5343 -10.5343 -10.4910 -10.4910 -10.4909 -10.4909 1.5730 1.5730 1.5730 1.5730 3.5039 3.5039 3.5039 3.5039 3.5548 3.5548 3.5553 3.5553 3.9876 3.9876 4.0020 4.0020 4.0624 4.0624 4.0740 4.0740 k = 0.0729 0.1263 0.4738 ( 10514 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3137 -11.3137 -11.3136 -11.3136 -11.0554 -11.0554 -11.0551 -11.0551 -10.9716 -10.9716 -10.9709 -10.9709 -10.7809 -10.7809 -10.7806 -10.7806 -10.5345 -10.5345 -10.5344 -10.5344 -10.4910 -10.4910 -10.4909 -10.4909 1.5509 1.5509 1.5509 1.5509 3.5105 3.5105 3.5106 3.5106 3.5508 3.5508 3.5511 3.5511 4.0041 4.0041 4.0154 4.0154 4.0662 4.0662 4.0753 4.0753 k = 0.0625 0.1083 0.4738 ( 10514 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3136 -11.3136 -11.3136 -11.3136 -11.0553 -11.0553 -11.0551 -11.0551 -10.9713 -10.9713 -10.9708 -10.9708 -10.7810 -10.7810 -10.7808 -10.7808 -10.5345 -10.5345 -10.5344 -10.5344 -10.4910 -10.4910 -10.4909 -10.4909 1.5316 1.5316 1.5316 1.5316 3.5163 3.5163 3.5164 3.5164 3.5472 3.5472 3.5473 3.5473 4.0185 4.0185 4.0269 4.0269 4.0697 4.0697 4.0765 4.0765 k = 0.0521 0.0902 0.4738 ( 10528 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3136 -11.3136 -11.3136 -11.3136 -11.0552 -11.0552 -11.0551 -11.0551 -10.9710 -10.9710 -10.9708 -10.9708 -10.7811 -10.7811 -10.7810 -10.7810 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4909 -10.4909 1.5152 1.5152 1.5152 1.5152 3.5212 3.5212 3.5213 3.5213 3.5440 3.5440 3.5440 3.5440 4.0310 4.0310 4.0368 4.0368 4.0727 4.0727 4.0774 4.0774 k = 0.0417 0.0722 0.4738 ( 10518 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3136 -11.3136 -11.3135 -11.3135 -11.0551 -11.0551 -11.0550 -11.0550 -10.9708 -10.9708 -10.9707 -10.9707 -10.7812 -10.7812 -10.7812 -10.7812 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4909 -10.4909 1.5017 1.5017 1.5017 1.5017 3.5251 3.5251 3.5252 3.5252 3.5415 3.5415 3.5415 3.5415 4.0416 4.0416 4.0452 4.0452 4.0752 4.0752 4.0781 4.0781 k = 0.0312 0.0541 0.4738 ( 10506 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9707 -10.9707 -10.9706 -10.9706 -10.7813 -10.7813 -10.7813 -10.7813 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4910 -10.4909 1.4911 1.4911 1.4911 1.4911 3.5278 3.5278 3.5278 3.5278 3.5398 3.5398 3.5398 3.5398 4.0503 4.0503 4.0521 4.0521 4.0770 4.0770 4.0785 4.0785 k = 0.0208 0.0361 0.4738 ( 10508 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9705 -10.9705 -10.9705 -10.9705 -10.7814 -10.7814 -10.7814 -10.7814 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4910 -10.4910 1.4836 1.4836 1.4836 1.4836 3.5292 3.5292 3.5292 3.5292 3.5391 3.5391 3.5391 3.5391 4.0569 4.0569 4.0576 4.0576 4.0781 4.0781 4.0786 4.0786 k = 0.0104 0.0180 0.4738 ( 10516 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9705 -10.9705 -10.9705 -10.9705 -10.7814 -10.7814 -10.7814 -10.7814 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4910 -10.4910 1.4790 1.4790 1.4790 1.4790 3.5297 3.5297 3.5297 3.5297 3.5390 3.5390 3.5390 3.5390 4.0611 4.0611 4.0612 4.0612 4.0785 4.0785 4.0786 4.0786 k = 0.0000 0.0000 0.4738 ( 10542 PWs) bands (ev): -27.5914 -27.5914 -27.5914 -27.5914 -27.0582 -27.0582 -27.0582 -27.0582 -11.3135 -11.3135 -11.3135 -11.3135 -11.0550 -11.0550 -11.0550 -11.0550 -10.9705 -10.9705 -10.9705 -10.9705 -10.7815 -10.7815 -10.7815 -10.7815 -10.5345 -10.5345 -10.5345 -10.5345 -10.4910 -10.4910 -10.4910 -10.4910 1.4775 1.4775 1.4775 1.4775 3.5298 3.5298 3.5298 3.5298 3.5391 3.5391 3.5391 3.5391 4.0626 4.0626 4.0626 4.0626 4.0785 4.0785 4.0785 4.0785 k = 0.5000 0.2887 0.4738 ( 10568 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3145 -11.3145 -11.3145 -11.3145 -11.0571 -11.0571 -11.0571 -11.0571 -10.9761 -10.9761 -10.9761 -10.9761 -10.7760 -10.7760 -10.7760 -10.7760 -10.5334 -10.5334 -10.5334 -10.5334 -10.4914 -10.4914 -10.4914 -10.4914 2.2227 2.2227 2.2227 2.2227 3.0878 3.0878 3.0878 3.0878 3.5984 3.5984 3.5984 3.5984 3.6697 3.6697 3.6697 3.6697 4.0047 4.0047 4.0047 4.0047 k = 0.5000 0.2887 0.4532 ( 10568 PWs) bands (ev): -27.5931 -27.5931 -27.5894 -27.5894 -27.0583 -27.0583 -27.0582 -27.0582 -11.3256 -11.3256 -11.3041 -11.3041 -11.0617 -11.0617 -11.0518 -11.0518 -10.9788 -10.9788 -10.9733 -10.9733 -10.7763 -10.7763 -10.7756 -10.7756 -10.5334 -10.5334 -10.5333 -10.5333 -10.4915 -10.4915 -10.4913 -10.4913 2.1968 2.1968 2.2443 2.2443 3.0865 3.0865 3.0928 3.0928 3.5666 3.5666 3.6233 3.6233 3.6551 3.6551 3.6911 3.6911 4.0032 4.0032 4.0067 4.0067 k = 0.5000 0.2887 0.4326 ( 10566 PWs) bands (ev): -27.5950 -27.5950 -27.5876 -27.5876 -27.0583 -27.0583 -27.0582 -27.0582 -11.3373 -11.3373 -11.2946 -11.2946 -11.0655 -11.0655 -11.0456 -11.0456 -10.9815 -10.9815 -10.9706 -10.9706 -10.7765 -10.7765 -10.7753 -10.7753 -10.5334 -10.5334 -10.5332 -10.5332 -10.4916 -10.4916 -10.4912 -10.4912 2.1673 2.1673 2.2608 2.2608 3.0893 3.0893 3.1007 3.1007 3.5336 3.5336 3.6175 3.6175 3.6706 3.6706 3.7141 3.7141 4.0021 4.0021 4.0090 4.0090 k = 0.5000 0.2887 0.4120 ( 10570 PWs) bands (ev): -27.5968 -27.5968 -27.5857 -27.5857 -27.0583 -27.0583 -27.0582 -27.0582 -11.3495 -11.3495 -11.2859 -11.2859 -11.0686 -11.0686 -11.0386 -11.0386 -10.9842 -10.9842 -10.9679 -10.9679 -10.7767 -10.7767 -10.7749 -10.7749 -10.5334 -10.5334 -10.5330 -10.5330 -10.4917 -10.4917 -10.4911 -10.4911 2.1350 2.1350 2.2720 2.2720 3.0968 3.0968 3.1108 3.1108 3.5002 3.5002 3.5988 3.5988 3.6981 3.6981 3.7382 3.7382 4.0018 4.0018 4.0115 4.0115 k = 0.5000 0.2887 0.3914 ( 10576 PWs) bands (ev): -27.5986 -27.5986 -27.5839 -27.5839 -27.0583 -27.0583 -27.0582 -27.0582 -11.3620 -11.3620 -11.2781 -11.2781 -11.0711 -11.0711 -11.0308 -11.0308 -10.9868 -10.9868 -10.9652 -10.9652 -10.7769 -10.7769 -10.7745 -10.7745 -10.5333 -10.5333 -10.5327 -10.5327 -10.4919 -10.4919 -10.4910 -10.4910 2.1006 2.1006 2.2776 2.2776 3.1090 3.1090 3.1224 3.1224 3.4669 3.4669 3.5792 3.5792 3.7248 3.7248 3.7636 3.7636 4.0022 4.0022 4.0142 4.0142 k = 0.5000 0.2887 0.3708 ( 10584 PWs) bands (ev): -27.6004 -27.6004 -27.5821 -27.5821 -27.0583 -27.0583 -27.0582 -27.0582 -11.3747 -11.3747 -11.2713 -11.2713 -11.0730 -11.0730 -11.0223 -11.0223 -10.9893 -10.9893 -10.9625 -10.9625 -10.7771 -10.7771 -10.7741 -10.7741 -10.5332 -10.5332 -10.5325 -10.5325 -10.4920 -10.4920 -10.4909 -10.4909 2.0648 2.0648 2.2778 2.2778 3.1253 3.1253 3.1354 3.1354 3.4340 3.4340 3.5597 3.5597 3.7494 3.7494 3.7901 3.7901 4.0037 4.0037 4.0172 4.0172 k = 0.5000 0.2887 0.3502 ( 10580 PWs) bands (ev): -27.6021 -27.6021 -27.5804 -27.5804 -27.0584 -27.0584 -27.0582 -27.0582 -11.3875 -11.3875 -11.2654 -11.2654 -11.0745 -11.0745 -11.0132 -11.0132 -10.9918 -10.9918 -10.9599 -10.9599 -10.7773 -10.7773 -10.7736 -10.7736 -10.5330 -10.5330 -10.5322 -10.5322 -10.4921 -10.4921 -10.4909 -10.4909 2.0283 2.0283 2.2730 2.2730 3.1430 3.1430 3.1515 3.1515 3.4019 3.4019 3.5409 3.5409 3.7714 3.7714 3.8172 3.8172 4.0064 4.0064 4.0205 4.0205 k = 0.5000 0.2887 0.3296 ( 10592 PWs) bands (ev): -27.6038 -27.6038 -27.5787 -27.5787 -27.0584 -27.0584 -27.0582 -27.0582 -11.4002 -11.4002 -11.2604 -11.2604 -11.0756 -11.0756 -11.0037 -11.0037 -10.9942 -10.9942 -10.9574 -10.9574 -10.7774 -10.7774 -10.7732 -10.7732 -10.5328 -10.5328 -10.5318 -10.5318 -10.4923 -10.4923 -10.4908 -10.4908 1.9917 1.9917 2.2640 2.2640 3.1575 3.1575 3.1741 3.1741 3.3710 3.3710 3.5228 3.5228 3.7909 3.7909 3.8443 3.8443 4.0102 4.0102 4.0244 4.0244 k = 0.5000 0.2887 0.3090 ( 10596 PWs) bands (ev): -27.6054 -27.6054 -27.5771 -27.5771 -27.0584 -27.0584 -27.0582 -27.0582 -11.4127 -11.4127 -11.2562 -11.2562 -11.0763 -11.0763 -10.9970 -10.9970 -10.9932 -10.9932 -10.9549 -10.9549 -10.7775 -10.7775 -10.7727 -10.7727 -10.5325 -10.5325 -10.5315 -10.5315 -10.4924 -10.4924 -10.4907 -10.4907 1.9553 1.9553 2.2515 2.2515 3.1702 3.1702 3.2000 3.2000 3.3423 3.3423 3.5054 3.5054 3.8077 3.8077 3.8709 3.8709 4.0145 4.0145 4.0295 4.0295 k = 0.5000 0.2887 0.2884 ( 10578 PWs) bands (ev): -27.6069 -27.6069 -27.5755 -27.5755 -27.0584 -27.0584 -27.0582 -27.0582 -11.4248 -11.4248 -11.2526 -11.2526 -11.0767 -11.0767 -10.9989 -10.9989 -10.9834 -10.9834 -10.9525 -10.9525 -10.7776 -10.7776 -10.7722 -10.7722 -10.5322 -10.5322 -10.5311 -10.5311 -10.4925 -10.4925 -10.4907 -10.4907 1.9198 1.9198 2.2363 2.2363 3.1820 3.1820 3.2249 3.2249 3.3183 3.3183 3.4889 3.4889 3.8220 3.8220 3.8964 3.8964 4.0186 4.0186 4.0352 4.0352 k = 0.5000 0.2887 0.2678 ( 10574 PWs) bands (ev): -27.6084 -27.6084 -27.5740 -27.5740 -27.0584 -27.0584 -27.0582 -27.0582 -11.4366 -11.4366 -11.2497 -11.2497 -11.0770 -11.0770 -11.0010 -11.0010 -10.9732 -10.9732 -10.9502 -10.9502 -10.7776 -10.7776 -10.7717 -10.7717 -10.5319 -10.5319 -10.5307 -10.5307 -10.4926 -10.4926 -10.4906 -10.4906 1.8853 1.8853 2.2193 2.2193 3.1929 3.1929 3.2392 3.2392 3.3080 3.3080 3.4733 3.4733 3.8335 3.8335 3.9201 3.9201 4.0220 4.0220 4.0343 4.0343 k = 0.5000 0.2887 0.2472 ( 10574 PWs) bands (ev): -27.6098 -27.6098 -27.5726 -27.5726 -27.0585 -27.0585 -27.0582 -27.0582 -11.4478 -11.4478 -11.2473 -11.2473 -11.0770 -11.0770 -11.0030 -11.0030 -10.9632 -10.9632 -10.9480 -10.9480 -10.7777 -10.7777 -10.7712 -10.7712 -10.5316 -10.5316 -10.5302 -10.5302 -10.4928 -10.4928 -10.4906 -10.4906 1.8522 1.8522 2.2010 2.2010 3.2025 3.2025 3.2316 3.2316 3.3223 3.3223 3.4587 3.4587 3.8426 3.8426 3.9412 3.9412 4.0232 4.0232 4.0251 4.0251 k = 0.5000 0.2887 0.2266 ( 10580 PWs) bands (ev): -27.6111 -27.6111 -27.5713 -27.5713 -27.0585 -27.0585 -27.0582 -27.0582 -11.4585 -11.4585 -11.2453 -11.2453 -11.0769 -11.0769 -11.0049 -11.0049 -10.9534 -10.9534 -10.9459 -10.9459 -10.7777 -10.7777 -10.7708 -10.7708 -10.5313 -10.5313 -10.5298 -10.5298 -10.4929 -10.4929 -10.4905 -10.4905 1.8209 1.8209 2.1822 2.1822 3.2057 3.2057 3.2182 3.2182 3.3497 3.3497 3.4451 3.4451 3.8493 3.8493 3.9577 3.9577 4.0122 4.0122 4.0266 4.0266 k = 0.5000 0.2887 0.2060 ( 10550 PWs) bands (ev): -27.6123 -27.6123 -27.5701 -27.5701 -27.0585 -27.0585 -27.0582 -27.0582 -11.4685 -11.4685 -11.2437 -11.2437 -11.0768 -11.0768 -11.0066 -11.0066 -10.9449 -10.9449 -10.9431 -10.9431 -10.7778 -10.7778 -10.7703 -10.7703 -10.5309 -10.5309 -10.5294 -10.5294 -10.4930 -10.4930 -10.4905 -10.4905 1.7915 1.7915 2.1634 2.1634 3.1880 3.1880 3.2229 3.2229 3.3804 3.3804 3.4329 3.4329 3.8541 3.8541 3.9650 3.9650 4.0045 4.0045 4.0281 4.0281 k = 0.5000 0.2887 0.1854 ( 10566 PWs) bands (ev): -27.6134 -27.6134 -27.5689 -27.5689 -27.0585 -27.0585 -27.0582 -27.0582 -11.4777 -11.4777 -11.2425 -11.2425 -11.0765 -11.0765 -11.0082 -11.0082 -10.9425 -10.9425 -10.9348 -10.9348 -10.7778 -10.7778 -10.7699 -10.7699 -10.5306 -10.5306 -10.5290 -10.5290 -10.4931 -10.4931 -10.4905 -10.4905 1.7643 1.7643 2.1452 2.1452 3.1674 3.1674 3.2301 3.2301 3.4093 3.4093 3.4240 3.4240 3.8572 3.8572 3.9601 3.9601 4.0006 4.0006 4.0301 4.0301 k = 0.5000 0.2887 0.1648 ( 10570 PWs) bands (ev): -27.6144 -27.6144 -27.5679 -27.5679 -27.0586 -27.0586 -27.0582 -27.0582 -11.4861 -11.4861 -11.2416 -11.2416 -11.0762 -11.0762 -11.0096 -11.0096 -10.9409 -10.9409 -10.9266 -10.9266 -10.7779 -10.7779 -10.7695 -10.7695 -10.5303 -10.5303 -10.5287 -10.5287 -10.4932 -10.4932 -10.4905 -10.4905 1.7395 1.7395 2.1278 2.1278 3.1480 3.1480 3.2367 3.2367 3.4090 3.4090 3.4449 3.4449 3.8588 3.8588 3.9487 3.9487 3.9948 3.9948 4.0327 4.0327 k = 0.5000 0.2887 0.1442 ( 10562 PWs) bands (ev): -27.6153 -27.6153 -27.5670 -27.5670 -27.0586 -27.0586 -27.0582 -27.0582 -11.4936 -11.4936 -11.2408 -11.2408 -11.0759 -11.0759 -11.0109 -11.0109 -10.9394 -10.9394 -10.9191 -10.9191 -10.7779 -10.7779 -10.7692 -10.7692 -10.5300 -10.5300 -10.5283 -10.5283 -10.4933 -10.4933 -10.4905 -10.4905 1.7172 1.7172 2.1118 2.1118 3.1303 3.1303 3.2426 3.2426 3.4002 3.4002 3.4739 3.4739 3.8592 3.8592 3.9355 3.9355 3.9871 3.9871 4.0346 4.0346 k = 0.5000 0.2887 0.1236 ( 10554 PWs) bands (ev): -27.6161 -27.6161 -27.5662 -27.5662 -27.0586 -27.0586 -27.0582 -27.0582 -11.5003 -11.5003 -11.2402 -11.2402 -11.0756 -11.0756 -11.0120 -11.0120 -10.9381 -10.9381 -10.9123 -10.9123 -10.7780 -10.7780 -10.7688 -10.7688 -10.5297 -10.5297 -10.5280 -10.5280 -10.4934 -10.4934 -10.4904 -10.4904 1.6977 1.6977 2.0974 2.0974 3.1146 3.1146 3.2477 3.2477 3.3923 3.3923 3.5015 3.5015 3.8581 3.8581 3.9226 3.9226 3.9791 3.9791 4.0359 4.0359 k = 0.5000 0.2887 0.1030 ( 10550 PWs) bands (ev): -27.6168 -27.6168 -27.5655 -27.5655 -27.0586 -27.0586 -27.0582 -27.0582 -11.5059 -11.5059 -11.2398 -11.2398 -11.0753 -11.0753 -11.0130 -11.0130 -10.9371 -10.9371 -10.9065 -10.9065 -10.7780 -10.7780 -10.7686 -10.7686 -10.5295 -10.5295 -10.5277 -10.5277 -10.4935 -10.4935 -10.4904 -10.4904 1.6809 1.6809 2.0847 2.0847 3.1011 3.1011 3.2520 3.2520 3.3855 3.3855 3.5269 3.5269 3.8555 3.8555 3.9111 3.9111 3.9716 3.9716 4.0370 4.0370 k = 0.5000 0.2887 0.0824 ( 10558 PWs) bands (ev): -27.6174 -27.6174 -27.5649 -27.5649 -27.0586 -27.0586 -27.0582 -27.0582 -11.5107 -11.5107 -11.2395 -11.2395 -11.0751 -11.0751 -11.0138 -11.0138 -10.9362 -10.9362 -10.9016 -10.9016 -10.7781 -10.7781 -10.7683 -10.7683 -10.5292 -10.5292 -10.5275 -10.5275 -10.4936 -10.4936 -10.4904 -10.4904 1.6670 1.6670 2.0742 2.0742 3.0899 3.0899 3.2555 3.2555 3.3798 3.3798 3.5493 3.5493 3.8514 3.8514 3.9019 3.9019 3.9651 3.9651 4.0378 4.0378 k = 0.5000 0.2887 0.0618 ( 10550 PWs) bands (ev): -27.6178 -27.6178 -27.5645 -27.5645 -27.0586 -27.0586 -27.0582 -27.0582 -11.5143 -11.5143 -11.2393 -11.2393 -11.0749 -11.0749 -11.0144 -11.0144 -10.9355 -10.9355 -10.8978 -10.8978 -10.7781 -10.7781 -10.7682 -10.7682 -10.5291 -10.5291 -10.5273 -10.5273 -10.4936 -10.4936 -10.4904 -10.4904 1.6562 1.6562 2.0658 2.0658 3.0811 3.0811 3.2582 3.2582 3.3754 3.3754 3.5681 3.5681 3.8460 3.8460 3.8954 3.8954 3.9599 3.9599 4.0384 4.0384 k = 0.5000 0.2887 0.0412 ( 10546 PWs) bands (ev): -27.6181 -27.6181 -27.5642 -27.5642 -27.0586 -27.0586 -27.0582 -27.0582 -11.5170 -11.5170 -11.2391 -11.2391 -11.0747 -11.0747 -11.0148 -11.0148 -10.9350 -10.9350 -10.8950 -10.8950 -10.7781 -10.7781 -10.7680 -10.7680 -10.5290 -10.5290 -10.5272 -10.5272 -10.4936 -10.4936 -10.4904 -10.4904 1.6484 1.6484 2.0597 2.0597 3.0748 3.0748 3.2601 3.2601 3.3722 3.3722 3.5826 3.5826 3.8405 3.8405 3.8913 3.8913 3.9560 3.9560 4.0389 4.0389 k = 0.5000 0.2887 0.0206 ( 10562 PWs) bands (ev): -27.6183 -27.6183 -27.5640 -27.5640 -27.0586 -27.0586 -27.0582 -27.0582 -11.5186 -11.5186 -11.2390 -11.2390 -11.0746 -11.0746 -11.0151 -11.0151 -10.9347 -10.9347 -10.8933 -10.8933 -10.7782 -10.7782 -10.7680 -10.7680 -10.5289 -10.5289 -10.5271 -10.5271 -10.4937 -10.4937 -10.4904 -10.4904 1.6437 1.6437 2.0560 2.0560 3.0710 3.0710 3.2613 3.2613 3.3703 3.3703 3.5917 3.5917 3.8365 3.8365 3.8892 3.8892 3.9537 3.9537 4.0391 4.0391 k = 0.5000 0.2887-0.0000 ( 10566 PWs) bands (ev): -27.6184 -27.6184 -27.5639 -27.5639 -27.0586 -27.0586 -27.0582 -27.0582 -11.5191 -11.5191 -11.2390 -11.2390 -11.0746 -11.0746 -11.0152 -11.0152 -10.9345 -10.9345 -10.8928 -10.8928 -10.7782 -10.7782 -10.7679 -10.7679 -10.5289 -10.5289 -10.5271 -10.5271 -10.4937 -10.4937 -10.4904 -10.4904 1.6421 1.6421 2.0548 2.0548 3.0697 3.0697 3.2617 3.2617 3.3697 3.3697 3.5949 3.5949 3.8350 3.8350 3.8885 3.8885 3.9529 3.9529 4.0392 4.0392 k = 0.3333 0.5774-0.0000 ( 10596 PWs) bands (ev): -27.6183 -27.6183 -27.5639 -27.5639 -27.0584 -27.0584 -27.0584 -27.0584 -11.5193 -11.5193 -11.2389 -11.2389 -11.0749 -11.0749 -11.0162 -11.0162 -10.9354 -10.9354 -10.8927 -10.8927 -10.7765 -10.7765 -10.7684 -10.7684 -10.5304 -10.5304 -10.5258 -10.5258 -10.4927 -10.4927 -10.4909 -10.4909 1.9761 1.9761 1.9792 1.9792 2.7272 2.7272 3.1281 3.1281 3.6269 3.6269 3.6655 3.6655 3.7675 3.7675 3.7871 3.7871 3.9993 3.9993 4.0125 4.0125 k = 0.3333 0.5774 0.0206 ( 10596 PWs) bands (ev): -27.6183 -27.6183 -27.5640 -27.5640 -27.0584 -27.0584 -27.0584 -27.0584 -11.5188 -11.5188 -11.2390 -11.2390 -11.0749 -11.0749 -11.0161 -11.0161 -10.9355 -10.9355 -10.8933 -10.8933 -10.7765 -10.7765 -10.7684 -10.7684 -10.5304 -10.5304 -10.5258 -10.5258 -10.4927 -10.4927 -10.4909 -10.4909 1.9775 1.9775 1.9806 1.9806 2.7283 2.7283 3.1284 3.1284 3.6244 3.6244 3.6614 3.6614 3.7716 3.7716 3.7897 3.7897 3.9982 3.9982 4.0129 4.0129 k = 0.3333 0.5774 0.0412 ( 10596 PWs) bands (ev): -27.6181 -27.6181 -27.5642 -27.5642 -27.0584 -27.0584 -27.0584 -27.0584 -11.5172 -11.5172 -11.2390 -11.2390 -11.0750 -11.0750 -11.0158 -11.0158 -10.9358 -10.9358 -10.8950 -10.8950 -10.7765 -10.7765 -10.7684 -10.7684 -10.5304 -10.5304 -10.5259 -10.5259 -10.4927 -10.4927 -10.4909 -10.4909 1.9818 1.9818 1.9850 1.9850 2.7317 2.7317 3.1293 3.1293 3.6173 3.6173 3.6506 3.6506 3.7823 3.7823 3.7972 3.7972 3.9951 3.9951 4.0140 4.0140 k = 0.3333 0.5774 0.0618 ( 10575 PWs) bands (ev): -27.6178 -27.6178 -27.5645 -27.5645 -27.0584 -27.0584 -27.0584 -27.0584 -11.5145 -11.5145 -11.2392 -11.2392 -11.0752 -11.0752 -11.0154 -11.0154 -10.9363 -10.9363 -10.8978 -10.8978 -10.7765 -10.7765 -10.7685 -10.7685 -10.5305 -10.5305 -10.5260 -10.5260 -10.4928 -10.4928 -10.4908 -10.4908 1.9890 1.9890 1.9921 1.9921 2.7372 2.7372 3.1309 3.1309 3.6066 3.6066 3.6357 3.6357 3.7969 3.7969 3.8083 3.8083 3.9902 3.9902 4.0156 4.0156 k = 0.3333 0.5774 0.0824 ( 10569 PWs) bands (ev): -27.6173 -27.6173 -27.5649 -27.5649 -27.0584 -27.0584 -27.0584 -27.0584 -11.5108 -11.5108 -11.2394 -11.2394 -11.0754 -11.0754 -11.0148 -11.0148 -10.9369 -10.9369 -10.9016 -10.9016 -10.7766 -10.7766 -10.7686 -10.7686 -10.5307 -10.5307 -10.5261 -10.5261 -10.4928 -10.4928 -10.4908 -10.4908 1.9990 1.9990 2.0021 2.0021 2.7449 2.7449 3.1330 3.1330 3.5934 3.5934 3.6185 3.6185 3.8134 3.8134 3.8222 3.8222 3.9838 3.9838 4.0177 4.0177 k = 0.3333 0.5774 0.1030 ( 10581 PWs) bands (ev): -27.6168 -27.6168 -27.5655 -27.5655 -27.0584 -27.0584 -27.0584 -27.0584 -11.5061 -11.5061 -11.2398 -11.2398 -11.0756 -11.0756 -11.0141 -11.0141 -10.9378 -10.9378 -10.9065 -10.9065 -10.7766 -10.7766 -10.7687 -10.7687 -10.5309 -10.5309 -10.5264 -10.5264 -10.4928 -10.4928 -10.4908 -10.4908 2.0116 2.0116 2.0147 2.0147 2.7546 2.7546 3.1356 3.1356 3.5784 3.5784 3.6001 3.6001 3.8306 3.8306 3.8378 3.8378 3.9764 3.9764 4.0203 4.0203 k = 0.3333 0.5774 0.1236 ( 10587 PWs) bands (ev): -27.6161 -27.6161 -27.5662 -27.5662 -27.0584 -27.0584 -27.0584 -27.0584 -11.5004 -11.5004 -11.2402 -11.2402 -11.0759 -11.0759 -11.0132 -11.0132 -10.9388 -10.9388 -10.9124 -10.9124 -10.7767 -10.7767 -10.7688 -10.7688 -10.5311 -10.5311 -10.5266 -10.5266 -10.4929 -10.4929 -10.4907 -10.4907 2.0268 2.0268 2.0300 2.0300 2.7664 2.7664 3.1386 3.1386 3.5621 3.5621 3.5808 3.5808 3.8476 3.8476 3.8546 3.8546 3.9687 3.9687 4.0233 4.0233 k = 0.3333 0.5774 0.1442 ( 10593 PWs) bands (ev): -27.6153 -27.6153 -27.5670 -27.5670 -27.0584 -27.0584 -27.0584 -27.0584 -11.4938 -11.4938 -11.2408 -11.2408 -11.0762 -11.0762 -11.0121 -11.0121 -10.9399 -10.9399 -10.9191 -10.9191 -10.7768 -10.7768 -10.7690 -10.7690 -10.5314 -10.5314 -10.5268 -10.5268 -10.4930 -10.4930 -10.4907 -10.4907 2.0445 2.0445 2.0476 2.0476 2.7801 2.7801 3.1420 3.1420 3.5449 3.5449 3.5610 3.5610 3.8633 3.8633 3.8721 3.8721 3.9615 3.9615 4.0263 4.0263 k = 0.3333 0.5774 0.1648 ( 10599 PWs) bands (ev): -27.6144 -27.6144 -27.5679 -27.5679 -27.0584 -27.0584 -27.0584 -27.0584 -11.4863 -11.4863 -11.2416 -11.2416 -11.0765 -11.0765 -11.0109 -11.0109 -10.9413 -10.9413 -10.9267 -10.9267 -10.7769 -10.7769 -10.7692 -10.7692 -10.5316 -10.5316 -10.5271 -10.5271 -10.4930 -10.4930 -10.4906 -10.4906 2.0643 2.0643 2.0675 2.0675 2.7956 2.7956 3.1457 3.1457 3.5270 3.5270 3.5407 3.5407 3.8759 3.8759 3.8900 3.8900 3.9566 3.9566 4.0259 4.0259 k = 0.3333 0.5774 0.1854 ( 10587 PWs) bands (ev): -27.6134 -27.6134 -27.5689 -27.5689 -27.0584 -27.0584 -27.0584 -27.0584 -11.4778 -11.4778 -11.2426 -11.2426 -11.0768 -11.0768 -11.0095 -11.0095 -10.9428 -10.9428 -10.9350 -10.9350 -10.7771 -10.7771 -10.7694 -10.7694 -10.5319 -10.5319 -10.5274 -10.5274 -10.4931 -10.4931 -10.4906 -10.4906 2.0862 2.0862 2.0893 2.0893 2.8128 2.8128 3.1495 3.1495 3.5086 3.5086 3.5201 3.5201 3.8828 3.8828 3.9078 3.9078 3.9566 3.9566 4.0156 4.0156 k = 0.3333 0.5774 0.2060 ( 10584 PWs) bands (ev): -27.6123 -27.6123 -27.5701 -27.5701 -27.0584 -27.0584 -27.0584 -27.0584 -11.4686 -11.4686 -11.2438 -11.2438 -11.0771 -11.0771 -11.0080 -11.0080 -10.9444 -10.9444 -10.9439 -10.9439 -10.7772 -10.7772 -10.7696 -10.7696 -10.5322 -10.5322 -10.5278 -10.5278 -10.4931 -10.4931 -10.4905 -10.4905 2.1098 2.1098 2.1130 2.1130 2.8315 2.8315 3.1533 3.1533 3.4896 3.4896 3.4991 3.4991 3.8824 3.8824 3.9255 3.9255 3.9631 3.9631 4.0018 4.0018 k = 0.3333 0.5774 0.2266 ( 10590 PWs) bands (ev): -27.6111 -27.6111 -27.5713 -27.5713 -27.0583 -27.0583 -27.0583 -27.0583 -11.4586 -11.4586 -11.2454 -11.2454 -11.0773 -11.0773 -11.0064 -11.0064 -10.9534 -10.9534 -10.9461 -10.9461 -10.7774 -10.7774 -10.7698 -10.7698 -10.5326 -10.5326 -10.5281 -10.5281 -10.4932 -10.4932 -10.4905 -10.4905 2.1349 2.1349 2.1381 2.1381 2.8516 2.8516 3.1569 3.1569 3.4703 3.4703 3.4779 3.4779 3.8764 3.8764 3.9428 3.9428 3.9735 3.9735 3.9879 3.9879 k = 0.3333 0.5774 0.2472 ( 10596 PWs) bands (ev): -27.6098 -27.6098 -27.5726 -27.5726 -27.0583 -27.0583 -27.0583 -27.0583 -11.4480 -11.4480 -11.2473 -11.2473 -11.0774 -11.0774 -11.0047 -11.0047 -10.9632 -10.9632 -10.9480 -10.9480 -10.7776 -10.7776 -10.7700 -10.7700 -10.5329 -10.5329 -10.5284 -10.5284 -10.4933 -10.4933 -10.4904 -10.4904 2.1612 2.1612 2.1643 2.1643 2.8728 2.8728 3.1602 3.1602 3.4507 3.4507 3.4565 3.4565 3.8672 3.8672 3.9595 3.9595 3.9693 3.9693 3.9907 3.9907 k = 0.3333 0.5774 0.2678 ( 10590 PWs) bands (ev): -27.6084 -27.6084 -27.5740 -27.5740 -27.0583 -27.0583 -27.0583 -27.0583 -11.4367 -11.4367 -11.2497 -11.2497 -11.0773 -11.0773 -11.0029 -11.0029 -10.9733 -10.9733 -10.9500 -10.9500 -10.7778 -10.7778 -10.7702 -10.7702 -10.5332 -10.5332 -10.5287 -10.5287 -10.4933 -10.4933 -10.4904 -10.4904 2.1881 2.1881 2.1913 2.1913 2.8950 2.8950 3.1630 3.1630 3.4309 3.4309 3.4350 3.4350 3.8564 3.8564 3.9541 3.9541 3.9754 3.9754 4.0051 4.0051 k = 0.3333 0.5774 0.2884 ( 10578 PWs) bands (ev): -27.6069 -27.6069 -27.5755 -27.5755 -27.0583 -27.0583 -27.0583 -27.0583 -11.4250 -11.4250 -11.2527 -11.2527 -11.0771 -11.0771 -11.0009 -11.0009 -10.9834 -10.9834 -10.9520 -10.9520 -10.7779 -10.7779 -10.7704 -10.7704 -10.5335 -10.5335 -10.5291 -10.5291 -10.4934 -10.4934 -10.4903 -10.4903 2.2154 2.2154 2.2186 2.2186 2.9179 2.9179 3.1650 3.1650 3.4112 3.4112 3.4137 3.4137 3.8451 3.8451 3.9386 3.9386 3.9904 3.9904 4.0200 4.0200 k = 0.3333 0.5774 0.3090 ( 10581 PWs) bands (ev): -27.6054 -27.6054 -27.5771 -27.5771 -27.0583 -27.0583 -27.0583 -27.0583 -11.4128 -11.4128 -11.2562 -11.2562 -11.0767 -11.0767 -10.9990 -10.9990 -10.9936 -10.9936 -10.9541 -10.9541 -10.7781 -10.7781 -10.7706 -10.7706 -10.5338 -10.5338 -10.5294 -10.5294 -10.4934 -10.4934 -10.4903 -10.4903 2.2424 2.2424 2.2456 2.2456 2.9413 2.9413 3.1660 3.1660 3.3917 3.3917 3.3927 3.3927 3.8338 3.8338 3.9234 3.9234 4.0043 4.0043 4.0344 4.0344 k = 0.3333 0.5774 0.3296 ( 10575 PWs) bands (ev): -27.6037 -27.6037 -27.5787 -27.5787 -27.0583 -27.0583 -27.0583 -27.0583 -11.4003 -11.4003 -11.2605 -11.2605 -11.0760 -11.0760 -11.0035 -11.0035 -10.9969 -10.9969 -10.9562 -10.9562 -10.7783 -10.7783 -10.7708 -10.7708 -10.5341 -10.5341 -10.5296 -10.5296 -10.4935 -10.4935 -10.4902 -10.4902 2.2686 2.2686 2.2719 2.2719 2.9649 2.9649 3.1657 3.1657 3.3725 3.3725 3.3727 3.3727 3.8228 3.8228 3.9090 3.9090 4.0169 4.0169 4.0480 4.0480 k = 0.3333 0.5774 0.3502 ( 10587 PWs) bands (ev): -27.6021 -27.6021 -27.5804 -27.5804 -27.0583 -27.0583 -27.0583 -27.0583 -11.3876 -11.3876 -11.2656 -11.2656 -11.0749 -11.0749 -11.0131 -11.0131 -10.9949 -10.9949 -10.9584 -10.9584 -10.7785 -10.7785 -10.7710 -10.7710 -10.5343 -10.5343 -10.5299 -10.5299 -10.4935 -10.4935 -10.4902 -10.4902 2.2934 2.2934 2.2968 2.2968 2.9884 2.9884 3.1639 3.1639 3.3533 3.3533 3.3546 3.3546 3.8125 3.8125 3.8957 3.8957 4.0283 4.0283 4.0603 4.0603 k = 0.3333 0.5774 0.3708 ( 10572 PWs) bands (ev): -27.6004 -27.6004 -27.5821 -27.5821 -27.0583 -27.0583 -27.0583 -27.0583 -11.3749 -11.3749 -11.2714 -11.2714 -11.0735 -11.0735 -11.0222 -11.0222 -10.9929 -10.9929 -10.9605 -10.9605 -10.7786 -10.7786 -10.7711 -10.7711 -10.5345 -10.5345 -10.5301 -10.5301 -10.4936 -10.4936 -10.4902 -10.4902 2.3162 2.3162 2.3196 2.3196 3.0116 3.0116 3.1604 3.1604 3.3357 3.3357 3.3380 3.3380 3.8031 3.8031 3.8839 3.8839 4.0382 4.0382 4.0712 4.0712 k = 0.3333 0.5774 0.3914 ( 10575 PWs) bands (ev): -27.5986 -27.5986 -27.5839 -27.5839 -27.0583 -27.0583 -27.0583 -27.0583 -11.3622 -11.3622 -11.2782 -11.2782 -11.0717 -11.0717 -11.0306 -11.0306 -10.9909 -10.9909 -10.9625 -10.9625 -10.7788 -10.7788 -10.7712 -10.7712 -10.5347 -10.5347 -10.5303 -10.5303 -10.4936 -10.4936 -10.4901 -10.4901 2.3361 2.3361 2.3396 2.3396 3.0340 3.0340 3.1549 3.1549 3.3201 3.3201 3.3233 3.3233 3.7949 3.7949 3.8738 3.8738 4.0465 4.0465 4.0805 4.0805 k = 0.3333 0.5774 0.4120 ( 10569 PWs) bands (ev): -27.5968 -27.5968 -27.5857 -27.5857 -27.0583 -27.0583 -27.0583 -27.0583 -11.3497 -11.3497 -11.2860 -11.2860 -11.0694 -11.0694 -11.0382 -11.0382 -10.9892 -10.9892 -10.9643 -10.9643 -10.7789 -10.7789 -10.7713 -10.7713 -10.5349 -10.5349 -10.5305 -10.5305 -10.4936 -10.4936 -10.4901 -10.4901 2.3526 2.3526 2.3561 2.3561 3.0554 3.0554 3.1473 3.1473 3.3072 3.3072 3.3111 3.3111 3.7882 3.7882 3.8656 3.8656 4.0532 4.0532 4.0878 4.0878 k = 0.3333 0.5774 0.4326 ( 10575 PWs) bands (ev): -27.5950 -27.5950 -27.5876 -27.5876 -27.0583 -27.0583 -27.0582 -27.0582 -11.3375 -11.3375 -11.2946 -11.2946 -11.0666 -11.0666 -11.0449 -11.0449 -10.9877 -10.9877 -10.9658 -10.9658 -10.7789 -10.7789 -10.7714 -10.7714 -10.5350 -10.5350 -10.5306 -10.5306 -10.4937 -10.4937 -10.4901 -10.4901 2.3648 2.3648 2.3684 2.3684 3.0754 3.0754 3.1374 3.1374 3.2976 3.2976 3.3019 3.3019 3.7833 3.7833 3.8597 3.8597 4.0581 4.0581 4.0932 4.0932 k = 0.3333 0.5774 0.4532 ( 10590 PWs) bands (ev): -27.5931 -27.5931 -27.5894 -27.5894 -27.0583 -27.0583 -27.0582 -27.0582 -11.3258 -11.3258 -11.3042 -11.3042 -11.0635 -11.0635 -11.0504 -11.0504 -10.9867 -10.9867 -10.9668 -10.9668 -10.7790 -10.7790 -10.7715 -10.7715 -10.5350 -10.5350 -10.5306 -10.5306 -10.4937 -10.4937 -10.4901 -10.4901 2.3725 2.3725 2.3760 2.3760 3.0935 3.0935 3.1255 3.1255 3.2915 3.2915 3.2962 3.2962 3.7802 3.7802 3.8561 3.8561 4.0610 4.0610 4.0964 4.0964 k = 0.3333 0.5774 0.4738 ( 10584 PWs) bands (ev): -27.5913 -27.5913 -27.5913 -27.5913 -27.0582 -27.0582 -27.0582 -27.0582 -11.3157 -11.3157 -11.3135 -11.3135 -11.0617 -11.0617 -11.0531 -11.0531 -10.9864 -10.9864 -10.9672 -10.9672 -10.7790 -10.7790 -10.7715 -10.7715 -10.5351 -10.5351 -10.5307 -10.5307 -10.4937 -10.4937 -10.4901 -10.4901 2.3750 2.3750 2.3786 2.3786 3.1067 3.1067 3.1144 3.1144 3.2895 3.2895 3.2942 3.2942 3.7792 3.7792 3.8549 3.8549 4.0620 4.0620 4.0975 4.0975 Writing output data file K2Zr.save init_run : 0.22s CPU 0.38s WALL ( 1 calls) electrons : 380.91s CPU 384.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 380.90s CPU 384.54s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 230 calls) cegterg : 343.04s CPU 346.00s WALL ( 518 calls) Called by sum_band: Called by *egterg: h_psi : 199.54s CPU 202.27s WALL ( 9388 calls) s_psi : 6.52s CPU 6.52s WALL ( 9388 calls) g_psi : 0.32s CPU 0.31s WALL ( 8640 calls) cdiaghg : 129.56s CPU 129.86s WALL ( 8870 calls) cegterg:over : 13.54s CPU 13.54s WALL ( 8640 calls) cegterg:upda : 9.09s CPU 9.41s WALL ( 8640 calls) cegterg:last : 5.16s CPU 5.08s WALL ( 1242 calls) cdiaghg:chol : 4.96s CPU 5.09s WALL ( 8870 calls) cdiaghg:inve : 2.82s CPU 2.79s WALL ( 8870 calls) cdiaghg:para : 8.96s CPU 8.85s WALL ( 17740 calls) Called by h_psi: h_psi:vloc : 182.70s CPU 185.21s WALL ( 9388 calls) h_psi:vnl : 16.55s CPU 16.79s WALL ( 9388 calls) add_vuspsi : 7.90s CPU 8.14s WALL ( 9388 calls) General routines calbec : 8.60s CPU 8.62s WALL ( 9388 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 177.94s CPU 180.25s WALL ( 818928 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.24s WALL ( 460 calls) Parallel routines fft_scatter : 128.62s CPU 131.06s WALL ( 818951 calls) PWSCF : 6m56.07s CPU 7m10.82s WALL This run was terminated on: 5:52:17 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=