Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./PH4Br.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 57 16 1928 1428 220 Max 71 58 17 1929 1444 225 Sum 2537 2077 593 69425 51593 7997 bravais-lattice index = 14 lattice parameter (alat) = 11.4177 a.u. unit-cell volume = 1078.5337 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.417724 celldm(2)= 1.000000 celldm(3)= 0.724595 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.724595 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.380082 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 295 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 2) = ( 0.0000000 0.0192308 -0.0000000), wk = 0.0033898 k( 3) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033898 k( 4) = ( 0.0000000 0.0576923 -0.0000000), wk = 0.0033898 k( 5) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033898 k( 6) = ( 0.0000000 0.0961538 -0.0000000), wk = 0.0033898 k( 7) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033898 k( 8) = ( 0.0000000 0.1346154 -0.0000000), wk = 0.0033898 k( 9) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033898 k( 10) = ( 0.0000000 0.1730769 -0.0000000), wk = 0.0033898 k( 11) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033898 k( 12) = ( 0.0000000 0.2115385 -0.0000000), wk = 0.0033898 k( 13) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033898 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0033898 k( 15) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033898 k( 16) = ( 0.0000000 0.2884615 -0.0000000), wk = 0.0033898 k( 17) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033898 k( 18) = ( 0.0000000 0.3269231 -0.0000000), wk = 0.0033898 k( 19) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033898 k( 20) = ( 0.0000000 0.3653846 -0.0000000), wk = 0.0033898 k( 21) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033898 k( 22) = ( 0.0000000 0.4038462 -0.0000000), wk = 0.0033898 k( 23) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033898 k( 24) = ( 0.0000000 0.4423077 -0.0000000), wk = 0.0033898 k( 25) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033898 k( 26) = ( 0.0000000 0.4807692 -0.0000000), wk = 0.0033898 k( 27) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033898 k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033898 k( 29) = ( 0.0192308 0.5000000 -0.0000000), wk = 0.0033898 k( 30) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033898 k( 31) = ( 0.0576923 0.5000000 -0.0000000), wk = 0.0033898 k( 32) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033898 k( 33) = ( 0.0961538 0.5000000 -0.0000000), wk = 0.0033898 k( 34) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033898 k( 35) = ( 0.1346154 0.5000000 -0.0000000), wk = 0.0033898 k( 36) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033898 k( 37) = ( 0.1730769 0.5000000 -0.0000000), wk = 0.0033898 k( 38) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033898 k( 39) = ( 0.2115385 0.5000000 -0.0000000), wk = 0.0033898 k( 40) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033898 k( 41) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0033898 k( 42) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033898 k( 43) = ( 0.2884615 0.5000000 -0.0000000), wk = 0.0033898 k( 44) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033898 k( 45) = ( 0.3269231 0.5000000 -0.0000000), wk = 0.0033898 k( 46) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033898 k( 47) = ( 0.3653846 0.5000000 -0.0000000), wk = 0.0033898 k( 48) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033898 k( 49) = ( 0.4038462 0.5000000 -0.0000000), wk = 0.0033898 k( 50) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033898 k( 51) = ( 0.4423077 0.5000000 -0.0000000), wk = 0.0033898 k( 52) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033898 k( 53) = ( 0.4807692 0.5000000 -0.0000000), wk = 0.0033898 k( 54) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033898 k( 55) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033898 k( 56) = ( 0.4864865 0.4864865 -0.0000000), wk = 0.0033898 k( 57) = ( 0.4729730 0.4729730 -0.0000000), wk = 0.0033898 k( 58) = ( 0.4594595 0.4594595 -0.0000000), wk = 0.0033898 k( 59) = ( 0.4459459 0.4459459 -0.0000000), wk = 0.0033898 k( 60) = ( 0.4324324 0.4324324 -0.0000000), wk = 0.0033898 k( 61) = ( 0.4189189 0.4189189 -0.0000000), wk = 0.0033898 k( 62) = ( 0.4054054 0.4054054 -0.0000000), wk = 0.0033898 k( 63) = ( 0.3918919 0.3918919 -0.0000000), wk = 0.0033898 k( 64) = ( 0.3783784 0.3783784 -0.0000000), wk = 0.0033898 k( 65) = ( 0.3648649 0.3648649 -0.0000000), wk = 0.0033898 k( 66) = ( 0.3513514 0.3513513 -0.0000000), wk = 0.0033898 k( 67) = ( 0.3378378 0.3378378 -0.0000000), wk = 0.0033898 k( 68) = ( 0.3243243 0.3243243 -0.0000000), wk = 0.0033898 k( 69) = ( 0.3108108 0.3108108 -0.0000000), wk = 0.0033898 k( 70) = ( 0.2972973 0.2972973 -0.0000000), wk = 0.0033898 k( 71) = ( 0.2837838 0.2837838 -0.0000000), wk = 0.0033898 k( 72) = ( 0.2702703 0.2702703 -0.0000000), wk = 0.0033898 k( 73) = ( 0.2567568 0.2567568 -0.0000000), wk = 0.0033898 k( 74) = ( 0.2432432 0.2432432 -0.0000000), wk = 0.0033898 k( 75) = ( 0.2297297 0.2297297 -0.0000000), wk = 0.0033898 k( 76) = ( 0.2162162 0.2162162 -0.0000000), wk = 0.0033898 k( 77) = ( 0.2027027 0.2027027 -0.0000000), wk = 0.0033898 k( 78) = ( 0.1891892 0.1891892 -0.0000000), wk = 0.0033898 k( 79) = ( 0.1756757 0.1756757 -0.0000000), wk = 0.0033898 k( 80) = ( 0.1621622 0.1621622 -0.0000000), wk = 0.0033898 k( 81) = ( 0.1486486 0.1486486 -0.0000000), wk = 0.0033898 k( 82) = ( 0.1351351 0.1351351 -0.0000000), wk = 0.0033898 k( 83) = ( 0.1216216 0.1216216 -0.0000000), wk = 0.0033898 k( 84) = ( 0.1081081 0.1081081 -0.0000000), wk = 0.0033898 k( 85) = ( 0.0945946 0.0945946 -0.0000000), wk = 0.0033898 k( 86) = ( 0.0810811 0.0810811 -0.0000000), wk = 0.0033898 k( 87) = ( 0.0675676 0.0675676 -0.0000000), wk = 0.0033898 k( 88) = ( 0.0540540 0.0540540 -0.0000000), wk = 0.0033898 k( 89) = ( 0.0405405 0.0405405 -0.0000000), wk = 0.0033898 k( 90) = ( 0.0270270 0.0270270 -0.0000000), wk = 0.0033898 k( 91) = ( 0.0135135 0.0135135 -0.0000000), wk = 0.0033898 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 94) = ( 0.0000000 0.0000000 0.0191678), wk = 0.0033898 k( 95) = ( 0.0000000 0.0000000 0.0383356), wk = 0.0033898 k( 96) = ( 0.0000000 0.0000000 0.0575034), wk = 0.0033898 k( 97) = ( 0.0000000 0.0000000 0.0766712), wk = 0.0033898 k( 98) = ( 0.0000000 0.0000000 0.0958390), wk = 0.0033898 k( 99) = ( 0.0000000 0.0000000 0.1150068), wk = 0.0033898 k( 100) = ( 0.0000000 0.0000000 0.1341747), wk = 0.0033898 k( 101) = ( 0.0000000 0.0000000 0.1533425), wk = 0.0033898 k( 102) = ( 0.0000000 0.0000000 0.1725103), wk = 0.0033898 k( 103) = ( 0.0000000 0.0000000 0.1916781), wk = 0.0033898 k( 104) = ( 0.0000000 0.0000000 0.2108459), wk = 0.0033898 k( 105) = ( 0.0000000 0.0000000 0.2300137), wk = 0.0033898 k( 106) = ( 0.0000000 0.0000000 0.2491815), wk = 0.0033898 k( 107) = ( 0.0000000 0.0000000 0.2683493), wk = 0.0033898 k( 108) = ( 0.0000000 0.0000000 0.2875171), wk = 0.0033898 k( 109) = ( 0.0000000 0.0000000 0.3066849), wk = 0.0033898 k( 110) = ( 0.0000000 0.0000000 0.3258527), wk = 0.0033898 k( 111) = ( 0.0000000 0.0000000 0.3450206), wk = 0.0033898 k( 112) = ( 0.0000000 0.0000000 0.3641884), wk = 0.0033898 k( 113) = ( 0.0000000 0.0000000 0.3833562), wk = 0.0033898 k( 114) = ( 0.0000000 0.0000000 0.4025240), wk = 0.0033898 k( 115) = ( 0.0000000 0.0000000 0.4216918), wk = 0.0033898 k( 116) = ( 0.0000000 0.0000000 0.4408596), wk = 0.0033898 k( 117) = ( 0.0000000 0.0000000 0.4600274), wk = 0.0033898 k( 118) = ( 0.0000000 0.0000000 0.4791952), wk = 0.0033898 k( 119) = ( 0.0000000 0.0000000 0.4983630), wk = 0.0033898 k( 120) = ( 0.0000000 0.0000000 0.5175308), wk = 0.0033898 k( 121) = ( 0.0000000 0.0000000 0.5366986), wk = 0.0033898 k( 122) = ( 0.0000000 0.0000000 0.5558665), wk = 0.0033898 k( 123) = ( 0.0000000 0.0000000 0.5750343), wk = 0.0033898 k( 124) = ( 0.0000000 0.0000000 0.5942021), wk = 0.0033898 k( 125) = ( 0.0000000 0.0000000 0.6133699), wk = 0.0033898 k( 126) = ( 0.0000000 0.0000000 0.6325377), wk = 0.0033898 k( 127) = ( 0.0000000 0.0000000 0.6517055), wk = 0.0033898 k( 128) = ( 0.0000000 0.0000000 0.6708733), wk = 0.0033898 k( 129) = ( 0.0000000 0.0000000 0.6900411), wk = 0.0033898 k( 130) = ( 0.0000000 0.0000000 0.6900411), wk = 0.0033898 k( 131) = ( 0.0000000 0.0192308 0.6900411), wk = 0.0033898 k( 132) = ( 0.0000000 0.0384615 0.6900411), wk = 0.0033898 k( 133) = ( 0.0000000 0.0576923 0.6900411), wk = 0.0033898 k( 134) = ( 0.0000000 0.0769231 0.6900411), wk = 0.0033898 k( 135) = ( 0.0000000 0.0961538 0.6900411), wk = 0.0033898 k( 136) = ( 0.0000000 0.1153846 0.6900411), wk = 0.0033898 k( 137) = ( 0.0000000 0.1346154 0.6900411), wk = 0.0033898 k( 138) = ( 0.0000000 0.1538461 0.6900411), wk = 0.0033898 k( 139) = ( 0.0000000 0.1730769 0.6900411), wk = 0.0033898 k( 140) = ( 0.0000000 0.1923077 0.6900411), wk = 0.0033898 k( 141) = ( 0.0000000 0.2115385 0.6900411), wk = 0.0033898 k( 142) = ( 0.0000000 0.2307692 0.6900411), wk = 0.0033898 k( 143) = ( 0.0000000 0.2500000 0.6900411), wk = 0.0033898 k( 144) = ( 0.0000000 0.2692308 0.6900411), wk = 0.0033898 k( 145) = ( 0.0000000 0.2884615 0.6900411), wk = 0.0033898 k( 146) = ( 0.0000000 0.3076923 0.6900411), wk = 0.0033898 k( 147) = ( 0.0000000 0.3269231 0.6900411), wk = 0.0033898 k( 148) = ( 0.0000000 0.3461538 0.6900411), wk = 0.0033898 k( 149) = ( 0.0000000 0.3653846 0.6900411), wk = 0.0033898 k( 150) = ( 0.0000000 0.3846154 0.6900411), wk = 0.0033898 k( 151) = ( 0.0000000 0.4038462 0.6900411), wk = 0.0033898 k( 152) = ( 0.0000000 0.4230769 0.6900411), wk = 0.0033898 k( 153) = ( 0.0000000 0.4423077 0.6900411), wk = 0.0033898 k( 154) = ( 0.0000000 0.4615385 0.6900411), wk = 0.0033898 k( 155) = ( 0.0000000 0.4807692 0.6900411), wk = 0.0033898 k( 156) = ( 0.0000000 0.5000000 0.6900411), wk = 0.0033898 k( 157) = ( 0.0000000 0.5000000 0.6900411), wk = 0.0033898 k( 158) = ( 0.0192308 0.5000000 0.6900411), wk = 0.0033898 k( 159) = ( 0.0384615 0.5000000 0.6900411), wk = 0.0033898 k( 160) = ( 0.0576923 0.5000000 0.6900411), wk = 0.0033898 k( 161) = ( 0.0769231 0.5000000 0.6900411), wk = 0.0033898 k( 162) = ( 0.0961538 0.5000000 0.6900411), wk = 0.0033898 k( 163) = ( 0.1153846 0.5000000 0.6900411), wk = 0.0033898 k( 164) = ( 0.1346154 0.5000000 0.6900411), wk = 0.0033898 k( 165) = ( 0.1538461 0.5000000 0.6900411), wk = 0.0033898 k( 166) = ( 0.1730769 0.5000000 0.6900411), wk = 0.0033898 k( 167) = ( 0.1923077 0.5000000 0.6900411), wk = 0.0033898 k( 168) = ( 0.2115385 0.5000000 0.6900411), wk = 0.0033898 k( 169) = ( 0.2307692 0.5000000 0.6900411), wk = 0.0033898 k( 170) = ( 0.2500000 0.5000000 0.6900411), wk = 0.0033898 k( 171) = ( 0.2692308 0.5000000 0.6900411), wk = 0.0033898 k( 172) = ( 0.2884615 0.5000000 0.6900411), wk = 0.0033898 k( 173) = ( 0.3076923 0.5000000 0.6900411), wk = 0.0033898 k( 174) = ( 0.3269231 0.5000000 0.6900411), wk = 0.0033898 k( 175) = ( 0.3461538 0.5000000 0.6900411), wk = 0.0033898 k( 176) = ( 0.3653846 0.5000000 0.6900411), wk = 0.0033898 k( 177) = ( 0.3846154 0.5000000 0.6900411), wk = 0.0033898 k( 178) = ( 0.4038462 0.5000000 0.6900411), wk = 0.0033898 k( 179) = ( 0.4230769 0.5000000 0.6900411), wk = 0.0033898 k( 180) = ( 0.4423077 0.5000000 0.6900411), wk = 0.0033898 k( 181) = ( 0.4615385 0.5000000 0.6900411), wk = 0.0033898 k( 182) = ( 0.4807692 0.5000000 0.6900411), wk = 0.0033898 k( 183) = ( 0.5000000 0.5000000 0.6900411), wk = 0.0033898 k( 184) = ( 0.5000000 0.5000000 0.6900411), wk = 0.0033898 k( 185) = ( 0.4864865 0.4864865 0.6900411), wk = 0.0033898 k( 186) = ( 0.4729730 0.4729730 0.6900411), wk = 0.0033898 k( 187) = ( 0.4594595 0.4594595 0.6900411), wk = 0.0033898 k( 188) = ( 0.4459459 0.4459459 0.6900411), wk = 0.0033898 k( 189) = ( 0.4324324 0.4324324 0.6900411), wk = 0.0033898 k( 190) = ( 0.4189189 0.4189189 0.6900411), wk = 0.0033898 k( 191) = ( 0.4054054 0.4054054 0.6900411), wk = 0.0033898 k( 192) = ( 0.3918919 0.3918919 0.6900411), wk = 0.0033898 k( 193) = ( 0.3783784 0.3783784 0.6900411), wk = 0.0033898 k( 194) = ( 0.3648649 0.3648649 0.6900411), wk = 0.0033898 k( 195) = ( 0.3513514 0.3513513 0.6900411), wk = 0.0033898 k( 196) = ( 0.3378378 0.3378378 0.6900411), wk = 0.0033898 k( 197) = ( 0.3243243 0.3243243 0.6900411), wk = 0.0033898 k( 198) = ( 0.3108108 0.3108108 0.6900411), wk = 0.0033898 k( 199) = ( 0.2972973 0.2972973 0.6900411), wk = 0.0033898 k( 200) = ( 0.2837838 0.2837838 0.6900411), wk = 0.0033898 k( 201) = ( 0.2702703 0.2702703 0.6900411), wk = 0.0033898 k( 202) = ( 0.2567568 0.2567568 0.6900411), wk = 0.0033898 k( 203) = ( 0.2432432 0.2432432 0.6900411), wk = 0.0033898 k( 204) = ( 0.2297297 0.2297297 0.6900411), wk = 0.0033898 k( 205) = ( 0.2162162 0.2162162 0.6900411), wk = 0.0033898 k( 206) = ( 0.2027027 0.2027027 0.6900411), wk = 0.0033898 k( 207) = ( 0.1891892 0.1891892 0.6900411), wk = 0.0033898 k( 208) = ( 0.1756757 0.1756757 0.6900411), wk = 0.0033898 k( 209) = ( 0.1621622 0.1621622 0.6900411), wk = 0.0033898 k( 210) = ( 0.1486486 0.1486486 0.6900411), wk = 0.0033898 k( 211) = ( 0.1351351 0.1351351 0.6900411), wk = 0.0033898 k( 212) = ( 0.1216216 0.1216216 0.6900411), wk = 0.0033898 k( 213) = ( 0.1081081 0.1081081 0.6900411), wk = 0.0033898 k( 214) = ( 0.0945946 0.0945946 0.6900411), wk = 0.0033898 k( 215) = ( 0.0810811 0.0810811 0.6900411), wk = 0.0033898 k( 216) = ( 0.0675676 0.0675676 0.6900411), wk = 0.0033898 k( 217) = ( 0.0540540 0.0540540 0.6900411), wk = 0.0033898 k( 218) = ( 0.0405405 0.0405405 0.6900411), wk = 0.0033898 k( 219) = ( 0.0270270 0.0270270 0.6900411), wk = 0.0033898 k( 220) = ( 0.0135135 0.0135135 0.6900411), wk = 0.0033898 k( 221) = ( 0.0000000 0.0000000 0.6900411), wk = 0.0033898 k( 222) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033898 k( 223) = ( 0.0000000 0.5000000 0.0191678), wk = 0.0033898 k( 224) = ( 0.0000000 0.5000000 0.0383356), wk = 0.0033898 k( 225) = ( 0.0000000 0.5000000 0.0575034), wk = 0.0033898 k( 226) = ( 0.0000000 0.5000000 0.0766712), wk = 0.0033898 k( 227) = ( 0.0000000 0.5000000 0.0958390), wk = 0.0033898 k( 228) = ( 0.0000000 0.5000000 0.1150068), wk = 0.0033898 k( 229) = ( 0.0000000 0.5000000 0.1341747), wk = 0.0033898 k( 230) = ( 0.0000000 0.5000000 0.1533425), wk = 0.0033898 k( 231) = ( 0.0000000 0.5000000 0.1725103), wk = 0.0033898 k( 232) = ( 0.0000000 0.5000000 0.1916781), wk = 0.0033898 k( 233) = ( 0.0000000 0.5000000 0.2108459), wk = 0.0033898 k( 234) = ( 0.0000000 0.5000000 0.2300137), wk = 0.0033898 k( 235) = ( 0.0000000 0.5000000 0.2491815), wk = 0.0033898 k( 236) = ( 0.0000000 0.5000000 0.2683493), wk = 0.0033898 k( 237) = ( 0.0000000 0.5000000 0.2875171), wk = 0.0033898 k( 238) = ( 0.0000000 0.5000000 0.3066849), wk = 0.0033898 k( 239) = ( 0.0000000 0.5000000 0.3258527), wk = 0.0033898 k( 240) = ( 0.0000000 0.5000000 0.3450206), wk = 0.0033898 k( 241) = ( 0.0000000 0.5000000 0.3641884), wk = 0.0033898 k( 242) = ( 0.0000000 0.5000000 0.3833562), wk = 0.0033898 k( 243) = ( 0.0000000 0.5000000 0.4025240), wk = 0.0033898 k( 244) = ( 0.0000000 0.5000000 0.4216918), wk = 0.0033898 k( 245) = ( 0.0000000 0.5000000 0.4408596), wk = 0.0033898 k( 246) = ( 0.0000000 0.5000000 0.4600274), wk = 0.0033898 k( 247) = ( 0.0000000 0.5000000 0.4791952), wk = 0.0033898 k( 248) = ( 0.0000000 0.5000000 0.4983630), wk = 0.0033898 k( 249) = ( 0.0000000 0.5000000 0.5175308), wk = 0.0033898 k( 250) = ( 0.0000000 0.5000000 0.5366986), wk = 0.0033898 k( 251) = ( 0.0000000 0.5000000 0.5558665), wk = 0.0033898 k( 252) = ( 0.0000000 0.5000000 0.5750343), wk = 0.0033898 k( 253) = ( 0.0000000 0.5000000 0.5942021), wk = 0.0033898 k( 254) = ( 0.0000000 0.5000000 0.6133699), wk = 0.0033898 k( 255) = ( 0.0000000 0.5000000 0.6325377), wk = 0.0033898 k( 256) = ( 0.0000000 0.5000000 0.6517055), wk = 0.0033898 k( 257) = ( 0.0000000 0.5000000 0.6708733), wk = 0.0033898 k( 258) = ( 0.0000000 0.5000000 0.6900411), wk = 0.0033898 k( 259) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033898 k( 260) = ( 0.5000000 0.5000000 0.0191678), wk = 0.0033898 k( 261) = ( 0.5000000 0.5000000 0.0383356), wk = 0.0033898 k( 262) = ( 0.5000000 0.5000000 0.0575034), wk = 0.0033898 k( 263) = ( 0.5000000 0.5000000 0.0766712), wk = 0.0033898 k( 264) = ( 0.5000000 0.5000000 0.0958390), wk = 0.0033898 k( 265) = ( 0.5000000 0.5000000 0.1150068), wk = 0.0033898 k( 266) = ( 0.5000000 0.5000000 0.1341747), wk = 0.0033898 k( 267) = ( 0.5000000 0.5000000 0.1533425), wk = 0.0033898 k( 268) = ( 0.5000000 0.5000000 0.1725103), wk = 0.0033898 k( 269) = ( 0.5000000 0.5000000 0.1916781), wk = 0.0033898 k( 270) = ( 0.5000000 0.5000000 0.2108459), wk = 0.0033898 k( 271) = ( 0.5000000 0.5000000 0.2300137), wk = 0.0033898 k( 272) = ( 0.5000000 0.5000000 0.2491815), wk = 0.0033898 k( 273) = ( 0.5000000 0.5000000 0.2683493), wk = 0.0033898 k( 274) = ( 0.5000000 0.5000000 0.2875171), wk = 0.0033898 k( 275) = ( 0.5000000 0.5000000 0.3066849), wk = 0.0033898 k( 276) = ( 0.5000000 0.5000000 0.3258527), wk = 0.0033898 k( 277) = ( 0.5000000 0.5000000 0.3450206), wk = 0.0033898 k( 278) = ( 0.5000000 0.5000000 0.3641884), wk = 0.0033898 k( 279) = ( 0.5000000 0.5000000 0.3833562), wk = 0.0033898 k( 280) = ( 0.5000000 0.5000000 0.4025240), wk = 0.0033898 k( 281) = ( 0.5000000 0.5000000 0.4216918), wk = 0.0033898 k( 282) = ( 0.5000000 0.5000000 0.4408596), wk = 0.0033898 k( 283) = ( 0.5000000 0.5000000 0.4600274), wk = 0.0033898 k( 284) = ( 0.5000000 0.5000000 0.4791952), wk = 0.0033898 k( 285) = ( 0.5000000 0.5000000 0.4983630), wk = 0.0033898 k( 286) = ( 0.5000000 0.5000000 0.5175308), wk = 0.0033898 k( 287) = ( 0.5000000 0.5000000 0.5366986), wk = 0.0033898 k( 288) = ( 0.5000000 0.5000000 0.5558665), wk = 0.0033898 k( 289) = ( 0.5000000 0.5000000 0.5750343), wk = 0.0033898 k( 290) = ( 0.5000000 0.5000000 0.5942021), wk = 0.0033898 k( 291) = ( 0.5000000 0.5000000 0.6133699), wk = 0.0033898 k( 292) = ( 0.5000000 0.5000000 0.6325377), wk = 0.0033898 k( 293) = ( 0.5000000 0.5000000 0.6517055), wk = 0.0033898 k( 294) = ( 0.5000000 0.5000000 0.6708733), wk = 0.0033898 k( 295) = ( 0.5000000 0.5000000 0.6900411), wk = 0.0033898 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 2) = ( 0.0000000 0.0192308 0.0000000), wk = 0.0033898 k( 3) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033898 k( 4) = ( 0.0000000 0.0576923 0.0000000), wk = 0.0033898 k( 5) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033898 k( 6) = ( 0.0000000 0.0961538 -0.0000000), wk = 0.0033898 k( 7) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033898 k( 8) = ( 0.0000000 0.1346154 0.0000000), wk = 0.0033898 k( 9) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033898 k( 10) = ( 0.0000000 0.1730769 0.0000000), wk = 0.0033898 k( 11) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033898 k( 12) = ( 0.0000000 0.2115385 -0.0000000), wk = 0.0033898 k( 13) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033898 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0033898 k( 15) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033898 k( 16) = ( 0.0000000 0.2884615 -0.0000000), wk = 0.0033898 k( 17) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033898 k( 18) = ( 0.0000000 0.3269231 -0.0000000), wk = 0.0033898 k( 19) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033898 k( 20) = ( 0.0000000 0.3653846 0.0000000), wk = 0.0033898 k( 21) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033898 k( 22) = ( 0.0000000 0.4038462 -0.0000000), wk = 0.0033898 k( 23) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033898 k( 24) = ( 0.0000000 0.4423077 0.0000000), wk = 0.0033898 k( 25) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033898 k( 26) = ( 0.0000000 0.4807692 0.0000000), wk = 0.0033898 k( 27) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033898 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033898 k( 29) = ( 0.0192308 0.5000000 -0.0000000), wk = 0.0033898 k( 30) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033898 k( 31) = ( 0.0576923 0.5000000 0.0000000), wk = 0.0033898 k( 32) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033898 k( 33) = ( 0.0961538 0.5000000 0.0000000), wk = 0.0033898 k( 34) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033898 k( 35) = ( 0.1346154 0.5000000 0.0000000), wk = 0.0033898 k( 36) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033898 k( 37) = ( 0.1730769 0.5000000 0.0000000), wk = 0.0033898 k( 38) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033898 k( 39) = ( 0.2115385 0.5000000 0.0000000), wk = 0.0033898 k( 40) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033898 k( 41) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0033898 k( 42) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033898 k( 43) = ( 0.2884615 0.5000000 0.0000000), wk = 0.0033898 k( 44) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033898 k( 45) = ( 0.3269231 0.5000000 -0.0000000), wk = 0.0033898 k( 46) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033898 k( 47) = ( 0.3653846 0.5000000 -0.0000000), wk = 0.0033898 k( 48) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033898 k( 49) = ( 0.4038462 0.5000000 0.0000000), wk = 0.0033898 k( 50) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033898 k( 51) = ( 0.4423077 0.5000000 0.0000000), wk = 0.0033898 k( 52) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033898 k( 53) = ( 0.4807692 0.5000000 0.0000000), wk = 0.0033898 k( 54) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033898 k( 55) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033898 k( 56) = ( 0.4864865 0.4864865 -0.0000000), wk = 0.0033898 k( 57) = ( 0.4729730 0.4729730 0.0000000), wk = 0.0033898 k( 58) = ( 0.4594595 0.4594595 0.0000000), wk = 0.0033898 k( 59) = ( 0.4459459 0.4459459 -0.0000000), wk = 0.0033898 k( 60) = ( 0.4324324 0.4324324 -0.0000000), wk = 0.0033898 k( 61) = ( 0.4189189 0.4189189 0.0000000), wk = 0.0033898 k( 62) = ( 0.4054054 0.4054054 0.0000000), wk = 0.0033898 k( 63) = ( 0.3918919 0.3918919 0.0000000), wk = 0.0033898 k( 64) = ( 0.3783784 0.3783784 0.0000000), wk = 0.0033898 k( 65) = ( 0.3648649 0.3648649 0.0000000), wk = 0.0033898 k( 66) = ( 0.3513514 0.3513514 -0.0000000), wk = 0.0033898 k( 67) = ( 0.3378378 0.3378378 0.0000000), wk = 0.0033898 k( 68) = ( 0.3243243 0.3243243 0.0000000), wk = 0.0033898 k( 69) = ( 0.3108108 0.3108108 -0.0000000), wk = 0.0033898 k( 70) = ( 0.2972973 0.2972973 0.0000000), wk = 0.0033898 k( 71) = ( 0.2837838 0.2837838 0.0000000), wk = 0.0033898 k( 72) = ( 0.2702703 0.2702703 0.0000000), wk = 0.0033898 k( 73) = ( 0.2567568 0.2567568 0.0000000), wk = 0.0033898 k( 74) = ( 0.2432432 0.2432432 0.0000000), wk = 0.0033898 k( 75) = ( 0.2297297 0.2297297 0.0000000), wk = 0.0033898 k( 76) = ( 0.2162162 0.2162162 0.0000000), wk = 0.0033898 k( 77) = ( 0.2027027 0.2027027 0.0000000), wk = 0.0033898 k( 78) = ( 0.1891892 0.1891892 0.0000000), wk = 0.0033898 k( 79) = ( 0.1756757 0.1756757 0.0000000), wk = 0.0033898 k( 80) = ( 0.1621622 0.1621622 0.0000000), wk = 0.0033898 k( 81) = ( 0.1486486 0.1486486 0.0000000), wk = 0.0033898 k( 82) = ( 0.1351351 0.1351351 0.0000000), wk = 0.0033898 k( 83) = ( 0.1216216 0.1216216 0.0000000), wk = 0.0033898 k( 84) = ( 0.1081081 0.1081081 0.0000000), wk = 0.0033898 k( 85) = ( 0.0945946 0.0945946 -0.0000000), wk = 0.0033898 k( 86) = ( 0.0810811 0.0810811 0.0000000), wk = 0.0033898 k( 87) = ( 0.0675676 0.0675676 0.0000000), wk = 0.0033898 k( 88) = ( 0.0540540 0.0540540 0.0000000), wk = 0.0033898 k( 89) = ( 0.0405405 0.0405405 0.0000000), wk = 0.0033898 k( 90) = ( 0.0270270 0.0270270 0.0000000), wk = 0.0033898 k( 91) = ( 0.0135135 0.0135135 0.0000000), wk = 0.0033898 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 94) = ( 0.0000000 0.0000000 0.0138889), wk = 0.0033898 k( 95) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0033898 k( 96) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0033898 k( 97) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0033898 k( 98) = ( 0.0000000 0.0000000 0.0694444), wk = 0.0033898 k( 99) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0033898 k( 100) = ( 0.0000000 0.0000000 0.0972222), wk = 0.0033898 k( 101) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0033898 k( 102) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0033898 k( 103) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0033898 k( 104) = ( 0.0000000 0.0000000 0.1527778), wk = 0.0033898 k( 105) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033898 k( 106) = ( 0.0000000 0.0000000 0.1805556), wk = 0.0033898 k( 107) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0033898 k( 108) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0033898 k( 109) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0033898 k( 110) = ( 0.0000000 0.0000000 0.2361111), wk = 0.0033898 k( 111) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033898 k( 112) = ( 0.0000000 0.0000000 0.2638889), wk = 0.0033898 k( 113) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0033898 k( 114) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0033898 k( 115) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0033898 k( 116) = ( 0.0000000 0.0000000 0.3194444), wk = 0.0033898 k( 117) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033898 k( 118) = ( 0.0000000 0.0000000 0.3472222), wk = 0.0033898 k( 119) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0033898 k( 120) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0033898 k( 121) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0033898 k( 122) = ( 0.0000000 0.0000000 0.4027778), wk = 0.0033898 k( 123) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0033898 k( 124) = ( 0.0000000 0.0000000 0.4305556), wk = 0.0033898 k( 125) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0033898 k( 126) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0033898 k( 127) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0033898 k( 128) = ( 0.0000000 0.0000000 0.4861111), wk = 0.0033898 k( 129) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033898 k( 130) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033898 k( 131) = ( 0.0000000 0.0192308 0.5000000), wk = 0.0033898 k( 132) = ( 0.0000000 0.0384615 0.5000000), wk = 0.0033898 k( 133) = ( 0.0000000 0.0576923 0.5000000), wk = 0.0033898 k( 134) = ( 0.0000000 0.0769231 0.5000000), wk = 0.0033898 k( 135) = ( 0.0000000 0.0961538 0.5000000), wk = 0.0033898 k( 136) = ( 0.0000000 0.1153846 0.5000000), wk = 0.0033898 k( 137) = ( 0.0000000 0.1346154 0.5000000), wk = 0.0033898 k( 138) = ( 0.0000000 0.1538461 0.5000000), wk = 0.0033898 k( 139) = ( 0.0000000 0.1730769 0.5000000), wk = 0.0033898 k( 140) = ( 0.0000000 0.1923077 0.5000000), wk = 0.0033898 k( 141) = ( 0.0000000 0.2115385 0.5000000), wk = 0.0033898 k( 142) = ( 0.0000000 0.2307692 0.5000000), wk = 0.0033898 k( 143) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0033898 k( 144) = ( 0.0000000 0.2692308 0.5000000), wk = 0.0033898 k( 145) = ( 0.0000000 0.2884615 0.5000000), wk = 0.0033898 k( 146) = ( 0.0000000 0.3076923 0.5000000), wk = 0.0033898 k( 147) = ( 0.0000000 0.3269231 0.5000000), wk = 0.0033898 k( 148) = ( 0.0000000 0.3461538 0.5000000), wk = 0.0033898 k( 149) = ( 0.0000000 0.3653846 0.5000000), wk = 0.0033898 k( 150) = ( 0.0000000 0.3846154 0.5000000), wk = 0.0033898 k( 151) = ( 0.0000000 0.4038462 0.5000000), wk = 0.0033898 k( 152) = ( 0.0000000 0.4230769 0.5000000), wk = 0.0033898 k( 153) = ( 0.0000000 0.4423077 0.5000000), wk = 0.0033898 k( 154) = ( 0.0000000 0.4615385 0.5000000), wk = 0.0033898 k( 155) = ( 0.0000000 0.4807692 0.5000000), wk = 0.0033898 k( 156) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033898 k( 157) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033898 k( 158) = ( 0.0192308 0.5000000 0.5000000), wk = 0.0033898 k( 159) = ( 0.0384615 0.5000000 0.5000000), wk = 0.0033898 k( 160) = ( 0.0576923 0.5000000 0.5000000), wk = 0.0033898 k( 161) = ( 0.0769231 0.5000000 0.5000000), wk = 0.0033898 k( 162) = ( 0.0961538 0.5000000 0.5000000), wk = 0.0033898 k( 163) = ( 0.1153846 0.5000000 0.5000000), wk = 0.0033898 k( 164) = ( 0.1346154 0.5000000 0.5000000), wk = 0.0033898 k( 165) = ( 0.1538461 0.5000000 0.5000000), wk = 0.0033898 k( 166) = ( 0.1730769 0.5000000 0.5000000), wk = 0.0033898 k( 167) = ( 0.1923077 0.5000000 0.5000000), wk = 0.0033898 k( 168) = ( 0.2115385 0.5000000 0.5000000), wk = 0.0033898 k( 169) = ( 0.2307692 0.5000000 0.5000000), wk = 0.0033898 k( 170) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0033898 k( 171) = ( 0.2692308 0.5000000 0.5000000), wk = 0.0033898 k( 172) = ( 0.2884615 0.5000000 0.5000000), wk = 0.0033898 k( 173) = ( 0.3076923 0.5000000 0.5000000), wk = 0.0033898 k( 174) = ( 0.3269231 0.5000000 0.5000000), wk = 0.0033898 k( 175) = ( 0.3461538 0.5000000 0.5000000), wk = 0.0033898 k( 176) = ( 0.3653846 0.5000000 0.5000000), wk = 0.0033898 k( 177) = ( 0.3846154 0.5000000 0.5000000), wk = 0.0033898 k( 178) = ( 0.4038462 0.5000000 0.5000000), wk = 0.0033898 k( 179) = ( 0.4230769 0.5000000 0.5000000), wk = 0.0033898 k( 180) = ( 0.4423077 0.5000000 0.5000000), wk = 0.0033898 k( 181) = ( 0.4615385 0.5000000 0.5000000), wk = 0.0033898 k( 182) = ( 0.4807692 0.5000000 0.5000000), wk = 0.0033898 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033898 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033898 k( 185) = ( 0.4864865 0.4864865 0.5000000), wk = 0.0033898 k( 186) = ( 0.4729730 0.4729730 0.5000000), wk = 0.0033898 k( 187) = ( 0.4594595 0.4594595 0.5000000), wk = 0.0033898 k( 188) = ( 0.4459459 0.4459459 0.5000000), wk = 0.0033898 k( 189) = ( 0.4324324 0.4324324 0.5000000), wk = 0.0033898 k( 190) = ( 0.4189189 0.4189189 0.5000000), wk = 0.0033898 k( 191) = ( 0.4054054 0.4054054 0.5000000), wk = 0.0033898 k( 192) = ( 0.3918919 0.3918919 0.5000000), wk = 0.0033898 k( 193) = ( 0.3783784 0.3783784 0.5000000), wk = 0.0033898 k( 194) = ( 0.3648649 0.3648649 0.5000000), wk = 0.0033898 k( 195) = ( 0.3513514 0.3513514 0.5000000), wk = 0.0033898 k( 196) = ( 0.3378378 0.3378378 0.5000000), wk = 0.0033898 k( 197) = ( 0.3243243 0.3243243 0.5000000), wk = 0.0033898 k( 198) = ( 0.3108108 0.3108108 0.5000000), wk = 0.0033898 k( 199) = ( 0.2972973 0.2972973 0.5000000), wk = 0.0033898 k( 200) = ( 0.2837838 0.2837838 0.5000000), wk = 0.0033898 k( 201) = ( 0.2702703 0.2702703 0.5000000), wk = 0.0033898 k( 202) = ( 0.2567568 0.2567568 0.5000000), wk = 0.0033898 k( 203) = ( 0.2432432 0.2432432 0.5000000), wk = 0.0033898 k( 204) = ( 0.2297297 0.2297297 0.5000000), wk = 0.0033898 k( 205) = ( 0.2162162 0.2162162 0.5000000), wk = 0.0033898 k( 206) = ( 0.2027027 0.2027027 0.5000000), wk = 0.0033898 k( 207) = ( 0.1891892 0.1891892 0.5000000), wk = 0.0033898 k( 208) = ( 0.1756757 0.1756757 0.5000000), wk = 0.0033898 k( 209) = ( 0.1621622 0.1621622 0.5000000), wk = 0.0033898 k( 210) = ( 0.1486486 0.1486486 0.5000000), wk = 0.0033898 k( 211) = ( 0.1351351 0.1351351 0.5000000), wk = 0.0033898 k( 212) = ( 0.1216216 0.1216216 0.5000000), wk = 0.0033898 k( 213) = ( 0.1081081 0.1081081 0.5000000), wk = 0.0033898 k( 214) = ( 0.0945946 0.0945946 0.5000000), wk = 0.0033898 k( 215) = ( 0.0810811 0.0810811 0.5000000), wk = 0.0033898 k( 216) = ( 0.0675676 0.0675676 0.5000000), wk = 0.0033898 k( 217) = ( 0.0540540 0.0540540 0.5000000), wk = 0.0033898 k( 218) = ( 0.0405405 0.0405405 0.5000000), wk = 0.0033898 k( 219) = ( 0.0270270 0.0270270 0.5000000), wk = 0.0033898 k( 220) = ( 0.0135135 0.0135135 0.5000000), wk = 0.0033898 k( 221) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033898 k( 222) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033898 k( 223) = ( 0.0000000 0.5000000 0.0138889), wk = 0.0033898 k( 224) = ( 0.0000000 0.5000000 0.0277778), wk = 0.0033898 k( 225) = ( 0.0000000 0.5000000 0.0416667), wk = 0.0033898 k( 226) = ( 0.0000000 0.5000000 0.0555556), wk = 0.0033898 k( 227) = ( 0.0000000 0.5000000 0.0694444), wk = 0.0033898 k( 228) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0033898 k( 229) = ( 0.0000000 0.5000000 0.0972222), wk = 0.0033898 k( 230) = ( 0.0000000 0.5000000 0.1111111), wk = 0.0033898 k( 231) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0033898 k( 232) = ( 0.0000000 0.5000000 0.1388889), wk = 0.0033898 k( 233) = ( 0.0000000 0.5000000 0.1527778), wk = 0.0033898 k( 234) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0033898 k( 235) = ( 0.0000000 0.5000000 0.1805556), wk = 0.0033898 k( 236) = ( 0.0000000 0.5000000 0.1944444), wk = 0.0033898 k( 237) = ( 0.0000000 0.5000000 0.2083333), wk = 0.0033898 k( 238) = ( 0.0000000 0.5000000 0.2222222), wk = 0.0033898 k( 239) = ( 0.0000000 0.5000000 0.2361111), wk = 0.0033898 k( 240) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0033898 k( 241) = ( 0.0000000 0.5000000 0.2638889), wk = 0.0033898 k( 242) = ( 0.0000000 0.5000000 0.2777778), wk = 0.0033898 k( 243) = ( 0.0000000 0.5000000 0.2916667), wk = 0.0033898 k( 244) = ( 0.0000000 0.5000000 0.3055556), wk = 0.0033898 k( 245) = ( 0.0000000 0.5000000 0.3194444), wk = 0.0033898 k( 246) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0033898 k( 247) = ( 0.0000000 0.5000000 0.3472222), wk = 0.0033898 k( 248) = ( 0.0000000 0.5000000 0.3611111), wk = 0.0033898 k( 249) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0033898 k( 250) = ( 0.0000000 0.5000000 0.3888889), wk = 0.0033898 k( 251) = ( 0.0000000 0.5000000 0.4027778), wk = 0.0033898 k( 252) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0033898 k( 253) = ( 0.0000000 0.5000000 0.4305556), wk = 0.0033898 k( 254) = ( 0.0000000 0.5000000 0.4444444), wk = 0.0033898 k( 255) = ( 0.0000000 0.5000000 0.4583333), wk = 0.0033898 k( 256) = ( 0.0000000 0.5000000 0.4722222), wk = 0.0033898 k( 257) = ( 0.0000000 0.5000000 0.4861111), wk = 0.0033898 k( 258) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033898 k( 259) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033898 k( 260) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0033898 k( 261) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0033898 k( 262) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0033898 k( 263) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0033898 k( 264) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0033898 k( 265) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0033898 k( 266) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0033898 k( 267) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0033898 k( 268) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0033898 k( 269) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0033898 k( 270) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0033898 k( 271) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033898 k( 272) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0033898 k( 273) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0033898 k( 274) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0033898 k( 275) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0033898 k( 276) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0033898 k( 277) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0033898 k( 278) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0033898 k( 279) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0033898 k( 280) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0033898 k( 281) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0033898 k( 282) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0033898 k( 283) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033898 k( 284) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0033898 k( 285) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0033898 k( 286) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0033898 k( 287) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0033898 k( 288) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0033898 k( 289) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0033898 k( 290) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0033898 k( 291) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0033898 k( 292) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0033898 k( 293) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0033898 k( 294) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0033898 k( 295) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033898 Dense grid: 69425 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 51593 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 356, 40) NL pseudopotentials 0.30 Mb ( 178, 112) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1928) G-vector shells 0.01 Mb ( 900) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 356, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) The potential is recalculated from file : ./PH4Br.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.1 secs Computing kpt #: 2 total cpu time spent up to now is 4.6 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 5.6 secs Computing kpt #: 5 total cpu time spent up to now is 6.1 secs Computing kpt #: 6 total cpu time spent up to now is 6.6 secs Computing kpt #: 7 total cpu time spent up to now is 7.1 secs Computing kpt #: 8 total cpu time spent up to now is 7.6 secs Computing kpt #: 9 total cpu time spent up to now is 8.1 secs Computing kpt #: 10 total cpu time spent up to now is 8.6 secs Computing kpt #: 11 total cpu time spent up to now is 9.1 secs Computing kpt #: 12 total cpu time spent up to now is 9.6 secs Computing kpt #: 13 total cpu time spent up to now is 10.0 secs Computing kpt #: 14 total cpu time spent up to now is 10.5 secs Computing kpt #: 15 total cpu time spent up to now is 11.0 secs Computing kpt #: 16 total cpu time spent up to now is 11.5 secs Computing kpt #: 17 total cpu time spent up to now is 12.1 secs Computing kpt #: 18 total cpu time spent up to now is 12.7 secs Computing kpt #: 19 total cpu time spent up to now is 13.1 secs Computing kpt #: 20 total cpu time spent up to now is 13.6 secs Computing kpt #: 21 total cpu time spent up to now is 14.2 secs Computing kpt #: 22 total cpu time spent up to now is 14.8 secs Computing kpt #: 23 total cpu time spent up to now is 15.4 secs Computing kpt #: 24 total cpu time spent up to now is 16.0 secs Computing kpt #: 25 total cpu time spent up to now is 16.5 secs Computing kpt #: 26 total cpu time spent up to now is 17.0 secs Computing kpt #: 27 total cpu time spent up to now is 17.5 secs Computing kpt #: 28 total cpu time spent up to now is 18.0 secs Computing kpt #: 29 total cpu time spent up to now is 18.5 secs Computing kpt #: 30 total cpu time spent up to now is 19.0 secs Computing kpt #: 31 total cpu time spent up to now is 19.5 secs Computing kpt #: 32 total cpu time spent up to now is 20.0 secs Computing kpt #: 33 total cpu time spent up to now is 20.5 secs Computing kpt #: 34 total cpu time spent up to now is 20.9 secs Computing kpt #: 35 total cpu time spent up to now is 21.4 secs Computing kpt #: 36 total cpu time spent up to now is 21.9 secs Computing kpt #: 37 total cpu time spent up to now is 22.4 secs Computing kpt #: 38 total cpu time spent up to now is 22.9 secs Computing kpt #: 39 total cpu time spent up to now is 23.4 secs Computing kpt #: 40 total cpu time spent up to now is 23.9 secs Computing kpt #: 41 total cpu time spent up to now is 24.5 secs Computing kpt #: 42 total cpu time spent up to now is 25.0 secs Computing kpt #: 43 total cpu time spent up to now is 25.6 secs Computing kpt #: 44 total cpu time spent up to now is 26.2 secs Computing kpt #: 45 total cpu time spent up to now is 26.8 secs Computing kpt #: 46 total cpu time spent up to now is 27.5 secs Computing kpt #: 47 total cpu time spent up to now is 28.2 secs Computing kpt #: 48 total cpu time spent up to now is 28.8 secs Computing kpt #: 49 total cpu time spent up to now is 29.5 secs Computing kpt #: 50 total cpu time spent up to now is 30.2 secs Computing kpt #: 51 total cpu time spent up to now is 31.1 secs Computing kpt #: 52 total cpu time spent up to now is 31.9 secs Computing kpt #: 53 total cpu time spent up to now is 32.6 secs Computing kpt #: 54 total cpu time spent up to now is 33.2 secs Computing kpt #: 55 total cpu time spent up to now is 33.9 secs Computing kpt #: 56 total cpu time spent up to now is 34.7 secs Computing kpt #: 57 total cpu time spent up to now is 35.5 secs Computing kpt #: 58 total cpu time spent up to now is 36.5 secs Computing kpt #: 59 total cpu time spent up to now is 37.6 secs Computing kpt #: 60 total cpu time spent up to now is 38.5 secs Computing kpt #: 61 total cpu time spent up to now is 39.3 secs Computing kpt #: 62 total cpu time spent up to now is 40.2 secs Computing kpt #: 63 total cpu time spent up to now is 41.0 secs Computing kpt #: 64 total cpu time spent up to now is 41.9 secs Computing kpt #: 65 total cpu time spent up to now is 42.7 secs Computing kpt #: 66 total cpu time spent up to now is 43.6 secs Computing kpt #: 67 total cpu time spent up to now is 44.4 secs Computing kpt #: 68 total cpu time spent up to now is 45.1 secs Computing kpt #: 69 total cpu time spent up to now is 46.1 secs Computing kpt #: 70 total cpu time spent up to now is 47.0 secs Computing kpt #: 71 total cpu time spent up to now is 47.7 secs Computing kpt #: 72 total cpu time spent up to now is 48.4 secs Computing kpt #: 73 total cpu time spent up to now is 49.0 secs Computing kpt #: 74 total cpu time spent up to now is 49.5 secs Computing kpt #: 75 total cpu time spent up to now is 50.0 secs Computing kpt #: 76 total cpu time spent up to now is 50.5 secs Computing kpt #: 77 total cpu time spent up to now is 51.0 secs Computing kpt #: 78 total cpu time spent up to now is 51.5 secs Computing kpt #: 79 total cpu time spent up to now is 51.9 secs Computing kpt #: 80 total cpu time spent up to now is 52.4 secs Computing kpt #: 81 total cpu time spent up to now is 52.9 secs Computing kpt #: 82 total cpu time spent up to now is 53.4 secs Computing kpt #: 83 total cpu time spent up to now is 53.9 secs Computing kpt #: 84 total cpu time spent up to now is 54.4 secs Computing kpt #: 85 total cpu time spent up to now is 54.9 secs Computing kpt #: 86 total cpu time spent up to now is 55.4 secs Computing kpt #: 87 total cpu time spent up to now is 55.9 secs Computing kpt #: 88 total cpu time spent up to now is 56.3 secs Computing kpt #: 89 total cpu time spent up to now is 56.8 secs Computing kpt #: 90 total cpu time spent up to now is 57.3 secs Computing kpt #: 91 total cpu time spent up to now is 57.8 secs Computing kpt #: 92 total cpu time spent up to now is 58.3 secs Computing kpt #: 93 total cpu time spent up to now is 58.8 secs Computing kpt #: 94 total cpu time spent up to now is 59.4 secs Computing kpt #: 95 total cpu time spent up to now is 59.8 secs Computing kpt #: 96 total cpu time spent up to now is 60.3 secs Computing kpt #: 97 total cpu time spent up to now is 60.8 secs Computing kpt #: 98 total cpu time spent up to now is 61.3 secs Computing kpt #: 99 total cpu time spent up to now is 61.8 secs Computing kpt #: 100 total cpu time spent up to now is 62.3 secs Computing kpt #: 101 total cpu time spent up to now is 62.8 secs Computing kpt #: 102 total cpu time spent up to now is 63.3 secs Computing kpt #: 103 total cpu time spent up to now is 63.8 secs Computing kpt #: 104 total cpu time spent up to now is 64.4 secs Computing kpt #: 105 total cpu time spent up to now is 64.9 secs Computing kpt #: 106 total cpu time spent up to now is 65.4 secs Computing kpt #: 107 total cpu time spent up to now is 65.9 secs Computing kpt #: 108 total cpu time spent up to now is 66.4 secs Computing kpt #: 109 total cpu time spent up to now is 66.8 secs Computing kpt #: 110 total cpu time spent up to now is 67.3 secs Computing kpt #: 111 total cpu time spent up to now is 68.3 secs Computing kpt #: 112 total cpu time spent up to now is 69.2 secs Computing kpt #: 113 total cpu time spent up to now is 70.0 secs Computing kpt #: 114 total cpu time spent up to now is 70.7 secs Computing kpt #: 115 total cpu time spent up to now is 71.5 secs Computing kpt #: 116 total cpu time spent up to now is 72.3 secs Computing kpt #: 117 total cpu time spent up to now is 73.1 secs Computing kpt #: 118 total cpu time spent up to now is 73.8 secs Computing kpt #: 119 total cpu time spent up to now is 74.5 secs Computing kpt #: 120 total cpu time spent up to now is 75.1 secs Computing kpt #: 121 total cpu time spent up to now is 75.7 secs Computing kpt #: 122 total cpu time spent up to now is 76.4 secs Computing kpt #: 123 total cpu time spent up to now is 77.0 secs Computing kpt #: 124 total cpu time spent up to now is 78.6 secs Computing kpt #: 125 total cpu time spent up to now is 79.2 secs Computing kpt #: 126 total cpu time spent up to now is 79.8 secs Computing kpt #: 127 total cpu time spent up to now is 80.6 secs Computing kpt #: 128 total cpu time spent up to now is 81.2 secs Computing kpt #: 129 total cpu time spent up to now is 81.8 secs Computing kpt #: 130 total cpu time spent up to now is 82.5 secs Computing kpt #: 131 total cpu time spent up to now is 83.0 secs Computing kpt #: 132 total cpu time spent up to now is 83.6 secs Computing kpt #: 133 total cpu time spent up to now is 84.2 secs Computing kpt #: 134 total cpu time spent up to now is 84.7 secs Computing kpt #: 135 total cpu time spent up to now is 85.3 secs Computing kpt #: 136 total cpu time spent up to now is 85.8 secs Computing kpt #: 137 total cpu time spent up to now is 86.4 secs Computing kpt #: 138 total cpu time spent up to now is 87.0 secs Computing kpt #: 139 total cpu time spent up to now is 87.6 secs Computing kpt #: 140 total cpu time spent up to now is 88.1 secs Computing kpt #: 141 total cpu time spent up to now is 88.7 secs Computing kpt #: 142 total cpu time spent up to now is 89.3 secs Computing kpt #: 143 total cpu time spent up to now is 89.8 secs Computing kpt #: 144 total cpu time spent up to now is 90.4 secs Computing kpt #: 145 total cpu time spent up to now is 91.0 secs Computing kpt #: 146 total cpu time spent up to now is 91.6 secs Computing kpt #: 147 total cpu time spent up to now is 92.0 secs Computing kpt #: 148 total cpu time spent up to now is 92.5 secs Computing kpt #: 149 total cpu time spent up to now is 93.0 secs Computing kpt #: 150 total cpu time spent up to now is 93.5 secs Computing kpt #: 151 total cpu time spent up to now is 94.0 secs Computing kpt #: 152 total cpu time spent up to now is 94.5 secs Computing kpt #: 153 total cpu time spent up to now is 94.9 secs Computing kpt #: 154 total cpu time spent up to now is 95.4 secs Computing kpt #: 155 total cpu time spent up to now is 95.9 secs Computing kpt #: 156 total cpu time spent up to now is 96.3 secs Computing kpt #: 157 total cpu time spent up to now is 96.8 secs Computing kpt #: 158 total cpu time spent up to now is 97.3 secs Computing kpt #: 159 total cpu time spent up to now is 97.7 secs Computing kpt #: 160 total cpu time spent up to now is 98.2 secs Computing kpt #: 161 total cpu time spent up to now is 98.7 secs Computing kpt #: 162 total cpu time spent up to now is 99.1 secs Computing kpt #: 163 total cpu time spent up to now is 99.6 secs Computing kpt #: 164 total cpu time spent up to now is 100.0 secs Computing kpt #: 165 total cpu time spent up to now is 100.5 secs Computing kpt #: 166 total cpu time spent up to now is 101.0 secs Computing kpt #: 167 total cpu time spent up to now is 101.4 secs Computing kpt #: 168 total cpu time spent up to now is 101.9 secs Computing kpt #: 169 total cpu time spent up to now is 102.3 secs Computing kpt #: 170 total cpu time spent up to now is 102.8 secs Computing kpt #: 171 total cpu time spent up to now is 103.2 secs Computing kpt #: 172 total cpu time spent up to now is 103.7 secs Computing kpt #: 173 total cpu time spent up to now is 104.1 secs Computing kpt #: 174 total cpu time spent up to now is 104.6 secs Computing kpt #: 175 total cpu time spent up to now is 105.0 secs Computing kpt #: 176 total cpu time spent up to now is 105.5 secs Computing kpt #: 177 total cpu time spent up to now is 106.0 secs Computing kpt #: 178 total cpu time spent up to now is 106.4 secs Computing kpt #: 179 total cpu time spent up to now is 106.9 secs Computing kpt #: 180 total cpu time spent up to now is 107.4 secs Computing kpt #: 181 total cpu time spent up to now is 107.9 secs Computing kpt #: 182 total cpu time spent up to now is 108.4 secs Computing kpt #: 183 total cpu time spent up to now is 109.0 secs Computing kpt #: 184 total cpu time spent up to now is 109.5 secs Computing kpt #: 185 total cpu time spent up to now is 110.1 secs Computing kpt #: 186 total cpu time spent up to now is 110.7 secs Computing kpt #: 187 total cpu time spent up to now is 111.2 secs Computing kpt #: 188 total cpu time spent up to now is 111.7 secs Computing kpt #: 189 total cpu time spent up to now is 112.2 secs Computing kpt #: 190 total cpu time spent up to now is 112.7 secs Computing kpt #: 191 total cpu time spent up to now is 113.2 secs Computing kpt #: 192 total cpu time spent up to now is 113.7 secs Computing kpt #: 193 total cpu time spent up to now is 114.2 secs Computing kpt #: 194 total cpu time spent up to now is 114.7 secs Computing kpt #: 195 total cpu time spent up to now is 115.2 secs Computing kpt #: 196 total cpu time spent up to now is 115.7 secs Computing kpt #: 197 total cpu time spent up to now is 116.2 secs Computing kpt #: 198 total cpu time spent up to now is 116.7 secs Computing kpt #: 199 total cpu time spent up to now is 117.3 secs Computing kpt #: 200 total cpu time spent up to now is 117.8 secs Computing kpt #: 201 total cpu time spent up to now is 118.3 secs Computing kpt #: 202 total cpu time spent up to now is 118.8 secs Computing kpt #: 203 total cpu time spent up to now is 119.4 secs Computing kpt #: 204 total cpu time spent up to now is 119.9 secs Computing kpt #: 205 total cpu time spent up to now is 120.4 secs Computing kpt #: 206 total cpu time spent up to now is 121.0 secs Computing kpt #: 207 total cpu time spent up to now is 121.5 secs Computing kpt #: 208 total cpu time spent up to now is 122.1 secs Computing kpt #: 209 total cpu time spent up to now is 122.6 secs Computing kpt #: 210 total cpu time spent up to now is 123.2 secs Computing kpt #: 211 total cpu time spent up to now is 123.7 secs Computing kpt #: 212 total cpu time spent up to now is 124.3 secs Computing kpt #: 213 total cpu time spent up to now is 124.8 secs Computing kpt #: 214 total cpu time spent up to now is 125.4 secs Computing kpt #: 215 total cpu time spent up to now is 126.0 secs Computing kpt #: 216 total cpu time spent up to now is 126.5 secs Computing kpt #: 217 total cpu time spent up to now is 127.0 secs Computing kpt #: 218 total cpu time spent up to now is 127.6 secs Computing kpt #: 219 total cpu time spent up to now is 128.2 secs Computing kpt #: 220 total cpu time spent up to now is 128.7 secs Computing kpt #: 221 total cpu time spent up to now is 129.4 secs Computing kpt #: 222 total cpu time spent up to now is 129.9 secs Computing kpt #: 223 total cpu time spent up to now is 130.4 secs Computing kpt #: 224 total cpu time spent up to now is 130.8 secs Computing kpt #: 225 total cpu time spent up to now is 131.3 secs Computing kpt #: 226 total cpu time spent up to now is 131.8 secs Computing kpt #: 227 total cpu time spent up to now is 132.4 secs Computing kpt #: 228 total cpu time spent up to now is 132.9 secs Computing kpt #: 229 total cpu time spent up to now is 133.5 secs Computing kpt #: 230 total cpu time spent up to now is 134.1 secs Computing kpt #: 231 total cpu time spent up to now is 134.6 secs Computing kpt #: 232 total cpu time spent up to now is 135.2 secs Computing kpt #: 233 total cpu time spent up to now is 135.8 secs Computing kpt #: 234 total cpu time spent up to now is 136.4 secs Computing kpt #: 235 total cpu time spent up to now is 137.1 secs Computing kpt #: 236 total cpu time spent up to now is 137.7 secs Computing kpt #: 237 total cpu time spent up to now is 138.2 secs Computing kpt #: 238 total cpu time spent up to now is 138.8 secs Computing kpt #: 239 total cpu time spent up to now is 139.4 secs Computing kpt #: 240 total cpu time spent up to now is 139.9 secs Computing kpt #: 241 total cpu time spent up to now is 140.6 secs Computing kpt #: 242 total cpu time spent up to now is 141.2 secs Computing kpt #: 243 total cpu time spent up to now is 141.7 secs Computing kpt #: 244 total cpu time spent up to now is 142.2 secs Computing kpt #: 245 total cpu time spent up to now is 142.7 secs Computing kpt #: 246 total cpu time spent up to now is 143.2 secs Computing kpt #: 247 total cpu time spent up to now is 143.7 secs Computing kpt #: 248 total cpu time spent up to now is 144.2 secs Computing kpt #: 249 total cpu time spent up to now is 144.7 secs Computing kpt #: 250 total cpu time spent up to now is 145.2 secs Computing kpt #: 251 total cpu time spent up to now is 145.7 secs Computing kpt #: 252 total cpu time spent up to now is 146.1 secs Computing kpt #: 253 total cpu time spent up to now is 146.6 secs Computing kpt #: 254 total cpu time spent up to now is 147.1 secs Computing kpt #: 255 total cpu time spent up to now is 147.6 secs Computing kpt #: 256 total cpu time spent up to now is 148.0 secs Computing kpt #: 257 total cpu time spent up to now is 148.5 secs Computing kpt #: 258 total cpu time spent up to now is 149.0 secs Computing kpt #: 259 total cpu time spent up to now is 149.6 secs Computing kpt #: 260 total cpu time spent up to now is 150.3 secs Computing kpt #: 261 total cpu time spent up to now is 151.0 secs Computing kpt #: 262 total cpu time spent up to now is 151.8 secs Computing kpt #: 263 total cpu time spent up to now is 152.7 secs Computing kpt #: 264 total cpu time spent up to now is 154.2 secs Computing kpt #: 265 total cpu time spent up to now is 155.5 secs Computing kpt #: 266 total cpu time spent up to now is 156.7 secs Computing kpt #: 267 total cpu time spent up to now is 157.5 secs Computing kpt #: 268 total cpu time spent up to now is 158.3 secs Computing kpt #: 269 total cpu time spent up to now is 159.0 secs Computing kpt #: 270 total cpu time spent up to now is 159.8 secs Computing kpt #: 271 total cpu time spent up to now is 160.6 secs Computing kpt #: 272 total cpu time spent up to now is 161.3 secs Computing kpt #: 273 total cpu time spent up to now is 161.9 secs Computing kpt #: 274 total cpu time spent up to now is 162.5 secs Computing kpt #: 275 total cpu time spent up to now is 163.1 secs Computing kpt #: 276 total cpu time spent up to now is 163.7 secs Computing kpt #: 277 total cpu time spent up to now is 164.3 secs Computing kpt #: 278 total cpu time spent up to now is 164.9 secs Computing kpt #: 279 total cpu time spent up to now is 165.5 secs Computing kpt #: 280 total cpu time spent up to now is 166.0 secs Computing kpt #: 281 total cpu time spent up to now is 166.5 secs Computing kpt #: 282 total cpu time spent up to now is 167.1 secs Computing kpt #: 283 total cpu time spent up to now is 167.7 secs Computing kpt #: 284 total cpu time spent up to now is 168.2 secs Computing kpt #: 285 total cpu time spent up to now is 168.7 secs Computing kpt #: 286 total cpu time spent up to now is 169.2 secs Computing kpt #: 287 total cpu time spent up to now is 169.7 secs Computing kpt #: 288 total cpu time spent up to now is 170.2 secs Computing kpt #: 289 total cpu time spent up to now is 170.8 secs Computing kpt #: 290 total cpu time spent up to now is 171.4 secs Computing kpt #: 291 total cpu time spent up to now is 171.9 secs Computing kpt #: 292 total cpu time spent up to now is 172.4 secs Computing kpt #: 293 total cpu time spent up to now is 173.0 secs Computing kpt #: 294 total cpu time spent up to now is 173.6 secs Computing kpt #: 295 total cpu time spent up to now is 174.1 secs ethr = 3.13E-08, avg # of iterations = 26.0 total cpu time spent up to now is 174.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -11.9194 -11.9194 -11.2135 -11.2135 -10.7266 -10.7266 -10.3445 -10.3445 -4.6048 -4.6048 -4.5987 -4.5987 -4.1585 -4.1585 -3.9517 -3.9517 -3.9245 -3.9245 -3.6344 -3.6344 0.5416 0.5416 0.7695 0.7695 0.9539 0.9539 1.0147 1.0147 1.2270 1.2270 1.2732 1.2732 5.4833 5.4833 5.5791 5.5791 6.3936 6.3936 6.4143 6.4143 k = 0.0000 0.0192-0.0000 ( 6435 PWs) bands (ev): -11.9187 -11.9187 -11.2137 -11.2137 -10.7269 -10.7269 -10.3451 -10.3451 -4.6039 -4.6039 -4.5977 -4.5977 -4.1579 -4.1579 -3.9520 -3.9520 -3.9249 -3.9249 -3.6345 -3.6345 0.5408 0.5408 0.7680 0.7680 0.9536 0.9536 1.0139 1.0139 1.2264 1.2264 1.2723 1.2723 5.4856 5.4856 5.5817 5.5817 6.3933 6.3933 6.4138 6.4138 k = 0.0000 0.0385-0.0000 ( 6431 PWs) bands (ev): -11.9167 -11.9167 -11.2144 -11.2144 -10.7280 -10.7280 -10.3469 -10.3469 -4.6014 -4.6014 -4.5944 -4.5944 -4.1561 -4.1561 -3.9530 -3.9530 -3.9258 -3.9258 -3.6350 -3.6350 0.5383 0.5383 0.7635 0.7635 0.9526 0.9526 1.0113 1.0113 1.2244 1.2244 1.2698 1.2698 5.4925 5.4925 5.5897 5.5897 6.3926 6.3926 6.4128 6.4128 k = 0.0000 0.0577-0.0000 ( 6437 PWs) bands (ev): -11.9133 -11.9133 -11.2154 -11.2154 -10.7298 -10.7298 -10.3499 -10.3499 -4.5980 -4.5980 -4.5884 -4.5884 -4.1531 -4.1531 -3.9548 -3.9548 -3.9272 -3.9272 -3.6358 -3.6358 0.5343 0.5343 0.7562 0.7562 0.9509 0.9509 1.0072 1.0072 1.2210 1.2210 1.2656 1.2656 5.5037 5.5037 5.6029 5.6029 6.3920 6.3920 6.4116 6.4116 k = 0.0000 0.0769-0.0000 ( 6439 PWs) bands (ev): -11.9086 -11.9086 -11.2170 -11.2170 -10.7321 -10.7321 -10.3541 -10.3541 -4.5938 -4.5938 -4.5794 -4.5794 -4.1489 -4.1489 -3.9576 -3.9576 -3.9288 -3.9288 -3.6369 -3.6369 0.5287 0.5287 0.7460 0.7460 0.9483 0.9483 1.0021 1.0021 1.2161 1.2161 1.2601 1.2601 5.5191 5.5191 5.6213 5.6213 6.3920 6.3920 6.4110 6.4110 k = 0.0000 0.0962-0.0000 ( 6435 PWs) bands (ev): -11.9026 -11.9026 -11.2191 -11.2191 -10.7349 -10.7349 -10.3594 -10.3594 -4.5886 -4.5886 -4.5678 -4.5678 -4.1435 -4.1435 -3.9617 -3.9617 -3.9305 -3.9305 -3.6384 -3.6384 0.5215 0.5215 0.7331 0.7331 0.9445 0.9445 0.9962 0.9962 1.2097 1.2097 1.2533 1.2533 5.5382 5.5382 5.6447 5.6447 6.3932 6.3932 6.4116 6.4116 k = 0.0000 0.1154-0.0000 ( 6451 PWs) bands (ev): -11.8953 -11.8953 -11.2220 -11.2220 -10.7380 -10.7380 -10.3659 -10.3659 -4.5826 -4.5826 -4.5537 -4.5537 -4.1370 -4.1370 -3.9673 -3.9673 -3.9322 -3.9322 -3.6401 -3.6401 0.5128 0.5128 0.7176 0.7176 0.9396 0.9396 0.9900 0.9900 1.2017 1.2017 1.2457 1.2457 5.5607 5.5607 5.6730 5.6730 6.3960 6.3960 6.4138 6.4138 k = 0.0000 0.1346-0.0000 ( 6443 PWs) bands (ev): -11.8867 -11.8867 -11.2256 -11.2256 -10.7412 -10.7412 -10.3734 -10.3734 -4.5755 -4.5755 -4.5374 -4.5374 -4.1292 -4.1292 -3.9743 -3.9743 -3.9338 -3.9338 -3.6421 -3.6421 0.5027 0.5027 0.6998 0.6998 0.9333 0.9333 0.9840 0.9840 1.1921 1.1921 1.2373 1.2373 5.5861 5.5861 5.7059 5.7059 6.4004 6.4004 6.4180 6.4180 k = 0.0000 0.1538-0.0000 ( 6444 PWs) bands (ev): -11.8768 -11.8768 -11.2302 -11.2302 -10.7444 -10.7444 -10.3820 -10.3820 -4.5674 -4.5674 -4.5190 -4.5190 -4.1203 -4.1203 -3.9827 -3.9827 -3.9356 -3.9356 -3.6445 -3.6445 0.4913 0.4913 0.6797 0.6797 0.9258 0.9258 0.9784 0.9784 1.1810 1.1810 1.2285 1.2285 5.6139 5.6139 5.7432 5.7432 6.4062 6.4062 6.4248 6.4248 k = 0.0000 0.1731-0.0000 ( 6444 PWs) bands (ev): -11.8657 -11.8657 -11.2359 -11.2359 -10.7472 -10.7472 -10.3916 -10.3916 -4.5583 -4.5583 -4.4988 -4.4988 -4.1103 -4.1103 -3.9924 -3.9924 -3.9376 -3.9376 -3.6471 -3.6471 0.4787 0.4787 0.6577 0.6577 0.9173 0.9173 0.9731 0.9731 1.1687 1.1687 1.2194 1.2194 5.6435 5.6435 5.7845 5.7845 6.4128 6.4128 6.4345 6.4345 k = 0.0000 0.1923-0.0000 ( 6436 PWs) bands (ev): -11.8534 -11.8534 -11.2429 -11.2429 -10.7495 -10.7495 -10.4021 -10.4021 -4.5482 -4.5482 -4.4771 -4.4771 -4.0992 -4.0992 -4.0032 -4.0032 -3.9399 -3.9399 -3.6501 -3.6501 0.4650 0.4650 0.6340 0.6340 0.9081 0.9081 0.9680 0.9680 1.1554 1.1554 1.2100 1.2100 5.6746 5.6746 5.8294 5.8294 6.4202 6.4202 6.4471 6.4471 k = 0.0000 0.2115-0.0000 ( 6434 PWs) bands (ev): -11.8399 -11.8399 -11.2511 -11.2511 -10.7511 -10.7511 -10.4135 -10.4135 -4.5372 -4.5372 -4.4540 -4.4540 -4.0873 -4.0873 -4.0148 -4.0148 -3.9429 -3.9429 -3.6535 -3.6535 0.4505 0.4505 0.6090 0.6090 0.8987 0.8987 0.9630 0.9630 1.1416 1.1416 1.2004 1.2004 5.7066 5.7066 5.8776 5.8776 6.4283 6.4283 6.4621 6.4621 k = 0.0000 0.2308-0.0000 ( 6450 PWs) bands (ev): -11.8252 -11.8252 -11.2608 -11.2608 -10.7518 -10.7518 -10.4257 -10.4257 -4.5253 -4.5253 -4.4299 -4.4299 -4.0752 -4.0752 -4.0265 -4.0265 -3.9464 -3.9464 -3.6573 -3.6573 0.4354 0.4354 0.5829 0.5829 0.8894 0.8894 0.9579 0.9579 1.1277 1.1277 1.1907 1.1907 5.7393 5.7393 5.9282 5.9282 6.4371 6.4371 6.4790 6.4790 k = 0.0000 0.2500-0.0000 ( 6450 PWs) bands (ev): -11.8095 -11.8095 -11.2721 -11.2721 -10.7515 -10.7515 -10.4386 -10.4386 -4.5126 -4.5126 -4.4050 -4.4050 -4.0658 -4.0658 -4.0353 -4.0353 -3.9508 -3.9508 -3.6615 -3.6615 0.4199 0.4199 0.5562 0.5562 0.8803 0.8803 0.9523 0.9523 1.1141 1.1141 1.1808 1.1808 5.7723 5.7723 5.9806 5.9806 6.4468 6.4468 6.4971 6.4971 k = 0.0000 0.2692-0.0000 ( 6446 PWs) bands (ev): -11.7926 -11.7926 -11.2849 -11.2849 -10.7499 -10.7499 -10.4522 -10.4522 -4.4989 -4.4989 -4.3795 -4.3795 -4.0682 -4.0682 -4.0323 -4.0323 -3.9559 -3.9559 -3.6663 -3.6663 0.4042 0.4042 0.5293 0.5293 0.8718 0.8718 0.9462 0.9462 1.1014 1.1014 1.1709 1.1709 5.8056 5.8056 6.0337 6.0337 6.4573 6.4573 6.5158 6.5158 k = 0.0000 0.2885-0.0000 ( 6438 PWs) bands (ev): -11.7748 -11.7748 -11.2992 -11.2992 -10.7471 -10.7471 -10.4664 -10.4664 -4.4845 -4.4845 -4.3538 -4.3538 -4.0806 -4.0806 -4.0192 -4.0192 -3.9617 -3.9617 -3.6717 -3.6717 0.3887 0.3887 0.5024 0.5024 0.8639 0.8639 0.9395 0.9395 1.0900 1.0900 1.1610 1.1610 5.8389 5.8389 6.0862 6.0862 6.4686 6.4686 6.5352 6.5352 k = 0.0000 0.3077-0.0000 ( 6446 PWs) bands (ev): -11.7560 -11.7560 -11.3151 -11.3151 -10.7429 -10.7429 -10.4811 -10.4811 -4.4693 -4.4693 -4.3280 -4.3280 -4.0962 -4.0962 -4.0036 -4.0036 -3.9677 -3.9677 -3.6778 -3.6778 0.3736 0.3736 0.4761 0.4761 0.8568 0.8568 0.9319 0.9319 1.0801 1.0801 1.1511 1.1511 5.8721 5.8721 6.1364 6.1364 6.4807 6.4807 6.5556 6.5556 k = 0.0000 0.3269-0.0000 ( 6446 PWs) bands (ev): -11.7363 -11.7363 -11.3324 -11.3324 -10.7374 -10.7374 -10.4963 -10.4963 -4.4534 -4.4534 -4.3025 -4.3025 -4.1130 -4.1130 -3.9910 -3.9910 -3.9701 -3.9701 -3.6848 -3.6848 0.3592 0.3592 0.4506 0.4506 0.8506 0.8506 0.9235 0.9235 1.0720 1.0720 1.1414 1.1414 5.9053 5.9053 6.1817 6.1817 6.4936 6.4936 6.5786 6.5786 k = 0.0000 0.3462-0.0000 ( 6454 PWs) bands (ev): -11.7158 -11.7158 -11.3510 -11.3510 -10.7306 -10.7306 -10.5118 -10.5118 -4.4368 -4.4368 -4.2774 -4.2774 -4.1307 -4.1307 -3.9925 -3.9925 -3.9586 -3.9586 -3.6928 -3.6928 0.3458 0.3458 0.4263 0.4263 0.8455 0.8455 0.9145 0.9145 1.0658 1.0658 1.1318 1.1318 5.9385 5.9385 6.2196 6.2196 6.5072 6.5072 6.6061 6.6061 k = 0.0000 0.3654-0.0000 ( 6450 PWs) bands (ev): -11.6945 -11.6945 -11.3709 -11.3709 -10.7225 -10.7225 -10.5275 -10.5275 -4.4196 -4.4196 -4.2529 -4.2529 -4.1490 -4.1490 -4.0013 -4.0013 -3.9400 -3.9400 -3.7018 -3.7018 0.3337 0.3337 0.4035 0.4035 0.8415 0.8415 0.9050 0.9050 1.0614 1.0614 1.1226 1.1226 5.9715 5.9715 6.2474 6.2474 6.5215 6.5215 6.6404 6.6404 k = 0.0000 0.3846-0.0000 ( 6458 PWs) bands (ev): -11.6725 -11.6725 -11.3918 -11.3918 -10.7132 -10.7132 -10.5435 -10.5435 -4.4018 -4.4018 -4.2292 -4.2292 -4.1677 -4.1677 -4.0124 -4.0124 -3.9198 -3.9198 -3.7119 -3.7119 0.3231 0.3231 0.3825 0.3825 0.8386 0.8386 0.8953 0.8953 1.0588 1.0588 1.1137 1.1137 6.0043 6.0043 6.2638 6.2638 6.5365 6.5365 6.6828 6.6828 k = 0.0000 0.4038-0.0000 ( 6460 PWs) bands (ev): -11.6499 -11.6499 -11.4136 -11.4136 -10.7028 -10.7028 -10.5595 -10.5595 -4.3836 -4.3836 -4.2073 -4.2073 -4.1857 -4.1857 -4.0247 -4.0247 -3.8991 -3.8991 -3.7233 -3.7233 0.3145 0.3145 0.3635 0.3635 0.8369 0.8369 0.8858 0.8858 1.0578 1.0578 1.1052 1.1052 6.0369 6.0369 6.2692 6.2692 6.5521 6.5521 6.7325 6.7327 k = 0.0000 0.4231-0.0000 ( 6450 PWs) bands (ev): -11.6268 -11.6268 -11.4362 -11.4362 -10.6913 -10.6913 -10.5755 -10.5755 -4.3649 -4.3649 -4.2086 -4.2086 -4.1817 -4.1817 -4.0383 -4.0383 -3.8782 -3.8782 -3.7359 -3.7359 0.3079 0.3079 0.3469 0.3469 0.8365 0.8365 0.8765 0.8765 1.0582 1.0582 1.0971 1.0971 6.0690 6.0690 6.2650 6.2650 6.5682 6.5682 6.7135 6.7135 k = 0.0000 0.4423-0.0000 ( 6452 PWs) bands (ev): -11.6033 -11.6033 -11.4594 -11.4594 -10.6790 -10.6790 -10.5914 -10.5914 -4.3458 -4.3458 -4.2275 -4.2275 -4.1611 -4.1611 -4.0529 -4.0529 -3.8576 -3.8576 -3.7499 -3.7499 0.3036 0.3036 0.3327 0.3327 0.8373 0.8373 0.8679 0.8679 1.0599 1.0599 1.0897 1.0897 6.1006 6.1006 6.2532 6.2532 6.5850 6.5850 6.6944 6.6944 k = 0.0000 0.4615-0.0000 ( 6450 PWs) bands (ev): -11.5794 -11.5794 -11.4831 -11.4831 -10.6658 -10.6658 -10.6071 -10.6071 -4.3264 -4.3264 -4.2472 -4.2472 -4.1408 -4.1408 -4.0685 -4.0685 -3.8374 -3.8374 -3.7651 -3.7651 0.3018 0.3018 0.3211 0.3211 0.8394 0.8394 0.8601 0.8601 1.0626 1.0626 1.0828 1.0828 6.1313 6.1313 6.2356 6.2356 6.6022 6.6022 6.6754 6.6754 k = 0.0000 0.4808-0.0000 ( 6440 PWs) bands (ev): -11.5554 -11.5554 -11.5071 -11.5071 -10.6519 -10.6519 -10.6224 -10.6224 -4.3068 -4.3068 -4.2671 -4.2671 -4.1214 -4.1214 -4.0852 -4.0852 -3.8178 -3.8178 -3.7816 -3.7816 0.3025 0.3025 0.3122 0.3122 0.8428 0.8428 0.8532 0.8532 1.0664 1.0664 1.0766 1.0766 6.1607 6.1607 6.2136 6.2136 6.6200 6.6200 6.6566 6.6566 k = 0.0000 0.5000-0.0000 ( 6434 PWs) bands (ev): -11.5312 -11.5312 -11.5312 -11.5312 -10.6374 -10.6374 -10.6374 -10.6374 -4.2870 -4.2870 -4.2870 -4.2870 -4.1028 -4.1028 -4.1028 -4.1028 -3.7992 -3.7992 -3.7992 -3.7992 0.3060 0.3060 0.3060 0.3060 0.8475 0.8475 0.8475 0.8475 1.0711 1.0711 1.0711 1.0711 6.1883 6.1883 6.1883 6.1883 6.6381 6.6381 6.6381 6.6381 k = 0.0000 0.5000-0.0000 ( 6434 PWs) bands (ev): -11.5312 -11.5312 -11.5312 -11.5312 -10.6374 -10.6374 -10.6374 -10.6374 -4.2870 -4.2870 -4.2870 -4.2870 -4.1028 -4.1028 -4.1028 -4.1028 -3.7992 -3.7992 -3.7992 -3.7992 0.3060 0.3060 0.3060 0.3060 0.8475 0.8475 0.8475 0.8475 1.0711 1.0711 1.0711 1.0711 6.1883 6.1883 6.1883 6.1883 6.6381 6.6381 6.6381 6.6381 k = 0.0192 0.5000-0.0000 ( 6442 PWs) bands (ev): -11.5307 -11.5307 -11.5307 -11.5307 -10.6382 -10.6382 -10.6382 -10.6382 -4.2888 -4.2888 -4.2872 -4.2872 -4.1021 -4.1021 -4.0995 -4.0995 -3.7996 -3.7996 -3.7985 -3.7985 0.3025 0.3025 0.3085 0.3085 0.8434 0.8434 0.8496 0.8496 1.0693 1.0693 1.0704 1.0704 6.1913 6.1913 6.1929 6.1929 6.6362 6.6362 6.6380 6.6380 k = 0.0385 0.5000-0.0000 ( 6442 PWs) bands (ev): -11.5290 -11.5290 -11.5290 -11.5290 -10.6406 -10.6406 -10.6406 -10.6406 -4.2924 -4.2924 -4.2894 -4.2894 -4.0974 -4.0974 -4.0924 -4.0924 -3.7997 -3.7997 -3.7975 -3.7975 0.2980 0.2980 0.3100 0.3100 0.8375 0.8375 0.8500 0.8500 1.0653 1.0653 1.0673 1.0673 6.2018 6.2018 6.2050 6.2050 6.6327 6.6327 6.6361 6.6361 k = 0.0577 0.5000-0.0000 ( 6442 PWs) bands (ev): -11.5263 -11.5263 -11.5263 -11.5263 -10.6445 -10.6445 -10.6445 -10.6445 -4.2974 -4.2974 -4.2933 -4.2933 -4.0892 -4.0892 -4.0820 -4.0820 -3.7994 -3.7994 -3.7962 -3.7962 0.2926 0.2926 0.3105 0.3105 0.8296 0.8296 0.8488 0.8488 1.0591 1.0591 1.0617 1.0617 6.2197 6.2197 6.2245 6.2245 6.6279 6.6279 6.6329 6.6329 k = 0.0769 0.5000-0.0000 ( 6446 PWs) bands (ev): -11.5226 -11.5226 -11.5226 -11.5226 -10.6500 -10.6500 -10.6499 -10.6499 -4.3033 -4.3033 -4.2985 -4.2985 -4.0780 -4.0780 -4.0689 -4.0689 -3.7989 -3.7989 -3.7945 -3.7945 0.2862 0.2862 0.3100 0.3100 0.8199 0.8199 0.8459 0.8459 1.0511 1.0511 1.0537 1.0537 6.2450 6.2450 6.2511 6.2511 6.6227 6.6227 6.6289 6.6289 k = 0.0962 0.5000-0.0000 ( 6440 PWs) bands (ev): -11.5178 -11.5178 -11.5178 -11.5178 -10.6569 -10.6569 -10.6569 -10.6569 -4.3097 -4.3097 -4.3044 -4.3044 -4.0643 -4.0643 -4.0536 -4.0536 -3.7979 -3.7979 -3.7924 -3.7924 0.2788 0.2788 0.3084 0.3084 0.8082 0.8082 0.8417 0.8417 1.0415 1.0415 1.0435 1.0435 6.2773 6.2773 6.2847 6.2847 6.6177 6.6177 6.6250 6.6250 k = 0.1154 0.5000-0.0000 ( 6440 PWs) bands (ev): -11.5120 -11.5120 -11.5120 -11.5120 -10.6652 -10.6652 -10.6652 -10.6652 -4.3163 -4.3163 -4.3107 -4.3107 -4.0487 -4.0487 -4.0367 -4.0367 -3.7965 -3.7965 -3.7899 -3.7899 0.2705 0.2705 0.3057 0.3057 0.7949 0.7949 0.8361 0.8361 1.0306 1.0306 1.0313 1.0313 6.3163 6.3163 6.3249 6.3249 6.6136 6.6136 6.6217 6.6217 k = 0.1346 0.5000-0.0000 ( 6444 PWs) bands (ev): -11.5052 -11.5052 -11.5052 -11.5052 -10.6749 -10.6749 -10.6749 -10.6749 -4.3228 -4.3228 -4.3170 -4.3170 -4.0319 -4.0319 -4.0186 -4.0186 -3.7947 -3.7947 -3.7868 -3.7868 0.2612 0.2612 0.3018 0.3018 0.7801 0.7801 0.8294 0.8294 1.0173 1.0173 1.0187 1.0187 6.3617 6.3617 6.3711 6.3711 6.6108 6.6108 6.6198 6.6198 k = 0.1538 0.5000-0.0000 ( 6444 PWs) bands (ev): -11.4974 -11.4974 -11.4974 -11.4974 -10.6859 -10.6859 -10.6858 -10.6858 -4.3290 -4.3290 -4.3233 -4.3233 -4.0142 -4.0142 -3.9997 -3.9997 -3.7922 -3.7922 -3.7831 -3.7831 0.2510 0.2510 0.2966 0.2966 0.7640 0.7640 0.8216 0.8216 1.0020 1.0020 1.0061 1.0061 6.4130 6.4130 6.4230 6.4230 6.6099 6.6099 6.6197 6.6197 k = 0.1731 0.5000-0.0000 ( 6446 PWs) bands (ev): -11.4887 -11.4887 -11.4887 -11.4887 -10.6980 -10.6980 -10.6980 -10.6980 -4.3348 -4.3348 -4.3292 -4.3292 -3.9961 -3.9961 -3.9805 -3.9805 -3.7889 -3.7889 -3.7787 -3.7787 0.2399 0.2399 0.2900 0.2900 0.7469 0.7469 0.8129 0.8129 0.9856 0.9856 0.9929 0.9929 6.4695 6.4695 6.4794 6.4794 6.6112 6.6112 6.6222 6.6222 k = 0.1923 0.5000-0.0000 ( 6446 PWs) bands (ev): -11.4792 -11.4792 -11.4792 -11.4792 -10.7112 -10.7112 -10.7112 -10.7112 -4.3402 -4.3402 -4.3348 -4.3348 -3.9780 -3.9780 -3.9616 -3.9616 -3.7848 -3.7848 -3.7734 -3.7734 0.2280 0.2280 0.2821 0.2821 0.7294 0.7294 0.8033 0.8033 0.9686 0.9686 0.9795 0.9795 6.5297 6.5297 6.5382 6.5382 6.6159 6.6159 6.6293 6.6293 k = 0.2115 0.5000-0.0000 ( 6446 PWs) bands (ev): -11.4689 -11.4689 -11.4689 -11.4689 -10.7254 -10.7254 -10.7254 -10.7254 -4.3451 -4.3451 -4.3400 -4.3400 -3.9604 -3.9604 -3.9433 -3.9433 -3.7794 -3.7794 -3.7670 -3.7670 0.2154 0.2154 0.2727 0.2727 0.7118 0.7118 0.7929 0.7929 0.9514 0.9514 0.9661 0.9661 6.5872 6.5872 6.5904 6.5904 6.6301 6.6301 6.6494 6.6494 k = 0.2308 0.5000-0.0000 ( 6438 PWs) bands (ev): -11.4579 -11.4579 -11.4579 -11.4579 -10.7404 -10.7404 -10.7403 -10.7403 -4.3496 -4.3496 -4.3447 -4.3447 -3.9438 -3.9438 -3.9262 -3.9262 -3.7726 -3.7726 -3.7595 -3.7595 0.2022 0.2022 0.2618 0.2618 0.6945 0.6945 0.7817 0.7817 0.9344 0.9344 0.9528 0.9528 6.6154 6.6154 6.6179 6.6179 6.6795 6.6795 6.7000 6.7000 k = 0.2500 0.5000-0.0000 ( 6440 PWs) bands (ev): -11.4462 -11.4462 -11.4462 -11.4462 -10.7561 -10.7561 -10.7560 -10.7560 -4.3536 -4.3536 -4.3490 -4.3490 -3.9284 -3.9284 -3.9107 -3.9107 -3.7642 -3.7642 -3.7508 -3.7508 0.1885 0.1885 0.2495 0.2495 0.6781 0.6781 0.7697 0.7697 0.9180 0.9180 0.9397 0.9397 6.6283 6.6283 6.6325 6.6325 6.7495 6.7495 6.7686 6.7686 k = 0.2692 0.5000-0.0000 ( 6446 PWs) bands (ev): -11.4340 -11.4340 -11.4340 -11.4340 -10.7722 -10.7722 -10.7722 -10.7722 -4.3571 -4.3571 -4.3528 -4.3528 -3.9145 -3.9145 -3.8973 -3.8973 -3.7541 -3.7541 -3.7408 -3.7408 0.1746 0.1746 0.2359 0.2359 0.6627 0.6627 0.7571 0.7571 0.9025 0.9025 0.9271 0.9271 6.6406 6.6406 6.6456 6.6456 6.8242 6.8242 6.8429 6.8429 k = 0.2885 0.5000-0.0000 ( 6442 PWs) bands (ev): -11.4214 -11.4214 -11.4214 -11.4214 -10.7888 -10.7888 -10.7887 -10.7887 -4.3602 -4.3602 -4.3562 -4.3562 -3.9024 -3.9024 -3.8861 -3.8861 -3.7424 -3.7424 -3.7296 -3.7296 0.1607 0.1607 0.2210 0.2210 0.6488 0.6488 0.7440 0.7440 0.8884 0.8884 0.9149 0.9149 6.6542 6.6542 6.6593 6.6593 6.9010 6.9010 6.9195 6.9195 k = 0.3077 0.5000-0.0000 ( 6446 PWs) bands (ev): -11.4085 -11.4085 -11.4085 -11.4085 -10.8054 -10.8054 -10.8054 -10.8054 -4.3628 -4.3628 -4.3592 -4.3592 -3.8921 -3.8921 -3.8770 -3.8770 -3.7293 -3.7293 -3.7175 -3.7175 0.1470 0.1470 0.2053 0.2053 0.6366 0.6366 0.7303 0.7303 0.8758 0.8758 0.9033 0.9033 6.6691 6.6691 6.6742 6.6742 6.9784 6.9784 6.9969 6.9969 k = 0.3269 0.5000-0.0000 ( 6458 PWs) bands (ev): -11.3956 -11.3956 -11.3956 -11.3956 -10.8220 -10.8220 -10.8220 -10.8220 -4.3651 -4.3651 -4.3619 -4.3619 -3.8834 -3.8834 -3.8699 -3.8699 -3.7154 -3.7154 -3.7048 -3.7048 0.1337 0.1337 0.1890 0.1890 0.6262 0.6262 0.7164 0.7164 0.8647 0.8647 0.8923 0.8923 6.6852 6.6852 6.6900 6.6900 7.0551 7.0551 7.0737 7.0737 k = 0.3462 0.5000-0.0000 ( 6446 PWs) bands (ev): -11.3827 -11.3827 -11.3827 -11.3827 -10.8383 -10.8383 -10.8382 -10.8382 -4.3671 -4.3671 -4.3641 -4.3641 -3.8762 -3.8762 -3.8644 -3.8644 -3.7013 -3.7013 -3.6920 -3.6920 0.1213 0.1213 0.1726 0.1726 0.6177 0.6177 0.7025 0.7025 0.8553 0.8553 0.8821 0.8821 6.7021 6.7021 6.7066 6.7066 7.1301 7.1301 7.1487 7.1487 k = 0.3654 0.5000-0.0000 ( 6452 PWs) bands (ev): -11.3702 -11.3702 -11.3702 -11.3702 -10.8539 -10.8539 -10.8539 -10.8539 -4.3687 -4.3687 -4.3661 -4.3661 -3.8703 -3.8703 -3.8602 -3.8602 -3.6875 -3.6875 -3.6796 -3.6796 0.1098 0.1098 0.1563 0.1563 0.6111 0.6111 0.6887 0.6887 0.8475 0.8475 0.8726 0.8726 6.7194 6.7194 6.7235 6.7235 7.2020 7.2020 7.2205 7.2205 k = 0.3846 0.5000-0.0000 ( 6448 PWs) bands (ev): -11.3583 -11.3583 -11.3583 -11.3583 -10.8686 -10.8686 -10.8686 -10.8686 -4.3700 -4.3700 -4.3678 -4.3678 -3.8655 -3.8655 -3.8571 -3.8571 -3.6745 -3.6745 -3.6679 -3.6679 0.0997 0.0997 0.1407 0.1407 0.6064 0.6064 0.6753 0.6753 0.8413 0.8413 0.8640 0.8640 6.7366 6.7366 6.7402 6.7402 7.2696 7.2696 7.2877 7.2877 k = 0.4038 0.5000-0.0000 ( 6460 PWs) bands (ev): -11.3473 -11.3473 -11.3473 -11.3473 -10.8820 -10.8820 -10.8820 -10.8820 -4.3710 -4.3710 -4.3692 -4.3692 -3.8616 -3.8616 -3.8548 -3.8548 -3.6627 -3.6627 -3.6574 -3.6574 0.0912 0.0912 0.1261 0.1261 0.6036 0.6036 0.6626 0.6626 0.8366 0.8366 0.8563 0.8563 6.7530 6.7530 6.7560 6.7560 7.3316 7.3316 7.3489 7.3489 k = 0.4231 0.5000-0.0000 ( 6462 PWs) bands (ev): -11.3376 -11.3376 -11.3376 -11.3376 -10.8938 -10.8938 -10.8938 -10.8938 -4.3718 -4.3718 -4.3703 -4.3703 -3.8585 -3.8585 -3.8532 -3.8532 -3.6526 -3.6526 -3.6484 -3.6484 0.0846 0.0846 0.1129 0.1129 0.6025 0.6025 0.6508 0.6508 0.8332 0.8332 0.8495 0.8495 6.7678 6.7678 6.7703 6.7703 7.3868 7.3868 7.4026 7.4026 k = 0.4423 0.5000-0.0000 ( 6468 PWs) bands (ev): -11.3295 -11.3295 -11.3295 -11.3295 -10.9035 -10.9035 -10.9035 -10.9035 -4.3723 -4.3723 -4.3712 -4.3712 -3.8561 -3.8561 -3.8521 -3.8521 -3.6443 -3.6443 -3.6413 -3.6413 0.0800 0.0800 0.1015 0.1015 0.6032 0.6032 0.6400 0.6400 0.8312 0.8312 0.8437 0.8437 6.7805 6.7805 6.7824 6.7824 7.4334 7.4334 7.4467 7.4467 k = 0.4615 0.5000-0.0000 ( 6476 PWs) bands (ev): -11.3234 -11.3234 -11.3234 -11.3234 -10.9107 -10.9107 -10.9107 -10.9107 -4.3727 -4.3727 -4.3719 -4.3719 -3.8543 -3.8543 -3.8516 -3.8516 -3.6381 -3.6381 -3.6361 -3.6361 0.0776 0.0776 0.0921 0.0921 0.6056 0.6056 0.6303 0.6303 0.8304 0.8304 0.8389 0.8389 6.7903 6.7903 6.7915 6.7915 7.4691 7.4691 7.4783 7.4783 k = 0.4808 0.5000-0.0000 ( 6488 PWs) bands (ev): -11.3196 -11.3196 -11.3196 -11.3196 -10.9152 -10.9152 -10.9152 -10.9152 -4.3728 -4.3728 -4.3724 -4.3724 -3.8529 -3.8529 -3.8516 -3.8516 -3.6341 -3.6341 -3.6331 -3.6331 0.0777 0.0777 0.0849 0.0849 0.6095 0.6095 0.6220 0.6220 0.8309 0.8309 0.8351 0.8351 6.7965 6.7965 6.7971 6.7971 7.4913 7.4913 7.4957 7.4957 k = 0.5000 0.5000-0.0000 ( 6500 PWs) bands (ev): -11.3183 -11.3183 -11.3183 -11.3183 -10.9168 -10.9168 -10.9168 -10.9168 -4.3727 -4.3727 -4.3727 -4.3727 -3.8521 -3.8521 -3.8521 -3.8521 -3.6325 -3.6325 -3.6325 -3.6325 0.0801 0.0801 0.0801 0.0801 0.6150 0.6150 0.6150 0.6150 0.8324 0.8324 0.8324 0.8324 6.7988 6.7988 6.7988 6.7988 7.4997 7.4997 7.4997 7.4997 k = 0.5000 0.5000-0.0000 ( 6500 PWs) bands (ev): -11.3183 -11.3183 -11.3183 -11.3183 -10.9168 -10.9168 -10.9168 -10.9168 -4.3727 -4.3727 -4.3727 -4.3727 -3.8521 -3.8521 -3.8521 -3.8521 -3.6325 -3.6325 -3.6325 -3.6325 0.0801 0.0801 0.0801 0.0801 0.6150 0.6150 0.6150 0.6150 0.8324 0.8324 0.8324 0.8324 6.7988 6.7988 6.7988 6.7988 7.4997 7.4997 7.4997 7.4997 k = 0.4865 0.4865-0.0000 ( 6484 PWs) bands (ev): -11.3210 -11.3210 -11.3181 -11.3181 -10.9164 -10.9164 -10.9141 -10.9141 -4.3732 -4.3732 -4.3720 -4.3720 -3.8530 -3.8530 -3.8516 -3.8516 -3.6347 -3.6347 -3.6326 -3.6326 0.0776 0.0776 0.0849 0.0849 0.6095 0.6095 0.6220 0.6220 0.8308 0.8308 0.8351 0.8351 6.7946 6.7946 6.7991 6.7991 7.4864 7.4864 7.5024 7.5024 k = 0.4730 0.4730-0.0000 ( 6472 PWs) bands (ev): -11.3290 -11.3290 -11.3176 -11.3176 -10.9155 -10.9155 -10.9062 -10.9062 -4.3746 -4.3746 -4.3700 -4.3700 -3.8546 -3.8546 -3.8513 -3.8513 -3.6408 -3.6408 -3.6333 -3.6333 0.0776 0.0776 0.0921 0.0921 0.6055 0.6055 0.6303 0.6303 0.8302 0.8302 0.8390 0.8390 6.7822 6.7822 6.7997 6.7997 7.4568 7.4568 7.5090 7.5090 k = 0.4595 0.4595-0.0000 ( 6470 PWs) bands (ev): -11.3415 -11.3415 -11.3167 -11.3167 -10.9139 -10.9139 -10.8938 -10.8938 -4.3769 -4.3769 -4.3667 -4.3667 -3.8571 -3.8571 -3.8510 -3.8510 -3.6510 -3.6510 -3.6345 -3.6345 0.0797 0.0797 0.1018 0.1018 0.6029 0.6029 0.6401 0.6401 0.8306 0.8306 0.8442 0.8442 6.7625 6.7625 6.8004 6.8004 7.4208 7.4208 7.5110 7.5110 k = 0.4459 0.4459-0.0000 ( 6466 PWs) bands (ev): -11.3579 -11.3579 -11.3154 -11.3154 -10.9117 -10.9117 -10.8777 -10.8777 -4.3801 -4.3801 -4.3620 -4.3620 -3.8604 -3.8604 -3.8508 -3.8508 -3.6651 -3.6651 -3.6361 -3.6361 0.0840 0.0840 0.1138 0.1138 0.6018 0.6018 0.6512 0.6512 0.8318 0.8318 0.8506 0.8506 6.7366 6.7366 6.8007 6.8007 7.3825 7.3825 7.4765 7.4765 k = 0.4324 0.4324-0.0000 ( 6450 PWs) bands (ev): -11.3773 -11.3773 -11.3138 -11.3138 -10.9088 -10.9088 -10.8587 -10.8587 -4.3842 -4.3842 -4.3561 -4.3561 -3.8647 -3.8647 -3.8506 -3.8506 -3.6829 -3.6829 -3.6381 -3.6381 0.0904 0.0904 0.1281 0.1281 0.6021 0.6021 0.6636 0.6636 0.8339 0.8339 0.8584 0.8584 6.7059 6.7059 6.7998 6.7998 7.3434 7.3434 7.4324 7.4324 k = 0.4189 0.4189-0.0000 ( 6450 PWs) bands (ev): -11.3989 -11.3989 -11.3118 -11.3118 -10.9054 -10.9054 -10.8375 -10.8375 -4.3891 -4.3891 -4.3489 -4.3489 -3.8700 -3.8700 -3.8505 -3.8505 -3.7043 -3.7043 -3.6404 -3.6404 0.0986 0.0986 0.1445 0.1445 0.6038 0.6038 0.6772 0.6772 0.8369 0.8369 0.8676 0.8676 6.6715 6.6715 6.7966 6.7966 7.3042 7.3042 7.3856 7.3856 k = 0.4054 0.4054-0.0000 ( 6452 PWs) bands (ev): -11.4221 -11.4221 -11.3096 -11.3096 -10.9014 -10.9014 -10.8147 -10.8147 -4.3948 -4.3948 -4.3405 -4.3405 -3.8761 -3.8761 -3.8505 -3.8505 -3.7288 -3.7288 -3.6429 -3.6429 0.1087 0.1087 0.1630 0.1630 0.6069 0.6069 0.6918 0.6918 0.8409 0.8409 0.8780 0.8780 6.6345 6.6345 6.7896 6.7896 7.2653 7.2653 7.3370 7.3370 k = 0.3919 0.3919-0.0000 ( 6448 PWs) bands (ev): -11.4464 -11.4464 -11.3070 -11.3070 -10.8969 -10.8969 -10.7909 -10.7909 -4.4012 -4.4012 -4.3309 -4.3309 -3.8831 -3.8831 -3.8507 -3.8507 -3.7563 -3.7563 -3.6456 -3.6456 0.1205 0.1205 0.1832 0.1832 0.6114 0.6114 0.7075 0.7075 0.8458 0.8458 0.8897 0.8897 6.5957 6.5957 6.7772 6.7772 7.2271 7.2271 7.2872 7.2872 k = 0.3784 0.3784-0.0000 ( 6444 PWs) bands (ev): -11.4715 -11.4715 -11.3041 -11.3041 -10.8918 -10.8918 -10.7665 -10.7665 -4.4082 -4.4082 -4.3202 -4.3202 -3.8909 -3.8909 -3.8513 -3.8513 -3.7863 -3.7863 -3.6485 -3.6485 0.1338 0.1338 0.2051 0.2051 0.6172 0.6172 0.7238 0.7238 0.8519 0.8519 0.9025 0.9025 6.5559 6.5559 6.7572 6.7572 7.1899 7.1899 7.2365 7.2365 k = 0.3649 0.3649-0.0000 ( 6450 PWs) bands (ev): -11.4970 -11.4970 -11.3010 -11.3010 -10.8862 -10.8862 -10.7417 -10.7417 -4.4158 -4.4158 -4.3083 -4.3083 -3.8995 -3.8995 -3.8532 -3.8532 -3.8177 -3.8177 -3.6513 -3.6513 0.1486 0.1486 0.2283 0.2283 0.6243 0.6243 0.7407 0.7407 0.8593 0.8593 0.9164 0.9164 6.5156 6.5156 6.7279 6.7279 7.1537 7.1537 7.1854 7.1854 k = 0.3514 0.3514-0.0000 ( 6452 PWs) bands (ev): -11.5226 -11.5226 -11.2976 -11.2976 -10.8802 -10.8802 -10.7168 -10.7168 -4.4240 -4.4240 -4.2954 -4.2954 -3.9089 -3.9089 -3.8635 -3.8635 -3.8431 -3.8431 -3.6540 -3.6540 0.1646 0.1646 0.2526 0.2526 0.6327 0.6327 0.7579 0.7579 0.8682 0.8682 0.9312 0.9312 6.4752 6.4752 6.6883 6.6883 7.1186 7.1186 7.1344 7.1344 k = 0.3378 0.3378-0.0000 ( 6448 PWs) bands (ev): -11.5483 -11.5483 -11.2940 -11.2940 -10.8738 -10.8738 -10.6920 -10.6920 -4.4326 -4.4326 -4.2815 -4.2815 -3.9190 -3.9190 -3.8947 -3.8947 -3.8497 -3.8497 -3.6565 -3.6565 0.1818 0.1818 0.2778 0.2778 0.6425 0.6425 0.7751 0.7751 0.8786 0.8786 0.9470 0.9470 6.4350 6.4350 6.6388 6.6388 7.0816 7.0816 7.0869 7.0869 k = 0.3243 0.3243-0.0000 ( 6448 PWs) bands (ev): -11.5737 -11.5737 -11.2902 -11.2902 -10.8670 -10.8670 -10.6675 -10.6675 -4.4416 -4.4416 -4.2668 -4.2668 -3.9330 -3.9330 -3.9287 -3.9287 -3.8522 -3.8522 -3.6587 -3.6587 0.1999 0.1999 0.3036 0.3036 0.6535 0.6535 0.7919 0.7919 0.8909 0.8909 0.9634 0.9634 6.3953 6.3953 6.5812 6.5812 7.0326 7.0326 7.0535 7.0535 k = 0.3108 0.3108-0.0000 ( 6452 PWs) bands (ev): -11.5987 -11.5987 -11.2862 -11.2862 -10.8598 -10.8598 -10.6435 -10.6435 -4.4508 -4.4508 -4.2512 -4.2512 -3.9712 -3.9712 -3.9408 -3.9408 -3.8545 -3.8545 -3.6606 -3.6606 0.2189 0.2189 0.3299 0.3299 0.6657 0.6657 0.8081 0.8081 0.9050 0.9050 0.9804 0.9804 6.3562 6.3562 6.5174 6.5174 6.9833 6.9833 7.0227 7.0227 k = 0.2973 0.2973-0.0000 ( 6458 PWs) bands (ev): -11.6233 -11.6233 -11.2820 -11.2820 -10.8524 -10.8524 -10.6199 -10.6199 -4.4603 -4.4603 -4.2349 -4.2349 -4.0111 -4.0111 -3.9526 -3.9526 -3.8571 -3.8571 -3.6620 -3.6620 0.2385 0.2385 0.3564 0.3564 0.6792 0.6792 0.8235 0.8235 0.9210 0.9210 0.9978 0.9978 6.3176 6.3176 6.4497 6.4497 6.9351 6.9351 6.9785 6.9785 k = 0.2838 0.2838-0.0000 ( 6448 PWs) bands (ev): -11.6473 -11.6473 -11.2778 -11.2778 -10.8447 -10.8447 -10.5970 -10.5970 -4.4700 -4.4700 -4.2179 -4.2179 -4.0517 -4.0517 -3.9648 -3.9648 -3.8602 -3.8602 -3.6629 -3.6629 0.2586 0.2586 0.3829 0.3829 0.6938 0.6938 0.8380 0.8380 0.9388 0.9388 1.0156 1.0156 6.2794 6.2794 6.3798 6.3798 6.8883 6.8883 6.8969 6.8969 k = 0.2703 0.2703-0.0000 ( 6456 PWs) bands (ev): -11.6707 -11.6707 -11.2734 -11.2734 -10.8369 -10.8369 -10.5748 -10.5748 -4.4797 -4.4797 -4.2005 -4.2005 -4.0925 -4.0925 -3.9774 -3.9774 -3.8636 -3.8636 -3.6634 -3.6634 0.2790 0.2790 0.4093 0.4093 0.7095 0.7095 0.8517 0.8517 0.9580 0.9580 1.0336 1.0336 6.2415 6.2415 6.3091 6.3091 6.8177 6.8177 6.8431 6.8431 k = 0.2568 0.2568-0.0000 ( 6454 PWs) bands (ev): -11.6933 -11.6933 -11.2690 -11.2690 -10.8289 -10.8289 -10.5533 -10.5533 -4.4894 -4.4894 -4.1827 -4.1827 -4.1333 -4.1333 -3.9901 -3.9901 -3.8675 -3.8675 -3.6634 -3.6634 0.2996 0.2996 0.4355 0.4355 0.7262 0.7262 0.8646 0.8646 0.9783 0.9783 1.0516 1.0516 6.2034 6.2034 6.2386 6.2386 6.7428 6.7428 6.7997 6.7997 k = 0.2432 0.2432-0.0000 ( 6448 PWs) bands (ev): -11.7151 -11.7151 -11.2646 -11.2646 -10.8208 -10.8208 -10.5328 -10.5328 -4.4991 -4.4991 -4.1738 -4.1738 -4.1646 -4.1646 -4.0029 -4.0029 -3.8718 -3.8718 -3.6629 -3.6629 0.3201 0.3201 0.4613 0.4613 0.7437 0.7437 0.8769 0.8769 0.9993 0.9993 1.0695 1.0695 6.1645 6.1645 6.1695 6.1695 6.6731 6.6731 6.7583 6.7583 k = 0.2297 0.2297-0.0000 ( 6450 PWs) bands (ev): -11.7361 -11.7361 -11.2601 -11.2601 -10.8128 -10.8128 -10.5131 -10.5131 -4.5086 -4.5086 -4.2136 -4.2136 -4.1464 -4.1464 -4.0157 -4.0157 -3.8764 -3.8764 -3.6620 -3.6620 0.3405 0.3405 0.4867 0.4867 0.7620 0.7620 0.8887 0.8887 1.0206 1.0206 1.0872 1.0872 6.1012 6.1012 6.1255 6.1255 6.6097 6.6097 6.7190 6.7190 k = 0.2162 0.2162-0.0000 ( 6438 PWs) bands (ev): -11.7560 -11.7560 -11.2557 -11.2557 -10.8047 -10.8047 -10.4944 -10.4944 -4.5180 -4.5180 -4.2526 -4.2526 -4.1284 -4.1284 -4.0283 -4.0283 -3.8812 -3.8812 -3.6606 -3.6606 0.3604 0.3604 0.5116 0.5116 0.7808 0.7808 0.8999 0.8999 1.0420 1.0420 1.1045 1.1045 6.0357 6.0357 6.0846 6.0846 6.5534 6.5534 6.6819 6.6819 k = 0.2027 0.2027-0.0000 ( 6434 PWs) bands (ev): -11.7751 -11.7751 -11.2514 -11.2514 -10.7968 -10.7968 -10.4766 -10.4766 -4.5271 -4.5271 -4.2904 -4.2904 -4.1110 -4.1110 -4.0404 -4.0404 -3.8863 -3.8863 -3.6590 -3.6590 0.3799 0.3799 0.5361 0.5361 0.7998 0.7998 0.9107 0.9107 1.0631 1.0631 1.1215 1.1215 5.9728 5.9728 6.0422 6.0422 6.5048 6.5048 6.6471 6.6471 k = 0.1892 0.1892-0.0000 ( 6438 PWs) bands (ev): -11.7930 -11.7930 -11.2471 -11.2471 -10.7890 -10.7890 -10.4599 -10.4599 -4.5358 -4.5358 -4.3269 -4.3269 -4.0949 -4.0949 -4.0510 -4.0510 -3.8914 -3.8914 -3.6571 -3.6571 0.3988 0.3988 0.5600 0.5600 0.8189 0.8189 0.9209 0.9209 1.0836 1.0836 1.1379 1.1379 5.9128 5.9128 5.9982 5.9982 6.4642 6.4642 6.6146 6.6146 k = 0.1757 0.1757-0.0000 ( 6428 PWs) bands (ev): -11.8100 -11.8100 -11.2430 -11.2430 -10.7815 -10.7815 -10.4442 -10.4442 -4.5442 -4.5442 -4.3618 -4.3618 -4.0841 -4.0841 -4.0565 -4.0565 -3.8964 -3.8964 -3.6550 -3.6550 0.4168 0.4168 0.5833 0.5833 0.8378 0.8378 0.9307 0.9307 1.1033 1.1033 1.1538 1.1538 5.8560 5.8560 5.9532 5.9532 6.4314 6.4314 6.5846 6.5846 k = 0.1622 0.1622-0.0000 ( 6424 PWs) bands (ev): -11.8258 -11.8258 -11.2391 -11.2391 -10.7742 -10.7742 -10.4297 -10.4297 -4.5522 -4.5522 -4.3950 -4.3950 -4.0860 -4.0860 -4.0494 -4.0494 -3.9014 -3.9014 -3.6528 -3.6528 0.4340 0.4340 0.6059 0.6059 0.8561 0.8561 0.9399 0.9399 1.1220 1.1220 1.1690 1.1690 5.8026 5.8026 5.9077 5.9077 6.4060 6.4060 6.5569 6.5569 k = 0.1486 0.1486-0.0000 ( 6420 PWs) bands (ev): -11.8404 -11.8404 -11.2353 -11.2353 -10.7673 -10.7673 -10.4162 -10.4162 -4.5597 -4.5597 -4.4262 -4.4262 -4.0946 -4.0946 -4.0358 -4.0358 -3.9063 -3.9063 -3.6504 -3.6504 0.4502 0.4502 0.6277 0.6277 0.8736 0.8736 0.9486 0.9486 1.1393 1.1393 1.1835 1.1835 5.7530 5.7530 5.8627 5.8627 6.3874 6.3874 6.5318 6.5318 k = 0.1351 0.1351-0.0000 ( 6430 PWs) bands (ev): -11.8539 -11.8539 -11.2318 -11.2318 -10.7607 -10.7607 -10.4039 -10.4039 -4.5667 -4.5667 -4.4553 -4.4553 -4.1042 -4.1042 -4.0214 -4.0214 -3.9108 -3.9108 -3.6481 -3.6481 0.4652 0.4652 0.6487 0.6487 0.8900 0.8900 0.9569 0.9569 1.1552 1.1552 1.1973 1.1973 5.7072 5.7072 5.8189 5.8189 6.3747 6.3747 6.5090 6.5090 k = 0.1216 0.1216-0.0000 ( 6428 PWs) bands (ev): -11.8662 -11.8662 -11.2285 -11.2285 -10.7546 -10.7546 -10.3926 -10.3926 -4.5732 -4.5732 -4.4821 -4.4821 -4.1137 -4.1137 -4.0075 -4.0075 -3.9150 -3.9150 -3.6459 -3.6459 0.4792 0.4792 0.6687 0.6687 0.9048 0.9048 0.9649 0.9649 1.1695 1.1695 1.2104 1.2104 5.6653 5.6653 5.7771 5.7771 6.3673 6.3673 6.4886 6.4886 k = 0.1081 0.1081-0.0000 ( 6434 PWs) bands (ev): -11.8772 -11.8772 -11.2255 -11.2255 -10.7490 -10.7490 -10.3826 -10.3826 -4.5791 -4.5791 -4.5064 -4.5064 -4.1225 -4.1225 -3.9947 -3.9947 -3.9188 -3.9188 -3.6437 -3.6437 0.4918 0.4918 0.6875 0.6875 0.9177 0.9177 0.9726 0.9726 1.1822 1.1822 1.2225 1.2225 5.6276 5.6276 5.7382 5.7382 6.3642 6.3642 6.4707 6.4707 k = 0.0946 0.0946-0.0000 ( 6438 PWs) bands (ev): -11.8870 -11.8870 -11.2228 -11.2228 -10.7439 -10.7439 -10.3737 -10.3737 -4.5844 -4.5844 -4.5282 -4.5282 -4.1306 -4.1306 -3.9832 -3.9832 -3.9220 -3.9220 -3.6417 -3.6417 0.5032 0.5032 0.7050 0.7050 0.9284 0.9284 0.9803 0.9803 1.1931 1.1931 1.2337 1.2337 5.5941 5.5941 5.7026 5.7026 6.3649 6.3649 6.4550 6.4550 k = 0.0811 0.0811-0.0000 ( 6439 PWs) bands (ev): -11.8956 -11.8956 -11.2204 -11.2204 -10.7394 -10.7394 -10.3660 -10.3660 -4.5890 -4.5890 -4.5473 -4.5473 -4.1378 -4.1378 -3.9733 -3.9733 -3.9244 -3.9244 -3.6398 -3.6398 0.5132 0.5132 0.7208 0.7208 0.9369 0.9369 0.9879 0.9879 1.2024 1.2024 1.2437 1.2437 5.5649 5.5649 5.6709 5.6709 6.3685 6.3685 6.4418 6.4418 k = 0.0676 0.0676-0.0000 ( 6435 PWs) bands (ev): -11.9028 -11.9028 -11.2183 -11.2183 -10.7356 -10.7356 -10.3594 -10.3594 -4.5931 -4.5931 -4.5636 -4.5636 -4.1440 -4.1440 -3.9653 -3.9653 -3.9261 -3.9261 -3.6382 -3.6382 0.5218 0.5218 0.7349 0.7349 0.9433 0.9433 0.9951 0.9951 1.2101 1.2101 1.2524 1.2524 5.5401 5.5401 5.6435 5.6435 6.3741 6.3741 6.4309 6.4309 k = 0.0541 0.0541-0.0000 ( 6435 PWs) bands (ev): -11.9088 -11.9088 -11.2166 -11.2166 -10.7324 -10.7324 -10.3541 -10.3541 -4.5965 -4.5965 -4.5769 -4.5769 -4.1492 -4.1492 -3.9593 -3.9593 -3.9267 -3.9267 -3.6369 -3.6369 0.5288 0.5288 0.7469 0.7469 0.9477 0.9477 1.0017 1.0017 1.2163 1.2163 1.2598 1.2598 5.5197 5.5197 5.6206 5.6206 6.3807 6.3807 6.4224 6.4224 k = 0.0405 0.0405-0.0000 ( 6433 PWs) bands (ev): -11.9134 -11.9134 -11.2153 -11.2153 -10.7298 -10.7298 -10.3499 -10.3499 -4.5994 -4.5994 -4.5872 -4.5872 -4.1532 -4.1532 -3.9553 -3.9553 -3.9264 -3.9264 -3.6358 -3.6358 0.5344 0.5344 0.7565 0.7565 0.9507 0.9507 1.0071 1.0071 1.2211 1.2211 1.2656 1.2656 5.5038 5.5038 5.6026 5.6026 6.3869 6.3869 6.4167 6.4167 k = 0.0270 0.0270-0.0000 ( 6433 PWs) bands (ev): -11.9167 -11.9167 -11.2143 -11.2143 -10.7280 -10.7280 -10.3469 -10.3469 -4.6018 -4.6018 -4.5941 -4.5941 -4.1561 -4.1561 -3.9531 -3.9531 -3.9256 -3.9256 -3.6350 -3.6350 0.5384 0.5384 0.7637 0.7637 0.9526 0.9526 1.0113 1.0113 1.2244 1.2244 1.2698 1.2698 5.4924 5.4924 5.5896 5.5896 6.3913 6.3913 6.4141 6.4141 k = 0.0135 0.0135-0.0000 ( 6433 PWs) bands (ev): -11.9187 -11.9187 -11.2137 -11.2137 -10.7269 -10.7269 -10.3451 -10.3451 -4.6039 -4.6039 -4.5977 -4.5977 -4.1579 -4.1579 -3.9520 -3.9520 -3.9248 -3.9248 -3.6345 -3.6345 0.5408 0.5408 0.7680 0.7680 0.9536 0.9536 1.0139 1.0139 1.2264 1.2264 1.2723 1.2723 5.4856 5.4856 5.5817 5.5817 6.3932 6.3932 6.4139 6.4139 k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -11.9194 -11.9194 -11.2135 -11.2135 -10.7266 -10.7266 -10.3445 -10.3445 -4.6048 -4.6048 -4.5987 -4.5987 -4.1585 -4.1585 -3.9517 -3.9517 -3.9245 -3.9245 -3.6344 -3.6344 0.5416 0.5416 0.7695 0.7695 0.9539 0.9539 1.0147 1.0147 1.2270 1.2270 1.2732 1.2732 5.4833 5.4833 5.5791 5.5791 6.3936 6.3936 6.4143 6.4143 k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -11.9194 -11.9194 -11.2135 -11.2135 -10.7266 -10.7266 -10.3445 -10.3445 -4.6048 -4.6048 -4.5987 -4.5987 -4.1585 -4.1585 -3.9517 -3.9517 -3.9245 -3.9245 -3.6344 -3.6344 0.5416 0.5416 0.7695 0.7695 0.9539 0.9539 1.0147 1.0147 1.2270 1.2270 1.2732 1.2732 5.4833 5.4833 5.5791 5.5791 6.3936 6.3936 6.4143 6.4143 k = 0.0000 0.0000 0.0192 ( 6435 PWs) bands (ev): -11.9187 -11.9187 -11.2134 -11.2134 -10.7263 -10.7263 -10.3451 -10.3451 -4.6043 -4.6043 -4.5982 -4.5982 -4.1595 -4.1595 -3.9514 -3.9514 -3.9243 -3.9243 -3.6355 -3.6355 0.5392 0.5392 0.7688 0.7688 0.9514 0.9514 1.0124 1.0124 1.2262 1.2262 1.2726 1.2726 5.4695 5.4695 5.5983 5.5983 6.3951 6.3951 6.4160 6.4160 k = 0.0000 0.0000 0.0383 ( 6427 PWs) bands (ev): -11.9168 -11.9168 -11.2131 -11.2131 -10.7257 -10.7257 -10.3469 -10.3469 -4.6028 -4.6028 -4.5966 -4.5966 -4.1624 -4.1624 -3.9507 -3.9507 -3.9235 -3.9235 -3.6389 -3.6389 0.5319 0.5319 0.7666 0.7666 0.9440 0.9440 1.0053 1.0053 1.2236 1.2236 1.2709 1.2709 5.4437 5.4437 5.6402 5.6402 6.3996 6.3996 6.4210 6.4210 k = 0.0000 0.0000 0.0575 ( 6427 PWs) bands (ev): -11.9135 -11.9135 -11.2125 -11.2125 -10.7245 -10.7245 -10.3498 -10.3498 -4.6002 -4.6002 -4.5939 -4.5939 -4.1672 -4.1672 -3.9494 -3.9494 -3.9222 -3.9222 -3.6445 -3.6445 0.5202 0.5202 0.7627 0.7627 0.9320 0.9320 0.9938 0.9938 1.2192 1.2192 1.2679 1.2679 5.4188 5.4188 5.6921 5.6921 6.4070 6.4070 6.4294 6.4294 k = 0.0000 0.0000 0.0767 ( 6431 PWs) bands (ev): -11.9090 -11.9090 -11.2117 -11.2117 -10.7230 -10.7230 -10.3539 -10.3539 -4.5967 -4.5967 -4.5903 -4.5903 -4.1739 -4.1739 -3.9476 -3.9476 -3.9204 -3.9204 -3.6523 -3.6523 0.5042 0.5042 0.7567 0.7567 0.9159 0.9159 0.9780 0.9780 1.2126 1.2126 1.2635 1.2635 5.3984 5.3984 5.7505 5.7505 6.4172 6.4172 6.4410 6.4410 k = 0.0000 0.0000 0.0958 ( 6443 PWs) bands (ev): -11.9032 -11.9032 -11.2107 -11.2107 -10.7210 -10.7210 -10.3592 -10.3592 -4.5921 -4.5921 -4.5855 -4.5855 -4.1823 -4.1823 -3.9453 -3.9453 -3.9182 -3.9182 -3.6622 -3.6622 0.4844 0.4844 0.7481 0.7481 0.8965 0.8965 0.9582 0.9582 1.2037 1.2037 1.2577 1.2577 5.3838 5.3838 5.8141 5.8141 6.4303 6.4303 6.4558 6.4558 k = 0.0000 0.0000 0.1150 ( 6423 PWs) bands (ev): -11.8961 -11.8961 -11.2095 -11.2095 -10.7186 -10.7186 -10.3656 -10.3656 -4.5866 -4.5866 -4.5798 -4.5798 -4.1925 -4.1925 -3.9425 -3.9425 -3.9154 -3.9154 -3.6740 -3.6740 0.4612 0.4612 0.7365 0.7365 0.8745 0.8745 0.9348 0.9348 1.1924 1.1924 1.2504 1.2504 5.3755 5.3755 5.8825 5.8825 6.4460 6.4460 6.4735 6.4735 k = 0.0000 0.0000 0.1342 ( 6447 PWs) bands (ev): -11.8877 -11.8877 -11.2080 -11.2080 -10.7158 -10.7158 -10.3732 -10.3732 -4.5802 -4.5802 -4.5732 -4.5732 -4.2042 -4.2042 -3.9393 -3.9393 -3.9122 -3.9122 -3.6878 -3.6878 0.4351 0.4351 0.7212 0.7212 0.8508 0.8508 0.9081 0.9081 1.1784 1.1784 1.2415 1.2415 5.3740 5.3740 5.9552 5.9552 6.4643 6.4643 6.4940 6.4940 k = 0.0000 0.0000 0.1533 ( 6439 PWs) bands (ev): -11.8781 -11.8781 -11.2065 -11.2065 -10.7126 -10.7126 -10.3819 -10.3819 -4.5729 -4.5729 -4.5656 -4.5656 -4.2174 -4.2174 -3.9356 -3.9356 -3.9086 -3.9086 -3.7034 -3.7034 0.4065 0.4065 0.7019 0.7019 0.8262 0.8262 0.8785 0.8785 1.1619 1.1619 1.2310 1.2310 5.3796 5.3796 6.0319 6.0319 6.4851 6.4851 6.5172 6.5172 k = 0.0000 0.0000 0.1725 ( 6439 PWs) bands (ev): -11.8673 -11.8673 -11.2048 -11.2048 -10.7091 -10.7091 -10.3917 -10.3917 -4.5647 -4.5647 -4.5570 -4.5570 -4.2320 -4.2320 -3.9315 -3.9315 -3.9046 -3.9046 -3.7206 -3.7206 0.3757 0.3757 0.6782 0.6782 0.8014 0.8014 0.8462 0.8462 1.1427 1.1427 1.2188 1.2188 5.3923 5.3923 6.1123 6.1123 6.5082 6.5082 6.5429 6.5429 k = 0.0000 0.0000 0.1917 ( 6439 PWs) bands (ev): -11.8554 -11.8554 -11.2029 -11.2029 -10.7052 -10.7052 -10.4026 -10.4026 -4.5556 -4.5556 -4.5477 -4.5477 -4.2477 -4.2477 -3.9270 -3.9270 -3.9003 -3.9003 -3.7393 -3.7393 0.3432 0.3432 0.6502 0.6502 0.7766 0.7766 0.8117 0.8117 1.1211 1.1211 1.2051 1.2051 5.4122 5.4122 6.1961 6.1961 6.5335 6.5335 6.5708 6.5708 k = 0.0000 0.0000 0.2108 ( 6435 PWs) bands (ev): -11.8422 -11.8422 -11.2010 -11.2010 -10.7011 -10.7011 -10.4145 -10.4145 -4.5458 -4.5458 -4.5375 -4.5375 -4.2644 -4.2644 -3.9222 -3.9222 -3.8956 -3.8956 -3.7593 -3.7593 0.3093 0.3093 0.6183 0.6183 0.7519 0.7519 0.7752 0.7752 1.0973 1.0973 1.1899 1.1899 5.4392 5.4392 6.2827 6.2827 6.5610 6.5610 6.6007 6.6007 k = 0.0000 0.0000 0.2300 ( 6455 PWs) bands (ev): -11.8279 -11.8279 -11.1990 -11.1990 -10.6966 -10.6966 -10.4274 -10.4274 -4.5353 -4.5353 -4.5265 -4.5265 -4.2820 -4.2820 -3.9171 -3.9171 -3.8907 -3.8907 -3.7805 -3.7805 0.2744 0.2744 0.5834 0.5834 0.7268 0.7268 0.7371 0.7371 1.0715 1.0715 1.1734 1.1734 5.4732 5.4732 6.3715 6.3715 6.5909 6.5909 6.6324 6.6324 k = 0.0000 0.0000 0.2492 ( 6439 PWs) bands (ev): -11.8125 -11.8125 -11.1969 -11.1969 -10.6920 -10.6920 -10.4413 -10.4413 -4.5241 -4.5241 -4.5149 -4.5149 -4.3003 -4.3003 -3.9117 -3.9117 -3.8855 -3.8855 -3.8027 -3.8027 0.2387 0.2387 0.5460 0.5460 0.6977 0.6977 0.7012 0.7012 1.0439 1.0439 1.1557 1.1557 5.5140 5.5140 6.4614 6.4614 6.6235 6.6235 6.6658 6.6658 k = 0.0000 0.0000 0.2683 ( 6455 PWs) bands (ev): -11.7960 -11.7960 -11.1949 -11.1949 -10.6871 -10.6871 -10.4562 -10.4562 -4.5123 -4.5123 -4.5026 -4.5026 -4.3192 -4.3192 -3.9061 -3.9061 -3.8802 -3.8802 -3.8257 -3.8257 0.2027 0.2027 0.5070 0.5070 0.6573 0.6573 0.6746 0.6746 1.0151 1.0151 1.1369 1.1369 5.5613 5.5613 6.5498 6.5498 6.6610 6.6610 6.7006 6.7006 k = 0.0000 0.0000 0.2875 ( 6451 PWs) bands (ev): -11.7785 -11.7785 -11.1929 -11.1929 -10.6820 -10.6820 -10.4720 -10.4720 -4.5000 -4.5000 -4.4898 -4.4898 -4.3384 -4.3384 -3.9004 -3.9004 -3.8747 -3.8747 -3.8493 -3.8493 0.1666 0.1666 0.4670 0.4670 0.6163 0.6163 0.6469 0.6469 0.9852 0.9852 1.1172 1.1172 5.6147 5.6147 6.6291 6.6291 6.7103 6.7103 6.7366 6.7366 k = 0.0000 0.0000 0.3067 ( 6455 PWs) bands (ev): -11.7600 -11.7600 -11.1910 -11.1910 -10.6768 -10.6768 -10.4886 -10.4886 -4.4872 -4.4872 -4.4765 -4.4765 -4.3578 -4.3578 -3.8945 -3.8945 -3.8738 -3.8738 -3.8686 -3.8686 0.1306 0.1306 0.4264 0.4264 0.5749 0.5749 0.6181 0.6181 0.9547 0.9547 1.0967 1.0967 5.6737 5.6737 6.6873 6.6873 6.7735 6.7735 6.7826 6.7826 k = 0.0000 0.0000 0.3259 ( 6455 PWs) bands (ev): -11.7405 -11.7405 -11.1892 -11.1892 -10.6715 -10.6715 -10.5059 -10.5059 -4.4740 -4.4740 -4.4628 -4.4628 -4.3772 -4.3772 -3.8978 -3.8978 -3.8886 -3.8886 -3.8632 -3.8632 0.0951 0.0951 0.3857 0.3857 0.5333 0.5333 0.5882 0.5882 0.9240 0.9240 1.0758 1.0758 5.7380 5.7380 6.7305 6.7305 6.8113 6.8113 6.8712 6.8712 k = 0.0000 0.0000 0.3450 ( 6439 PWs) bands (ev): -11.7202 -11.7202 -11.1877 -11.1877 -10.6661 -10.6661 -10.5239 -10.5239 -4.4606 -4.4606 -4.4489 -4.4489 -4.3964 -4.3964 -3.9221 -3.9221 -3.8827 -3.8827 -3.8576 -3.8576 0.0602 0.0602 0.3453 0.3453 0.4920 0.4920 0.5572 0.5572 0.8933 0.8933 1.0544 1.0544 5.8070 5.8070 6.7691 6.7691 6.8497 6.8497 6.9420 6.9650 k = 0.0000 0.0000 0.3642 ( 6435 PWs) bands (ev): -11.6990 -11.6990 -11.1864 -11.1864 -10.6607 -10.6607 -10.5426 -10.5426 -4.4469 -4.4469 -4.4354 -4.4354 -4.4147 -4.4147 -3.9464 -3.9464 -3.8768 -3.8768 -3.8519 -3.8519 0.0263 0.0263 0.3056 0.3056 0.4512 0.4512 0.5254 0.5254 0.8630 0.8630 1.0329 1.0329 5.8801 5.8801 6.8062 6.8062 6.8885 6.8885 6.9841 6.9841 k = 0.0000 0.0000 0.3834 ( 6439 PWs) bands (ev): -11.6771 -11.6771 -11.1854 -11.1854 -10.6553 -10.6553 -10.5617 -10.5617 -4.4364 -4.4364 -4.4332 -4.4332 -4.4181 -4.4181 -3.9703 -3.9703 -3.8710 -3.8710 -3.8464 -3.8464 -0.0067 -0.0067 0.2669 0.2669 0.4111 0.4111 0.4928 0.4928 0.8334 0.8334 1.0114 1.0114 5.9567 5.9567 6.8429 6.8429 6.9275 6.9275 7.0278 7.0278 k = 0.0000 0.0000 0.4025 ( 6423 PWs) bands (ev): -11.6544 -11.6544 -11.1848 -11.1848 -10.6500 -10.6500 -10.5812 -10.5812 -4.4536 -4.4536 -4.4195 -4.4195 -4.4047 -4.4047 -3.9937 -3.9937 -3.8653 -3.8653 -3.8410 -3.8410 -0.0383 -0.0383 0.2295 0.2295 0.3720 0.3720 0.4598 0.4598 0.8046 0.8046 0.9901 0.9901 6.0362 6.0362 6.8793 6.8793 6.9666 6.9666 7.0728 7.0728 k = 0.0000 0.0000 0.4217 ( 6407 PWs) bands (ev): -11.6311 -11.6311 -11.1847 -11.1847 -10.6448 -10.6448 -10.6010 -10.6010 -4.4710 -4.4710 -4.4059 -4.4059 -4.3906 -4.3906 -4.0165 -4.0165 -3.8599 -3.8599 -3.8358 -3.8358 -0.0686 -0.0686 0.1937 0.1937 0.3341 0.3341 0.4267 0.4267 0.7770 0.7770 0.9692 0.9692 6.1178 6.1178 6.9154 6.9154 7.0056 7.0056 7.1188 7.1188 k = 0.0000 0.0000 0.4409 ( 6414 PWs) bands (ev): -11.6073 -11.6073 -11.1852 -11.1852 -10.6397 -10.6397 -10.6209 -10.6209 -4.4878 -4.4878 -4.3925 -4.3925 -4.3766 -4.3766 -4.0385 -4.0385 -3.8547 -3.8547 -3.8308 -3.8308 -0.0974 -0.0974 0.1597 0.1597 0.2977 0.2977 0.3937 0.3937 0.7506 0.7506 0.9488 0.9488 6.2007 6.2007 6.9512 6.9512 7.0442 7.0442 7.1657 7.1657 k = 0.0000 0.0000 0.4600 ( 6410 PWs) bands (ev): -11.5830 -11.5830 -11.1864 -11.1864 -10.6407 -10.6407 -10.6348 -10.6348 -4.5038 -4.5038 -4.3795 -4.3795 -4.3628 -4.3628 -4.0595 -4.0595 -3.8498 -3.8498 -3.8260 -3.8260 -0.1245 -0.1245 0.1278 0.1278 0.2630 0.2630 0.3612 0.3612 0.7256 0.7256 0.9292 0.9292 6.2841 6.2841 6.9866 6.9866 7.0823 7.0823 7.2130 7.2163 k = 0.0000 0.0000 0.4792 ( 6418 PWs) bands (ev): -11.5583 -11.5583 -11.1884 -11.1884 -10.6602 -10.6602 -10.6302 -10.6302 -4.5189 -4.5189 -4.3670 -4.3670 -4.3496 -4.3496 -4.0793 -4.0793 -3.8452 -3.8452 -3.8216 -3.8216 -0.1499 -0.1499 0.0982 0.0982 0.2303 0.2303 0.3294 0.3294 0.7023 0.7023 0.9105 0.9105 6.3672 6.3672 7.0214 7.0214 7.1197 7.1197 7.2344 7.2344 k = 0.0000 0.0000 0.4984 ( 6418 PWs) bands (ev): -11.5333 -11.5333 -11.1913 -11.1913 -10.6793 -10.6793 -10.6258 -10.6258 -4.5329 -4.5329 -4.3550 -4.3550 -4.3368 -4.3368 -4.0979 -4.0979 -3.8409 -3.8409 -3.8175 -3.8175 -0.1735 -0.1735 0.0711 0.0711 0.1997 0.1997 0.2989 0.2989 0.6805 0.6805 0.8928 0.8928 6.4489 6.4489 7.0554 7.0554 7.1562 7.1562 7.2518 7.2518 k = 0.0000 0.0000 0.5175 ( 6426 PWs) bands (ev): -11.5082 -11.5082 -11.1953 -11.1953 -10.6977 -10.6977 -10.6217 -10.6217 -4.5458 -4.5458 -4.3438 -4.3438 -4.3248 -4.3248 -4.1152 -4.1152 -3.8370 -3.8370 -3.8138 -3.8138 -0.1952 -0.1952 0.0465 0.0465 0.1713 0.1713 0.2698 0.2698 0.6606 0.6606 0.8764 0.8764 6.5281 6.5281 7.0885 7.0885 7.1914 7.1914 7.2683 7.2683 k = 0.0000 0.0000 0.5367 ( 6426 PWs) bands (ev): -11.4831 -11.4831 -11.2005 -11.2005 -10.7152 -10.7152 -10.6179 -10.6179 -4.5576 -4.5576 -4.3333 -4.3333 -4.3137 -4.3137 -4.1308 -4.1308 -3.8335 -3.8335 -3.8104 -3.8104 -0.2148 -0.2148 0.0247 0.0247 0.1455 0.1455 0.2425 0.2425 0.6425 0.6425 0.8613 0.8613 6.6038 6.6038 7.1204 7.1204 7.2252 7.2252 7.2838 7.2838 k = 0.0000 0.0000 0.5559 ( 6426 PWs) bands (ev): -11.4580 -11.4580 -11.2071 -11.2071 -10.7315 -10.7315 -10.6146 -10.6146 -4.5681 -4.5681 -4.3239 -4.3239 -4.3035 -4.3035 -4.1449 -4.1449 -3.8305 -3.8305 -3.8074 -3.8074 -0.2324 -0.2324 0.0056 0.0056 0.1224 0.1224 0.2174 0.2174 0.6263 0.6263 0.8476 0.8476 6.6747 6.6747 7.1508 7.1508 7.2573 7.2573 7.2980 7.2980 k = 0.0000 0.0000 0.5750 ( 6438 PWs) bands (ev): -11.4332 -11.4332 -11.2152 -11.2152 -10.7463 -10.7463 -10.6115 -10.6115 -4.5773 -4.5773 -4.3155 -4.3155 -4.2944 -4.2944 -4.1572 -4.1572 -3.8278 -3.8278 -3.8048 -3.8048 -0.2478 -0.2478 -0.0107 -0.0107 0.1020 0.1020 0.1947 0.1947 0.6122 0.6122 0.8356 0.8356 6.7396 6.7396 7.1795 7.1795 7.2872 7.2872 7.3108 7.3108 k = 0.0000 0.0000 0.5942 ( 6450 PWs) bands (ev): -11.4088 -11.4088 -11.2248 -11.2248 -10.7593 -10.7593 -10.6090 -10.6090 -4.5851 -4.5851 -4.3082 -4.3082 -4.2864 -4.2864 -4.1678 -4.1678 -3.8256 -3.8256 -3.8026 -3.8026 -0.2611 -0.2611 -0.0242 -0.0242 0.0845 0.0845 0.1749 0.1749 0.6001 0.6001 0.8252 0.8252 6.7972 6.7972 7.2061 7.2061 7.3145 7.3145 7.3220 7.3220 k = 0.0000 0.0000 0.6134 ( 6450 PWs) bands (ev): -11.3849 -11.3849 -11.2362 -11.2362 -10.7704 -10.7704 -10.6068 -10.6068 -4.5916 -4.5916 -4.3021 -4.3021 -4.2798 -4.2798 -4.1765 -4.1765 -3.8237 -3.8237 -3.8008 -3.8008 -0.2720 -0.2720 -0.0351 -0.0351 0.0701 0.0701 0.1581 0.1581 0.5901 0.5901 0.8166 0.8166 6.8461 6.8461 7.2299 7.2299 7.3309 7.3309 7.3394 7.3394 k = 0.0000 0.0000 0.6325 ( 6450 PWs) bands (ev): -11.3619 -11.3619 -11.2494 -11.2494 -10.7792 -10.7792 -10.6051 -10.6051 -4.5967 -4.5967 -4.2974 -4.2974 -4.2745 -4.2745 -4.1832 -4.1832 -3.8223 -3.8223 -3.7994 -3.7994 -0.2806 -0.2806 -0.0434 -0.0434 0.0588 0.0588 0.1447 0.1447 0.5823 0.5823 0.8098 0.8098 6.8854 6.8854 7.2503 7.2503 7.3384 7.3384 7.3600 7.3600 k = 0.0000 0.0000 0.6517 ( 6450 PWs) bands (ev): -11.3398 -11.3398 -11.2642 -11.2642 -10.7857 -10.7857 -10.6039 -10.6039 -4.6004 -4.6004 -4.2940 -4.2940 -4.2707 -4.2707 -4.1881 -4.1881 -3.8213 -3.8213 -3.7984 -3.7984 -0.2867 -0.2867 -0.0492 -0.0492 0.0506 0.0506 0.1350 0.1350 0.5767 0.5767 0.8050 0.8050 6.9141 6.9141 7.2661 7.2661 7.3438 7.3438 7.3761 7.3761 k = 0.0000 0.0000 0.6709 ( 6442 PWs) bands (ev): -11.3188 -11.3188 -11.2808 -11.2808 -10.7896 -10.7896 -10.6032 -10.6032 -4.6026 -4.6026 -4.2920 -4.2920 -4.2684 -4.2684 -4.1909 -4.1909 -3.8207 -3.8207 -3.7978 -3.7978 -0.2905 -0.2905 -0.0527 -0.0527 0.0457 0.0457 0.1290 0.1290 0.5733 0.5733 0.8020 0.8020 6.9316 6.9316 7.2763 7.2763 7.3471 7.3471 7.3866 7.3866 k = 0.0000 0.0000 0.6900 ( 6434 PWs) bands (ev): -11.3003 -11.3003 -11.2978 -11.2978 -10.7909 -10.7909 -10.6029 -10.6029 -4.6033 -4.6033 -4.2913 -4.2913 -4.2676 -4.2676 -4.1919 -4.1919 -3.8205 -3.8205 -3.7976 -3.7976 -0.2917 -0.2917 -0.0538 -0.0538 0.0441 0.0441 0.1270 0.1270 0.5722 0.5722 0.8010 0.8010 6.9375 6.9375 7.2798 7.2798 7.3482 7.3482 7.3902 7.3902 k = 0.0000 0.0000 0.6900 ( 6434 PWs) bands (ev): -11.3003 -11.3003 -11.2978 -11.2978 -10.7909 -10.7909 -10.6029 -10.6029 -4.6033 -4.6033 -4.2913 -4.2913 -4.2676 -4.2676 -4.1919 -4.1919 -3.8205 -3.8205 -3.7976 -3.7976 -0.2917 -0.2917 -0.0538 -0.0538 0.0441 0.0441 0.1270 0.1270 0.5722 0.5722 0.8010 0.8010 6.9375 6.9375 7.2798 7.2798 7.3482 7.3482 7.3902 7.3902 k = 0.0000 0.0192 0.6900 ( 6438 PWs) bands (ev): -11.3001 -11.3001 -11.2977 -11.2977 -10.7910 -10.7910 -10.6032 -10.6032 -4.6042 -4.6042 -4.2906 -4.2906 -4.2669 -4.2669 -4.1930 -4.1930 -3.8211 -3.8211 -3.7983 -3.7983 -0.2904 -0.2904 -0.0523 -0.0523 0.0457 0.0457 0.1282 0.1282 0.5729 0.5729 0.8015 0.8015 6.9361 6.9361 7.2555 7.2555 7.3387 7.3387 7.4168 7.4168 k = 0.0000 0.0385 0.6900 ( 6438 PWs) bands (ev): -11.2995 -11.2995 -11.2972 -11.2972 -10.7910 -10.7910 -10.6042 -10.6042 -4.6070 -4.6070 -4.2888 -4.2888 -4.2650 -4.2650 -4.1964 -4.1964 -3.8231 -3.8231 -3.8002 -3.8002 -0.2866 -0.2866 -0.0479 -0.0479 0.0504 0.0504 0.1318 0.1318 0.5748 0.5748 0.8028 0.8028 6.9317 6.9317 7.1997 7.1997 7.3327 7.3327 7.4229 7.4229 k = 0.0000 0.0577 0.6900 ( 6434 PWs) bands (ev): -11.2984 -11.2984 -11.2964 -11.2964 -10.7911 -10.7911 -10.6058 -10.6058 -4.6114 -4.6114 -4.2860 -4.2860 -4.2618 -4.2618 -4.2019 -4.2019 -3.8264 -3.8264 -3.8034 -3.8034 -0.2803 -0.2803 -0.0407 -0.0407 0.0581 0.0581 0.1380 0.1380 0.5777 0.5777 0.8053 0.8053 6.9238 6.9238 7.1316 7.1316 7.3286 7.3286 7.3916 7.3916 k = 0.0000 0.0769 0.6900 ( 6434 PWs) bands (ev): -11.2970 -11.2970 -11.2953 -11.2953 -10.7912 -10.7912 -10.6080 -10.6080 -4.6172 -4.6172 -4.2824 -4.2824 -4.2573 -4.2573 -4.2094 -4.2094 -3.8311 -3.8311 -3.8075 -3.8075 -0.2717 -0.2717 -0.0307 -0.0307 0.0684 0.0684 0.1472 0.1472 0.5810 0.5810 0.8092 0.8092 6.9112 6.9112 7.0581 7.0581 7.3168 7.3168 7.3518 7.3518 k = 0.0000 0.0962 0.6900 ( 6440 PWs) bands (ev): -11.2953 -11.2953 -11.2940 -11.2940 -10.7914 -10.7914 -10.6108 -10.6108 -4.6241 -4.6241 -4.2784 -4.2784 -4.2518 -4.2518 -4.2186 -4.2186 -3.8374 -3.8374 -3.8126 -3.8126 -0.2610 -0.2610 -0.0182 -0.0182 0.0809 0.0809 0.1600 0.1600 0.5841 0.5841 0.8150 0.8150 6.8894 6.8894 6.9854 6.9854 7.2684 7.2684 7.3355 7.3355 k = 0.0000 0.1154 0.6900 ( 6436 PWs) bands (ev): -11.2931 -11.2931 -11.2923 -11.2923 -10.7915 -10.7915 -10.6141 -10.6141 -4.6317 -4.6317 -4.2744 -4.2744 -4.2457 -4.2457 -4.2287 -4.2287 -3.8451 -3.8451 -3.8184 -3.8184 -0.2485 -0.2485 -0.0033 -0.0033 0.0951 0.0951 0.1767 0.1767 0.5865 0.5865 0.8230 0.8230 6.8452 6.8452 6.9273 6.9273 7.1988 7.1988 7.3314 7.3314 k = 0.0000 0.1346 0.6900 ( 6436 PWs) bands (ev): -11.2907 -11.2907 -11.2904 -11.2904 -10.7916 -10.7916 -10.6181 -10.6181 -4.6397 -4.6397 -4.2719 -4.2719 -4.2430 -4.2430 -4.2344 -4.2344 -3.8543 -3.8543 -3.8249 -3.8249 -0.2344 -0.2344 0.0138 0.0138 0.1105 0.1105 0.1977 0.1977 0.5875 0.5875 0.8335 0.8335 6.7727 6.7727 6.8886 6.8886 7.1232 7.1232 7.3289 7.3289 k = 0.0000 0.1538 0.6900 ( 6424 PWs) bands (ev): -11.2883 -11.2883 -11.2880 -11.2880 -10.7917 -10.7917 -10.6226 -10.6226 -4.6478 -4.6478 -4.2752 -4.2752 -4.2466 -4.2466 -4.2286 -4.2286 -3.8648 -3.8648 -3.8320 -3.8320 -0.2190 -0.2190 0.0326 0.0326 0.1270 0.1270 0.2232 0.2232 0.5868 0.5868 0.8466 0.8466 6.6879 6.6879 6.8506 6.8506 7.0495 7.0495 7.3268 7.3268 k = 0.0000 0.1731 0.6900 ( 6430 PWs) bands (ev): -11.2859 -11.2859 -11.2850 -11.2850 -10.7917 -10.7917 -10.6276 -10.6276 -4.6558 -4.6558 -4.2868 -4.2868 -4.2445 -4.2445 -4.2207 -4.2207 -3.8764 -3.8764 -3.8396 -3.8396 -0.2025 -0.2025 0.0528 0.0528 0.1446 0.1446 0.2527 0.2527 0.5844 0.5844 0.8621 0.8621 6.5990 6.5990 6.7993 6.7993 6.9862 6.9862 7.3247 7.3247 k = 0.0000 0.1923 0.6900 ( 6434 PWs) bands (ev): -11.2834 -11.2834 -11.2818 -11.2818 -10.7916 -10.7916 -10.6331 -10.6331 -4.6634 -4.6634 -4.3031 -4.3031 -4.2387 -4.2387 -4.2125 -4.2125 -3.8890 -3.8890 -3.8479 -3.8479 -0.1853 -0.1853 0.0739 0.0739 0.1636 0.1636 0.2858 0.2858 0.5805 0.5805 0.8795 0.8795 6.5091 6.5091 6.7297 6.7297 6.9387 6.9387 7.3223 7.3223 k = 0.0000 0.2115 0.6900 ( 6444 PWs) bands (ev): -11.2807 -11.2807 -11.2785 -11.2785 -10.7913 -10.7913 -10.6390 -10.6390 -4.6703 -4.6703 -4.3216 -4.3216 -4.2313 -4.2313 -4.2042 -4.2042 -3.9023 -3.9023 -3.8568 -3.8568 -0.1674 -0.1674 0.0953 0.0953 0.1841 0.1841 0.3220 0.3220 0.5755 0.5755 0.8983 0.8983 6.4195 6.4195 6.6457 6.6457 6.9039 6.9039 7.3196 7.3196 k = 0.0000 0.2308 0.6900 ( 6436 PWs) bands (ev): -11.2778 -11.2778 -11.2751 -11.2751 -10.7909 -10.7909 -10.6453 -10.6453 -4.6764 -4.6764 -4.3414 -4.3414 -4.2230 -4.2230 -4.1959 -4.1959 -3.9161 -3.9161 -3.8662 -3.8662 -0.1491 -0.1491 0.1164 0.1164 0.2061 0.2061 0.3604 0.3604 0.5701 0.5701 0.9180 0.9180 6.3313 6.3313 6.5545 6.5545 6.8763 6.8763 7.3156 7.3157 k = 0.0000 0.2500 0.6900 ( 6436 PWs) bands (ev): -11.2749 -11.2749 -11.2716 -11.2716 -10.7902 -10.7902 -10.6520 -10.6520 -4.6815 -4.6815 -4.3622 -4.3622 -4.2139 -4.2139 -4.1878 -4.1878 -3.9303 -3.9303 -3.8763 -3.8763 -0.1304 -0.1304 0.1365 0.1365 0.2295 0.2295 0.4000 0.4000 0.5653 0.5653 0.9377 0.9377 6.2456 6.2456 6.4606 6.4606 6.8524 6.8524 7.3083 7.3083 k = 0.0000 0.2692 0.6900 ( 6452 PWs) bands (ev): -11.2718 -11.2718 -11.2681 -11.2681 -10.7893 -10.7893 -10.6590 -10.6590 -4.6855 -4.6855 -4.3836 -4.3836 -4.2043 -4.2043 -4.1797 -4.1797 -3.9447 -3.9447 -3.8869 -3.8869 -0.1114 -0.1114 0.1551 0.1551 0.2540 0.2540 0.4390 0.4390 0.5630 0.5630 0.9568 0.9568 6.1630 6.1630 6.3670 6.3670 6.8308 6.8308 7.2891 7.2891 k = 0.0000 0.2885 0.6900 ( 6452 PWs) bands (ev): -11.2688 -11.2688 -11.2647 -11.2647 -10.7881 -10.7881 -10.6663 -10.6663 -4.6882 -4.6882 -4.4054 -4.4054 -4.1943 -4.1943 -4.1716 -4.1716 -3.9592 -3.9592 -3.8981 -3.8981 -0.0922 -0.0922 0.1714 0.1714 0.2792 0.2792 0.4735 0.4735 0.5672 0.5672 0.9747 0.9747 6.0845 6.0845 6.2754 6.2754 6.8109 6.8109 7.2496 7.2496 k = 0.0000 0.3077 0.6900 ( 6448 PWs) bands (ev): -11.2658 -11.2658 -11.2614 -11.2614 -10.7866 -10.7866 -10.6738 -10.6738 -4.6896 -4.6896 -4.4274 -4.4274 -4.1840 -4.1840 -4.1633 -4.1633 -3.9735 -3.9735 -3.9097 -3.9097 -0.0728 -0.0728 0.1847 0.1847 0.3047 0.3047 0.4967 0.4967 0.5848 0.5848 0.9908 0.9908 6.0108 6.0108 6.1873 6.1873 6.7928 6.7928 7.1997 7.1997 k = 0.0000 0.3269 0.6900 ( 6446 PWs) bands (ev): -11.2628 -11.2628 -11.2583 -11.2583 -10.7847 -10.7847 -10.6814 -10.6814 -4.6895 -4.6895 -4.4493 -4.4493 -4.1737 -4.1737 -4.1547 -4.1547 -3.9877 -3.9877 -3.9218 -3.9218 -0.0533 -0.0533 0.1945 0.1945 0.3300 0.3300 0.5069 0.5069 0.6171 0.6171 1.0045 1.0045 5.9426 5.9426 6.1036 6.1036 6.7767 6.7767 7.1471 7.1471 k = 0.0000 0.3462 0.6900 ( 6442 PWs) bands (ev): -11.2599 -11.2599 -11.2554 -11.2554 -10.7824 -10.7824 -10.6891 -10.6891 -4.6880 -4.6880 -4.4712 -4.4712 -4.1638 -4.1638 -4.1454 -4.1454 -4.0014 -4.0014 -3.9343 -3.9343 -0.0337 -0.0337 0.2002 0.2002 0.3548 0.3548 0.5109 0.5109 0.6572 0.6572 1.0153 1.0153 5.8806 5.8806 6.0253 6.0253 6.7629 6.7629 7.0944 7.0944 k = 0.0000 0.3654 0.6900 ( 6442 PWs) bands (ev): -11.2572 -11.2572 -11.2529 -11.2529 -10.7797 -10.7797 -10.6969 -10.6969 -4.6849 -4.6849 -4.4926 -4.4926 -4.1543 -4.1543 -4.1352 -4.1352 -4.0148 -4.0148 -3.9472 -3.9472 -0.0140 -0.0140 0.2016 0.2016 0.3788 0.3788 0.5130 0.5130 0.7000 0.7000 1.0227 1.0227 5.8253 5.8253 5.9532 5.9532 6.7517 6.7517 7.0431 7.0431 k = 0.0000 0.3846 0.6900 ( 6442 PWs) bands (ev): -11.2546 -11.2546 -11.2506 -11.2506 -10.7765 -10.7765 -10.7047 -10.7047 -4.6803 -4.6803 -4.5135 -4.5135 -4.1455 -4.1455 -4.1240 -4.1240 -4.0277 -4.0277 -3.9604 -3.9604 0.0058 0.0058 0.1989 0.1989 0.4017 0.4017 0.5147 0.5147 0.7430 0.7430 1.0263 1.0263 5.7774 5.7774 5.8880 5.8880 6.7437 6.7437 6.9942 6.9942 k = 0.0000 0.4038 0.6900 ( 6444 PWs) bands (ev): -11.2523 -11.2523 -11.2487 -11.2487 -10.7728 -10.7728 -10.7123 -10.7123 -4.6741 -4.6741 -4.5337 -4.5337 -4.1371 -4.1371 -4.1120 -4.1120 -4.0400 -4.0400 -3.9739 -3.9739 0.0256 0.0256 0.1923 0.1923 0.4231 0.4231 0.5160 0.5160 0.7851 0.7851 1.0258 1.0258 5.7375 5.7375 5.8302 5.8302 6.7393 6.7393 6.9485 6.9485 k = 0.0000 0.4231 0.6900 ( 6452 PWs) bands (ev): -11.2502 -11.2502 -11.2472 -11.2472 -10.7687 -10.7687 -10.7199 -10.7199 -4.6664 -4.6664 -4.5532 -4.5532 -4.1289 -4.1289 -4.0994 -4.0994 -4.0516 -4.0516 -3.9876 -3.9876 0.0454 0.0454 0.1825 0.1825 0.4429 0.4429 0.5165 0.5165 0.8253 0.8253 1.0210 1.0210 5.7058 5.7058 5.7805 5.7805 6.7389 6.7389 6.9064 6.9064 k = 0.0000 0.4423 0.6900 ( 6464 PWs) bands (ev): -11.2485 -11.2485 -11.2461 -11.2461 -10.7640 -10.7640 -10.7272 -10.7272 -4.6571 -4.6571 -4.5717 -4.5717 -4.1207 -4.1207 -4.0868 -4.0868 -4.0622 -4.0622 -4.0015 -4.0015 0.0650 0.0650 0.1700 0.1700 0.4606 0.4606 0.5155 0.5155 0.8630 0.8630 1.0116 1.0116 5.6829 5.6829 5.7392 5.7392 6.7428 6.7428 6.8685 6.8685 k = 0.0000 0.4615 0.6900 ( 6468 PWs) bands (ev): -11.2470 -11.2470 -11.2454 -11.2454 -10.7589 -10.7589 -10.7343 -10.7343 -4.6464 -4.6464 -4.5891 -4.5891 -4.1123 -4.1123 -4.0789 -4.0789 -4.0672 -4.0672 -4.0155 -4.0155 0.0844 0.0844 0.1554 0.1554 0.4761 0.4761 0.5126 0.5126 0.8977 0.8977 0.9976 0.9976 5.6691 5.6691 5.7067 5.7067 6.7513 6.7513 6.8352 6.8352 k = 0.0000 0.4808 0.6900 ( 6464 PWs) bands (ev): -11.2460 -11.2460 -11.2452 -11.2452 -10.7534 -10.7534 -10.7410 -10.7410 -4.6341 -4.6341 -4.6054 -4.6054 -4.1037 -4.1037 -4.0856 -4.0856 -4.0568 -4.0568 -4.0294 -4.0294 0.1034 0.1034 0.1391 0.1391 0.4892 0.4892 0.5074 0.5074 0.9288 0.9288 0.9790 0.9790 5.6645 5.6645 5.6833 5.6833 6.7648 6.7648 6.8067 6.8067 k = 0.0000 0.5000 0.6900 ( 6468 PWs) bands (ev): -11.2454 -11.2454 -11.2454 -11.2454 -10.7474 -10.7474 -10.7474 -10.7474 -4.6204 -4.6204 -4.6204 -4.6204 -4.0947 -4.0947 -4.0947 -4.0947 -4.0433 -4.0433 -4.0433 -4.0433 0.1217 0.1217 0.1217 0.1217 0.4996 0.4996 0.4996 0.4996 0.9560 0.9560 0.9560 0.9560 5.6692 5.6692 5.6692 5.6692 6.7832 6.7832 6.7832 6.7832 k = 0.0000 0.5000 0.6900 ( 6468 PWs) bands (ev): -11.2454 -11.2454 -11.2454 -11.2454 -10.7474 -10.7474 -10.7474 -10.7474 -4.6204 -4.6204 -4.6204 -4.6204 -4.0947 -4.0947 -4.0947 -4.0947 -4.0433 -4.0433 -4.0433 -4.0433 0.1217 0.1217 0.1217 0.1217 0.4996 0.4996 0.4996 0.4996 0.9560 0.9560 0.9560 0.9560 5.6692 5.6692 5.6692 5.6692 6.7832 6.7832 6.7832 6.7832 k = 0.0192 0.5000 0.6900 ( 6468 PWs) bands (ev): -11.2453 -11.2453 -11.2453 -11.2453 -10.7475 -10.7475 -10.7474 -10.7474 -4.6215 -4.6215 -4.6208 -4.6208 -4.1142 -4.1142 -4.1053 -4.1053 -4.0323 -4.0323 -4.0243 -4.0243 0.1173 0.1173 0.1293 0.1293 0.4938 0.4938 0.5087 0.5087 0.9550 0.9550 0.9573 0.9573 5.6687 5.6687 5.6695 5.6695 6.7754 6.7754 6.7807 6.7807 k = 0.0385 0.5000 0.6900 ( 6460 PWs) bands (ev): -11.2449 -11.2449 -11.2449 -11.2449 -10.7477 -10.7477 -10.7476 -10.7476 -4.6239 -4.6239 -4.6225 -4.6225 -4.1428 -4.1428 -4.1319 -4.1319 -4.0052 -4.0052 -3.9961 -3.9961 0.1161 0.1161 0.1399 0.1399 0.4913 0.4913 0.5209 0.5209 0.9541 0.9541 0.9588 0.9588 5.6680 5.6680 5.6696 5.6696 6.7579 6.7579 6.7680 6.7680 k = 0.0577 0.5000 0.6900 ( 6460 PWs) bands (ev): -11.2443 -11.2443 -11.2443 -11.2443 -10.7480 -10.7480 -10.7479 -10.7479 -4.6276 -4.6276 -4.6256 -4.6256 -4.1731 -4.1731 -4.1615 -4.1615 -3.9753 -3.9753 -3.9663 -3.9663 0.1181 0.1181 0.1536 0.1536 0.4920 0.4920 0.5362 0.5362 0.9534 0.9534 0.9606 0.9606 5.6669 5.6669 5.6693 5.6693 6.7314 6.7314 6.7456 6.7456 k = 0.0769 0.5000 0.6900 ( 6456 PWs) bands (ev): -11.2434 -11.2434 -11.2434 -11.2434 -10.7484 -10.7484 -10.7484 -10.7484 -4.6326 -4.6326 -4.6300 -4.6300 -4.2036 -4.2036 -4.1916 -4.1916 -3.9448 -3.9448 -3.9362 -3.9362 0.1232 0.1232 0.1700 0.1700 0.4959 0.4959 0.5545 0.5545 0.9528 0.9528 0.9626 0.9626 5.6655 5.6655 5.6687 5.6687 6.6970 6.6970 6.7144 6.7144 k = 0.0962 0.5000 0.6900 ( 6448 PWs) bands (ev): -11.2424 -11.2424 -11.2424 -11.2424 -10.7490 -10.7490 -10.7489 -10.7489 -4.6388 -4.6388 -4.6356 -4.6356 -4.2339 -4.2339 -4.2216 -4.2216 -3.9145 -3.9145 -3.9064 -3.9064 0.1315 0.1315 0.1890 0.1890 0.5030 0.5030 0.5755 0.5755 0.9525 0.9525 0.9650 0.9650 5.6633 5.6633 5.6673 5.6673 6.6561 6.6561 6.6759 6.6759 k = 0.1154 0.5000 0.6900 ( 6456 PWs) bands (ev): -11.2411 -11.2411 -11.2411 -11.2411 -10.7497 -10.7497 -10.7496 -10.7496 -4.6460 -4.6460 -4.6424 -4.6424 -4.2636 -4.2636 -4.2512 -4.2512 -3.8847 -3.8847 -3.8771 -3.8771 0.1426 0.1426 0.2103 0.2103 0.5131 0.5131 0.5992 0.5992 0.9524 0.9524 0.9677 0.9677 5.6602 5.6602 5.6651 5.6651 6.6102 6.6102 6.6315 6.6315 k = 0.1346 0.5000 0.6900 ( 6456 PWs) bands (ev): -11.2396 -11.2396 -11.2396 -11.2396 -10.7504 -10.7504 -10.7503 -10.7503 -4.6542 -4.6542 -4.6501 -4.6501 -4.2928 -4.2928 -4.2803 -4.2803 -3.8555 -3.8555 -3.8484 -3.8484 0.1566 0.1566 0.2336 0.2336 0.5261 0.5261 0.6251 0.6251 0.9525 0.9525 0.9709 0.9709 5.6558 5.6558 5.6615 5.6615 6.5608 6.5608 6.5829 6.5829 k = 0.1538 0.5000 0.6900 ( 6452 PWs) bands (ev): -11.2380 -11.2380 -11.2380 -11.2380 -10.7513 -10.7513 -10.7512 -10.7512 -4.6631 -4.6631 -4.6586 -4.6586 -4.3212 -4.3212 -4.3087 -4.3087 -3.8272 -3.8272 -3.8206 -3.8206 0.1731 0.1731 0.2586 0.2586 0.5419 0.5419 0.6531 0.6531 0.9529 0.9529 0.9746 0.9746 5.6496 5.6496 5.6561 5.6561 6.5096 6.5096 6.5319 6.5319 k = 0.1731 0.5000 0.6900 ( 6448 PWs) bands (ev): -11.2362 -11.2362 -11.2362 -11.2362 -10.7522 -10.7522 -10.7522 -10.7522 -4.6726 -4.6726 -4.6679 -4.6679 -4.3486 -4.3486 -4.3363 -4.3363 -3.7998 -3.7998 -3.7937 -3.7937 0.1919 0.1919 0.2847 0.2847 0.5602 0.5602 0.6828 0.6828 0.9535 0.9535 0.9788 0.9788 5.6410 5.6410 5.6482 5.6482 6.4583 6.4583 6.4804 6.4804 k = 0.1923 0.5000 0.6900 ( 6440 PWs) bands (ev): -11.2343 -11.2343 -11.2343 -11.2343 -10.7533 -10.7533 -10.7532 -10.7532 -4.6826 -4.6826 -4.6777 -4.6777 -4.3751 -4.3751 -4.3630 -4.3630 -3.7734 -3.7734 -3.7678 -3.7678 0.2128 0.2128 0.3117 0.3117 0.5810 0.5810 0.7139 0.7139 0.9545 0.9545 0.9836 0.9836 5.6294 5.6294 5.6372 5.6372 6.4088 6.4088 6.4303 6.4303 k = 0.2115 0.5000 0.6900 ( 6444 PWs) bands (ev): -11.2323 -11.2323 -11.2323 -11.2323 -10.7544 -10.7544 -10.7543 -10.7543 -4.6929 -4.6929 -4.6878 -4.6878 -4.4006 -4.4006 -4.3887 -4.3887 -3.7482 -3.7482 -3.7431 -3.7431 0.2354 0.2354 0.3389 0.3389 0.6038 0.6038 0.7460 0.7460 0.9559 0.9559 0.9892 0.9892 5.6139 5.6139 5.6224 5.6224 6.3627 6.3627 6.3834 6.3834 k = 0.2308 0.5000 0.6900 ( 6436 PWs) bands (ev): -11.2302 -11.2302 -11.2302 -11.2302 -10.7555 -10.7555 -10.7554 -10.7554 -4.7032 -4.7032 -4.6981 -4.6981 -4.4249 -4.4249 -4.4134 -4.4134 -3.7243 -3.7243 -3.7196 -3.7196 0.2594 0.2594 0.3659 0.3659 0.6286 0.6286 0.7785 0.7785 0.9579 0.9579 0.9954 0.9954 5.5941 5.5941 5.6029 5.6029 6.3218 6.3218 6.3414 6.3414 k = 0.2500 0.5000 0.6900 ( 6436 PWs) bands (ev): -11.2280 -11.2280 -11.2280 -11.2280 -10.7566 -10.7566 -10.7565 -10.7565 -4.7136 -4.7136 -4.7084 -4.7084 -4.4479 -4.4479 -4.4369 -4.4369 -3.7017 -3.7017 -3.6975 -3.6975 0.2844 0.2844 0.3922 0.3922 0.6550 0.6550 0.8109 0.8109 0.9604 0.9604 1.0024 1.0024 5.5694 5.5694 5.5785 5.5785 6.2874 6.2874 6.3058 6.3058 k = 0.2692 0.5000 0.6900 ( 6432 PWs) bands (ev): -11.2259 -11.2259 -11.2259 -11.2259 -10.7578 -10.7578 -10.7577 -10.7577 -4.7237 -4.7237 -4.7186 -4.7186 -4.4697 -4.4697 -4.4592 -4.4592 -3.6806 -3.6806 -3.6768 -3.6768 0.3101 0.3101 0.4174 0.4174 0.6827 0.6827 0.8426 0.8426 0.9639 0.9639 1.0101 1.0101 5.5400 5.5400 5.5492 5.5492 6.2605 6.2605 6.2775 6.2775 k = 0.2885 0.5000 0.6900 ( 6428 PWs) bands (ev): -11.2238 -11.2238 -11.2237 -11.2237 -10.7590 -10.7590 -10.7589 -10.7589 -4.7334 -4.7334 -4.7286 -4.7286 -4.4900 -4.4900 -4.4802 -4.4802 -3.6609 -3.6609 -3.6575 -3.6575 0.3360 0.3360 0.4408 0.4408 0.7113 0.7113 0.8726 0.8726 0.9686 0.9686 1.0186 1.0186 5.5062 5.5062 5.5153 5.5153 6.2414 6.2414 6.2570 6.2570 k = 0.3077 0.5000 0.6900 ( 6432 PWs) bands (ev): -11.2217 -11.2217 -11.2217 -11.2217 -10.7601 -10.7601 -10.7600 -10.7600 -4.7426 -4.7426 -4.7380 -4.7380 -4.5089 -4.5089 -4.4998 -4.4998 -3.6427 -3.6427 -3.6397 -3.6397 0.3617 0.3617 0.4623 0.4623 0.7404 0.7404 0.8996 0.8996 0.9755 0.9755 1.0277 1.0277 5.4692 5.4692 5.4780 5.4780 6.2301 6.2301 6.2442 6.2442 k = 0.3269 0.5000 0.6900 ( 6432 PWs) bands (ev): -11.2197 -11.2197 -11.2196 -11.2196 -10.7613 -10.7613 -10.7612 -10.7612 -4.7513 -4.7513 -4.7470 -4.7470 -4.5263 -4.5263 -4.5179 -4.5179 -3.6262 -3.6262 -3.6235 -3.6235 0.3868 0.3868 0.4815 0.4815 0.7694 0.7694 0.9218 0.9218 0.9859 0.9859 1.0373 1.0373 5.4301 5.4301 5.4386 5.4386 6.2258 6.2258 6.2386 6.2386 k = 0.3462 0.5000 0.6900 ( 6416 PWs) bands (ev): -11.2178 -11.2178 -11.2177 -11.2177 -10.7623 -10.7623 -10.7622 -10.7622 -4.7592 -4.7592 -4.7552 -4.7552 -4.5420 -4.5420 -4.5344 -4.5344 -3.6112 -3.6112 -3.6089 -3.6089 0.4110 0.4110 0.4982 0.4982 0.7978 0.7978 0.9377 0.9377 1.0007 1.0007 1.0472 1.0472 5.3906 5.3906 5.3985 5.3985 6.2279 6.2279 6.2395 6.2395 k = 0.3654 0.5000 0.6900 ( 6416 PWs) bands (ev): -11.2160 -11.2160 -11.2160 -11.2160 -10.7633 -10.7633 -10.7632 -10.7632 -4.7663 -4.7663 -4.7627 -4.7627 -4.5561 -4.5561 -4.5493 -4.5493 -3.5980 -3.5980 -3.5960 -3.5960 0.4338 0.4338 0.5122 0.5122 0.8251 0.8251 0.9479 0.9479 1.0187 1.0187 1.0571 1.0571 5.3520 5.3520 5.3594 5.3594 6.2356 6.2356 6.2461 6.2461 k = 0.3846 0.5000 0.6900 ( 6396 PWs) bands (ev): -11.2144 -11.2144 -11.2144 -11.2144 -10.7642 -10.7642 -10.7641 -10.7641 -4.7726 -4.7726 -4.7694 -4.7694 -4.5684 -4.5684 -4.5625 -4.5625 -3.5864 -3.5864 -3.5847 -3.5847 0.4550 0.4550 0.5236 0.5236 0.8508 0.8508 0.9543 0.9543 1.0374 1.0374 1.0669 1.0669 5.3158 5.3158 5.3224 5.3224 6.2481 6.2481 6.2577 6.2577 k = 0.4038 0.5000 0.6900 ( 6408 PWs) bands (ev): -11.2130 -11.2130 -11.2130 -11.2130 -10.7650 -10.7650 -10.7649 -10.7649 -4.7779 -4.7779 -4.7752 -4.7752 -4.5789 -4.5789 -4.5739 -4.5739 -3.5766 -3.5766 -3.5752 -3.5752 0.4742 0.4742 0.5322 0.5322 0.8743 0.8743 0.9584 0.9584 1.0549 1.0549 1.0761 1.0761 5.2832 5.2832 5.2890 5.2890 6.2648 6.2648 6.2737 6.2737 k = 0.4231 0.5000 0.6900 ( 6416 PWs) bands (ev): -11.2118 -11.2118 -11.2118 -11.2118 -10.7656 -10.7656 -10.7656 -10.7656 -4.7822 -4.7822 -4.7800 -4.7800 -4.5874 -4.5874 -4.5834 -4.5834 -3.5685 -3.5685 -3.5674 -3.5674 0.4912 0.4912 0.5381 0.5381 0.8953 0.8953 0.9606 0.9606 1.0700 1.0700 1.0843 1.0843 5.2552 5.2552 5.2601 5.2601 6.2850 6.2850 6.2934 6.2934 k = 0.4423 0.5000 0.6900 ( 6412 PWs) bands (ev): -11.2109 -11.2109 -11.2109 -11.2109 -10.7661 -10.7661 -10.7661 -10.7661 -4.7856 -4.7856 -4.7839 -4.7839 -4.5940 -4.5940 -4.5910 -4.5910 -3.5621 -3.5621 -3.5613 -3.5613 0.5060 0.5060 0.5414 0.5414 0.9134 0.9134 0.9610 0.9610 1.0821 1.0821 1.0912 1.0912 5.2328 5.2328 5.2365 5.2365 6.3084 6.3084 6.3165 6.3165 k = 0.4615 0.5000 0.6900 ( 6416 PWs) bands (ev): -11.2102 -11.2102 -11.2102 -11.2102 -10.7665 -10.7665 -10.7665 -10.7665 -4.7879 -4.7879 -4.7868 -4.7868 -4.5986 -4.5986 -4.5966 -4.5966 -3.5576 -3.5576 -3.5570 -3.5570 0.5183 0.5183 0.5420 0.5420 0.9285 0.9285 0.9595 0.9595 1.0911 1.0911 1.0962 1.0962 5.2165 5.2165 5.2190 5.2190 6.3345 6.3345 6.3425 6.3425 k = 0.4808 0.5000 0.6900 ( 6424 PWs) bands (ev): -11.2098 -11.2098 -11.2098 -11.2098 -10.7668 -10.7668 -10.7667 -10.7667 -4.7892 -4.7892 -4.7886 -4.7886 -4.6012 -4.6012 -4.6002 -4.6002 -3.5548 -3.5548 -3.5545 -3.5545 0.5281 0.5281 0.5399 0.5399 0.9405 0.9405 0.9558 0.9558 1.0969 1.0969 1.0991 1.0991 5.2068 5.2068 5.2081 5.2081 6.3630 6.3630 6.3710 6.3710 k = 0.5000 0.5000 0.6900 ( 6432 PWs) bands (ev): -11.2097 -11.2097 -11.2097 -11.2097 -10.7668 -10.7668 -10.7668 -10.7668 -4.7894 -4.7894 -4.7894 -4.7894 -4.6017 -4.6017 -4.6017 -4.6017 -3.5538 -3.5538 -3.5538 -3.5538 0.5353 0.5353 0.5353 0.5353 0.9495 0.9495 0.9495 0.9495 1.0995 1.0995 1.0995 1.0995 5.2040 5.2040 5.2040 5.2040 6.3915 6.3915 6.3915 6.3915 k = 0.5000 0.5000 0.6900 ( 6432 PWs) bands (ev): -11.2097 -11.2097 -11.2097 -11.2097 -10.7668 -10.7668 -10.7668 -10.7668 -4.7894 -4.7894 -4.7894 -4.7894 -4.6017 -4.6017 -4.6017 -4.6017 -3.5538 -3.5538 -3.5538 -3.5538 0.5353 0.5353 0.5353 0.5353 0.9495 0.9495 0.9495 0.9495 1.0995 1.0995 1.0995 1.0995 5.2040 5.2040 5.2040 5.2040 6.3915 6.3915 6.3915 6.3915 k = 0.4865 0.4865 0.6900 ( 6426 PWs) bands (ev): -11.2098 -11.2098 -11.2098 -11.2098 -10.7669 -10.7669 -10.7665 -10.7665 -4.7900 -4.7900 -4.7878 -4.7878 -4.6014 -4.6014 -4.6000 -4.6000 -3.5552 -3.5552 -3.5541 -3.5541 0.5281 0.5281 0.5399 0.5399 0.9406 0.9406 0.9557 0.9557 1.0968 1.0968 1.0992 1.0992 5.2065 5.2065 5.2083 5.2083 6.3540 6.3540 6.3945 6.3945 k = 0.4730 0.4730 0.6900 ( 6414 PWs) bands (ev): -11.2103 -11.2103 -11.2101 -11.2101 -10.7673 -10.7673 -10.7657 -10.7657 -4.7914 -4.7914 -4.7832 -4.7832 -4.5998 -4.5998 -4.5957 -4.5957 -3.5594 -3.5594 -3.5551 -3.5551 0.5184 0.5184 0.5420 0.5420 0.9292 0.9292 0.9588 0.9588 1.0908 1.0908 1.0967 1.0967 5.2151 5.2151 5.2203 5.2203 6.3142 6.3142 6.3950 6.3950 k = 0.4595 0.4595 0.6900 ( 6414 PWs) bands (ev): -11.2111 -11.2111 -11.2107 -11.2107 -10.7679 -10.7679 -10.7643 -10.7643 -4.7936 -4.7936 -4.7756 -4.7756 -4.5970 -4.5970 -4.5887 -4.5887 -3.5664 -3.5664 -3.5568 -3.5568 0.5062 0.5062 0.5416 0.5416 0.9153 0.9153 0.9586 0.9586 1.0815 1.0815 1.0924 1.0924 5.2293 5.2293 5.2401 5.2401 6.2778 6.2778 6.3966 6.3966 k = 0.4459 0.4459 0.6900 ( 6426 PWs) bands (ev): -11.2123 -11.2123 -11.2115 -11.2115 -10.7687 -10.7687 -10.7624 -10.7624 -4.7962 -4.7962 -4.7649 -4.7649 -4.5931 -4.5931 -4.5794 -4.5794 -3.5760 -3.5760 -3.5593 -3.5593 0.4915 0.4915 0.5387 0.5387 0.8990 0.8990 0.9548 0.9548 1.0693 1.0693 1.0864 1.0864 5.2491 5.2491 5.2675 5.2675 6.2454 6.2454 6.4002 6.4002 k = 0.4324 0.4324 0.6900 ( 6426 PWs) bands (ev): -11.2137 -11.2137 -11.2125 -11.2125 -10.7698 -10.7698 -10.7599 -10.7599 -4.7990 -4.7990 -4.7513 -4.7513 -4.5882 -4.5882 -4.5682 -4.5682 -3.5883 -3.5883 -3.5623 -3.5623 0.4744 0.4744 0.5334 0.5334 0.8805 0.8805 0.9466 0.9466 1.0548 1.0548 1.0790 1.0790 5.2745 5.2745 5.3022 5.3022 6.2172 6.2172 6.4066 6.4066 k = 0.4189 0.4189 0.6900 ( 6424 PWs) bands (ev): -11.2154 -11.2154 -11.2137 -11.2137 -10.7710 -10.7710 -10.7569 -10.7569 -4.8016 -4.8016 -4.7347 -4.7347 -4.5822 -4.5822 -4.5553 -4.5553 -3.6031 -3.6031 -3.5661 -3.5661 0.4551 0.4551 0.5258 0.5258 0.8598 0.8598 0.9338 0.9338 1.0388 1.0388 1.0704 1.0704 5.3053 5.3053 5.3438 5.3438 6.1934 6.1934 6.4162 6.4162 k = 0.4054 0.4054 0.6900 ( 6420 PWs) bands (ev): -11.2174 -11.2174 -11.2152 -11.2152 -10.7723 -10.7723 -10.7535 -10.7535 -4.8039 -4.8039 -4.7154 -4.7154 -4.5751 -4.5751 -4.5412 -4.5412 -3.6203 -3.6203 -3.5704 -3.5704 0.4336 0.4336 0.5159 0.5159 0.8371 0.8371 0.9159 0.9159 1.0221 1.0221 1.0610 1.0610 5.3413 5.3413 5.3919 5.3919 6.1740 6.1740 6.4295 6.4295 k = 0.3919 0.3919 0.6900 ( 6408 PWs) bands (ev): -11.2197 -11.2197 -11.2169 -11.2169 -10.7738 -10.7738 -10.7495 -10.7495 -4.8056 -4.8056 -4.6934 -4.6934 -4.5671 -4.5671 -4.5260 -4.5260 -3.6397 -3.6397 -3.5754 -3.5754 0.4101 0.4101 0.5040 0.5040 0.8123 0.8123 0.8931 0.8931 1.0048 1.0048 1.0510 1.0510 5.3825 5.3825 5.4459 5.4459 6.1593 6.1593 6.4465 6.4465 k = 0.3784 0.3784 0.6900 ( 6410 PWs) bands (ev): -11.2222 -11.2222 -11.2188 -11.2188 -10.7754 -10.7754 -10.7451 -10.7451 -4.8065 -4.8065 -4.6688 -4.6688 -4.5580 -4.5580 -4.5101 -4.5101 -3.6611 -3.6611 -3.5810 -3.5810 0.3847 0.3847 0.4900 0.4900 0.7855 0.7855 0.8661 0.8661 0.9869 0.9869 1.0404 1.0404 5.4286 5.4286 5.5055 5.5055 6.1492 6.1492 6.4674 6.4674 k = 0.3649 0.3649 0.6900 ( 6418 PWs) bands (ev): -11.2249 -11.2249 -11.2210 -11.2210 -10.7770 -10.7770 -10.7403 -10.7403 -4.8067 -4.8067 -4.6418 -4.6418 -4.5480 -4.5480 -4.4937 -4.4937 -3.6845 -3.6845 -3.5871 -3.5871 0.3576 0.3576 0.4742 0.4742 0.7568 0.7568 0.8356 0.8356 0.9684 0.9684 1.0295 1.0295 5.4795 5.4795 5.5701 5.5701 6.1439 6.1439 6.4921 6.4921 k = 0.3514 0.3514 0.6900 ( 6430 PWs) bands (ev): -11.2279 -11.2279 -11.2235 -11.2235 -10.7786 -10.7786 -10.7351 -10.7351 -4.8059 -4.8059 -4.6124 -4.6124 -4.5372 -4.5372 -4.4770 -4.4770 -3.7095 -3.7095 -3.5938 -3.5938 0.3290 0.3290 0.4566 0.4566 0.7262 0.7262 0.8025 0.8025 0.9492 0.9492 1.0183 1.0183 5.5348 5.5348 5.6391 5.6391 6.1433 6.1433 6.5203 6.5203 k = 0.3378 0.3378 0.6900 ( 6438 PWs) bands (ev): -11.2310 -11.2310 -11.2261 -11.2261 -10.7803 -10.7803 -10.7295 -10.7295 -4.8042 -4.8042 -4.5809 -4.5809 -4.5254 -4.5254 -4.4601 -4.4601 -3.7359 -3.7359 -3.6010 -3.6010 0.2990 0.2990 0.4375 0.4375 0.6939 0.6939 0.7676 0.7676 0.9292 0.9292 1.0069 1.0069 5.5945 5.5945 5.7120 5.7120 6.1475 6.1475 6.5520 6.5520 k = 0.3243 0.3243 0.6900 ( 6432 PWs) bands (ev): -11.2343 -11.2343 -11.2290 -11.2290 -10.7819 -10.7819 -10.7236 -10.7236 -4.8015 -4.8015 -4.5475 -4.5475 -4.5128 -4.5128 -4.4433 -4.4433 -3.7636 -3.7636 -3.6087 -3.6087 0.2679 0.2679 0.4170 0.4170 0.6600 0.6600 0.7315 0.7315 0.9085 0.9085 0.9952 0.9952 5.6583 5.6583 5.7883 5.7883 6.1564 6.1564 6.5868 6.5868 k = 0.3108 0.3108 0.6900 ( 6424 PWs) bands (ev): -11.2378 -11.2378 -11.2322 -11.2322 -10.7834 -10.7834 -10.7174 -10.7174 -4.7977 -4.7977 -4.5124 -4.5124 -4.4992 -4.4992 -4.4267 -4.4267 -3.7924 -3.7924 -3.6168 -3.6168 0.2358 0.2358 0.3952 0.3952 0.6247 0.6247 0.6948 0.6948 0.8872 0.8872 0.9833 0.9833 5.7258 5.7258 5.8674 5.8674 6.1700 6.1700 6.6242 6.6242 k = 0.2973 0.2973 0.6900 ( 6416 PWs) bands (ev): -11.2413 -11.2413 -11.2355 -11.2355 -10.7849 -10.7849 -10.7110 -10.7110 -4.7930 -4.7930 -4.4858 -4.4858 -4.4749 -4.4749 -4.4104 -4.4104 -3.8220 -3.8220 -3.6253 -3.6253 0.2030 0.2030 0.3724 0.3724 0.5882 0.5882 0.6577 0.6577 0.8656 0.8656 0.9713 0.9713 5.7968 5.7968 5.9487 5.9487 6.1884 6.1884 6.6633 6.6633 k = 0.2838 0.2838 0.6900 ( 6418 PWs) bands (ev): -11.2450 -11.2450 -11.2390 -11.2390 -10.7862 -10.7862 -10.7043 -10.7043 -4.7873 -4.7873 -4.4709 -4.4709 -4.4371 -4.4371 -4.3945 -4.3945 -3.8521 -3.8521 -3.6343 -3.6343 0.1697 0.1697 0.3486 0.3486 0.5509 0.5509 0.6205 0.6205 0.8439 0.8439 0.9591 0.9591 5.8711 5.8711 6.0317 6.0317 6.2114 6.2114 6.7010 6.7010 k = 0.2703 0.2703 0.6900 ( 6418 PWs) bands (ev): -11.2487 -11.2487 -11.2426 -11.2426 -10.7874 -10.7874 -10.6976 -10.6976 -4.7806 -4.7806 -4.4556 -4.4556 -4.3983 -4.3983 -4.3789 -4.3789 -3.8826 -3.8826 -3.6435 -3.6435 0.1360 0.1360 0.3242 0.3242 0.5132 0.5132 0.5834 0.5834 0.8221 0.8221 0.9470 0.9470 5.9482 5.9482 6.1153 6.1153 6.2394 6.2394 6.7348 6.7348 k = 0.2568 0.2568 0.6900 ( 6422 PWs) bands (ev): -11.2524 -11.2524 -11.2465 -11.2465 -10.7885 -10.7885 -10.6907 -10.6907 -4.7730 -4.7730 -4.4399 -4.4399 -4.3675 -4.3675 -4.3551 -4.3551 -3.9133 -3.9133 -3.6531 -3.6531 0.1023 0.1023 0.2991 0.2991 0.4754 0.4754 0.5464 0.5464 0.8006 0.8006 0.9348 0.9348 6.0278 6.0278 6.1981 6.1981 6.2733 6.2733 6.7666 6.7666 k = 0.2432 0.2432 0.6900 ( 6428 PWs) bands (ev): -11.2562 -11.2562 -11.2504 -11.2504 -10.7894 -10.7894 -10.6837 -10.6837 -4.7645 -4.7645 -4.4238 -4.4238 -4.3528 -4.3528 -4.3155 -4.3155 -3.9439 -3.9439 -3.6630 -3.6630 0.0688 0.0688 0.2737 0.2737 0.4380 0.4380 0.5098 0.5098 0.7795 0.7795 0.9229 0.9229 6.1094 6.1094 6.2737 6.2737 6.3187 6.3187 6.7979 6.7979 k = 0.2297 0.2297 0.6900 ( 6432 PWs) bands (ev): -11.2599 -11.2599 -11.2544 -11.2544 -10.7902 -10.7902 -10.6768 -10.6768 -4.7553 -4.7553 -4.4073 -4.4073 -4.3401 -4.3401 -4.2744 -4.2744 -3.9741 -3.9741 -3.6731 -3.6731 0.0356 0.0356 0.2481 0.2481 0.4014 0.4014 0.4735 0.4735 0.7589 0.7589 0.9111 0.9111 6.1926 6.1926 6.3296 6.3296 6.3875 6.3875 6.8289 6.8289 k = 0.2162 0.2162 0.6900 ( 6428 PWs) bands (ev): -11.2636 -11.2636 -11.2584 -11.2584 -10.7909 -10.7909 -10.6699 -10.6699 -4.7453 -4.7453 -4.3907 -4.3907 -4.3286 -4.3286 -4.2331 -4.2331 -4.0039 -4.0039 -3.6833 -3.6833 0.0030 0.0030 0.2224 0.2224 0.3657 0.3657 0.4379 0.4379 0.7390 0.7390 0.8997 0.8997 6.2767 6.2767 6.3766 6.3766 6.4682 6.4682 6.8598 6.8598 k = 0.2027 0.2027 0.6900 ( 6424 PWs) bands (ev): -11.2671 -11.2671 -11.2625 -11.2625 -10.7914 -10.7914 -10.6630 -10.6630 -4.7348 -4.7348 -4.3740 -4.3740 -4.3181 -4.3181 -4.1919 -4.1919 -4.0329 -4.0329 -3.6937 -3.6937 -0.0287 -0.0287 0.1967 0.1967 0.3314 0.3314 0.4030 0.4030 0.7199 0.7199 0.8886 0.8886 6.3608 6.3608 6.4243 6.4243 6.5506 6.5506 6.8908 6.8908 k = 0.1892 0.1892 0.6900 ( 6428 PWs) bands (ev): -11.2706 -11.2706 -11.2665 -11.2665 -10.7917 -10.7917 -10.6564 -10.6564 -4.7237 -4.7237 -4.3573 -4.3573 -4.3088 -4.3088 -4.1512 -4.1512 -4.0611 -4.0611 -3.7042 -3.7042 -0.0595 -0.0595 0.1712 0.1712 0.2985 0.2985 0.3692 0.3692 0.7017 0.7017 0.8780 0.8780 6.4430 6.4430 6.4754 6.4754 6.6320 6.6320 6.9223 6.9223 k = 0.1757 0.1757 0.6900 ( 6444 PWs) bands (ev): -11.2740 -11.2740 -11.2705 -11.2705 -10.7920 -10.7920 -10.6499 -10.6499 -4.7123 -4.7123 -4.3409 -4.3409 -4.3004 -4.3004 -4.1114 -4.1114 -4.0880 -4.0880 -3.7147 -3.7147 -0.0890 -0.0890 0.1461 0.1461 0.2673 0.2673 0.3367 0.3367 0.6844 0.6844 0.8679 0.8679 6.5160 6.5160 6.5363 6.5363 6.7114 6.7114 6.9548 6.9548 k = 0.1622 0.1622 0.6900 ( 6440 PWs) bands (ev): -11.2772 -11.2772 -11.2743 -11.2743 -10.7921 -10.7921 -10.6437 -10.6437 -4.7006 -4.7006 -4.3252 -4.3252 -4.2929 -4.2929 -4.1138 -4.1138 -4.0726 -4.0726 -3.7252 -3.7252 -0.1170 -0.1170 0.1214 0.1214 0.2378 0.2378 0.3058 0.3058 0.6683 0.6683 0.8584 0.8584 6.5746 6.5746 6.6105 6.6105 6.7883 6.7883 6.9894 6.9894 k = 0.1486 0.1486 0.6900 ( 6448 PWs) bands (ev): -11.2803 -11.2803 -11.2780 -11.2780 -10.7922 -10.7922 -10.6377 -10.6377 -4.6888 -4.6888 -4.3107 -4.3107 -4.2857 -4.2857 -4.1380 -4.1380 -4.0354 -4.0354 -3.7355 -3.7355 -0.1435 -0.1435 0.0975 0.0975 0.2100 0.2100 0.2769 0.2769 0.6533 0.6533 0.8495 0.8495 6.6312 6.6312 6.6831 6.6831 6.8623 6.8623 7.0272 7.0272 k = 0.1351 0.1351 0.6900 ( 6452 PWs) bands (ev): -11.2832 -11.2832 -11.2816 -11.2816 -10.7922 -10.7922 -10.6321 -10.6321 -4.6770 -4.6770 -4.2987 -4.2987 -4.2775 -4.2775 -4.1606 -4.1606 -4.0000 -4.0000 -3.7456 -3.7456 -0.1681 -0.1681 0.0744 0.0744 0.1840 0.1840 0.2502 0.2502 0.6394 0.6394 0.8413 0.8413 6.6879 6.6879 6.7493 6.7493 6.9334 6.9334 7.0690 7.0690 k = 0.1216 0.1216 0.6900 ( 6448 PWs) bands (ev): -11.2858 -11.2858 -11.2849 -11.2849 -10.7921 -10.7921 -10.6269 -10.6269 -4.6654 -4.6654 -4.2908 -4.2908 -4.2672 -4.2672 -4.1812 -4.1812 -3.9668 -3.9668 -3.7555 -3.7555 -0.1908 -0.1908 0.0525 0.0525 0.1598 0.1598 0.2260 0.2260 0.6268 0.6268 0.8338 0.8338 6.7439 6.7439 6.8079 6.8079 7.0014 7.0014 7.1155 7.1155 k = 0.1081 0.1081 0.6900 ( 6436 PWs) bands (ev): -11.2883 -11.2883 -11.2879 -11.2879 -10.7919 -10.7919 -10.6221 -10.6221 -4.6542 -4.6542 -4.2863 -4.2863 -4.2554 -4.2554 -4.1997 -4.1997 -3.9360 -3.9360 -3.7648 -3.7648 -0.2115 -0.2115 0.0320 0.0320 0.1373 0.1373 0.2045 0.2045 0.6155 0.6155 0.8270 0.8270 6.7962 6.7962 6.8608 6.8608 7.0661 7.0661 7.1659 7.1659 k = 0.0946 0.0946 0.6900 ( 6432 PWs) bands (ev): -11.2907 -11.2907 -11.2904 -11.2904 -10.7918 -10.7918 -10.6177 -10.6177 -4.6436 -4.6436 -4.2840 -4.2840 -4.2443 -4.2443 -4.2152 -4.2152 -3.9080 -3.9080 -3.7736 -3.7736 -0.2300 -0.2300 0.0132 0.0132 0.1168 0.1168 0.1857 0.1857 0.6054 0.6054 0.8210 0.8210 6.8401 6.8401 6.9133 6.9133 7.1262 7.1262 7.2186 7.2186 k = 0.0811 0.0811 0.6900 ( 6428 PWs) bands (ev): -11.2932 -11.2932 -11.2924 -11.2924 -10.7916 -10.7916 -10.6139 -10.6139 -4.6339 -4.6339 -4.2832 -4.2832 -4.2392 -4.2392 -4.2229 -4.2229 -3.8833 -3.8833 -3.7816 -3.7816 -0.2461 -0.2461 -0.0037 -0.0037 0.0984 0.0984 0.1697 0.1697 0.5966 0.5966 0.8157 0.8157 6.8729 6.8729 6.9694 6.9694 7.1801 7.1801 7.2714 7.2714 k = 0.0676 0.0676 0.6900 ( 6430 PWs) bands (ev): -11.2953 -11.2953 -11.2940 -11.2940 -10.7914 -10.7914 -10.6106 -10.6106 -4.6251 -4.6251 -4.2836 -4.2836 -4.2465 -4.2465 -4.2170 -4.2170 -3.8621 -3.8621 -3.7885 -3.7885 -0.2599 -0.2599 -0.0185 -0.0185 0.0824 0.0824 0.1564 0.1564 0.5892 0.5892 0.8112 0.8112 6.8962 6.8962 7.0288 7.0288 7.2268 7.2268 7.3215 7.3215 k = 0.0541 0.0541 0.6900 ( 6430 PWs) bands (ev): -11.2971 -11.2971 -11.2954 -11.2954 -10.7913 -10.7913 -10.6079 -10.6079 -4.6176 -4.6176 -4.2849 -4.2849 -4.2547 -4.2547 -4.2088 -4.2088 -3.8448 -3.8448 -3.7941 -3.7941 -0.2713 -0.2713 -0.0310 -0.0310 0.0689 0.0689 0.1457 0.1457 0.5831 0.5831 0.8076 0.8076 6.9127 6.9127 7.0896 7.0896 7.2655 7.2655 7.3657 7.3657 k = 0.0405 0.0405 0.6900 ( 6440 PWs) bands (ev): -11.2985 -11.2985 -11.2964 -11.2964 -10.7911 -10.7911 -10.6057 -10.6057 -4.6115 -4.6115 -4.2869 -4.2869 -4.2609 -4.2609 -4.2017 -4.2017 -3.8321 -3.8321 -3.7977 -3.7977 -0.2802 -0.2802 -0.0408 -0.0408 0.0582 0.0582 0.1375 0.1375 0.5783 0.5783 0.8047 0.8047 6.9242 6.9242 7.1499 7.1499 7.2963 7.2963 7.4008 7.4008 k = 0.0270 0.0270 0.6900 ( 6438 PWs) bands (ev): -11.2995 -11.2995 -11.2972 -11.2972 -10.7910 -10.7910 -10.6042 -10.6042 -4.6070 -4.6070 -4.2890 -4.2890 -4.2648 -4.2648 -4.1963 -4.1963 -3.8244 -3.8244 -3.7988 -3.7988 -0.2866 -0.2866 -0.0480 -0.0480 0.0504 0.0504 0.1317 0.1317 0.5749 0.5749 0.8027 0.8027 6.9317 6.9317 7.2075 7.2075 7.3195 7.3195 7.4253 7.4253 k = 0.0135 0.0135 0.6900 ( 6434 PWs) bands (ev): -11.3001 -11.3001 -11.2977 -11.2977 -10.7910 -10.7910 -10.6032 -10.6032 -4.6042 -4.6042 -4.2907 -4.2907 -4.2669 -4.2669 -4.1930 -4.1930 -3.8212 -3.8212 -3.7982 -3.7982 -0.2904 -0.2904 -0.0524 -0.0524 0.0457 0.0457 0.1282 0.1282 0.5729 0.5729 0.8015 0.8015 6.9361 6.9361 7.2569 7.2569 7.3366 7.3366 7.4176 7.4176 k = 0.0000 0.0000 0.6900 ( 6434 PWs) bands (ev): -11.3003 -11.3003 -11.2978 -11.2978 -10.7909 -10.7909 -10.6029 -10.6029 -4.6033 -4.6033 -4.2913 -4.2913 -4.2676 -4.2676 -4.1919 -4.1919 -3.8205 -3.8205 -3.7976 -3.7976 -0.2917 -0.2917 -0.0538 -0.0538 0.0441 0.0441 0.1270 0.1270 0.5722 0.5722 0.8010 0.8010 6.9375 6.9375 7.2798 7.2798 7.3482 7.3482 7.3902 7.3902 k = 0.0000 0.5000-0.0000 ( 6434 PWs) bands (ev): -11.5312 -11.5312 -11.5312 -11.5312 -10.6374 -10.6374 -10.6374 -10.6374 -4.2870 -4.2870 -4.2870 -4.2870 -4.1028 -4.1028 -4.1028 -4.1028 -3.7992 -3.7992 -3.7992 -3.7992 0.3060 0.3060 0.3060 0.3060 0.8475 0.8475 0.8475 0.8475 1.0711 1.0711 1.0711 1.0711 6.1883 6.1883 6.1883 6.1883 6.6381 6.6381 6.6381 6.6381 k = 0.0000 0.5000 0.0192 ( 6446 PWs) bands (ev): -11.5308 -11.5308 -11.5308 -11.5308 -10.6375 -10.6375 -10.6375 -10.6375 -4.2866 -4.2866 -4.2866 -4.2866 -4.1037 -4.1037 -4.1037 -4.1037 -3.8000 -3.8000 -3.8000 -3.8000 0.3067 0.3067 0.3067 0.3067 0.8467 0.8467 0.8467 0.8467 1.0697 1.0697 1.0697 1.0697 6.1897 6.1897 6.1897 6.1897 6.6393 6.6393 6.6393 6.6393 k = 0.0000 0.5000 0.0383 ( 6452 PWs) bands (ev): -11.5295 -11.5295 -11.5295 -11.5295 -10.6378 -10.6378 -10.6378 -10.6378 -4.2853 -4.2853 -4.2853 -4.2853 -4.1062 -4.1062 -4.1062 -4.1062 -3.8024 -3.8024 -3.8024 -3.8024 0.3087 0.3087 0.3087 0.3087 0.8444 0.8444 0.8444 0.8444 1.0657 1.0657 1.0657 1.0657 6.1938 6.1938 6.1938 6.1938 6.6429 6.6429 6.6429 6.6429 k = 0.0000 0.5000 0.0575 ( 6448 PWs) bands (ev): -11.5273 -11.5273 -11.5273 -11.5273 -10.6384 -10.6384 -10.6384 -10.6384 -4.2833 -4.2833 -4.2833 -4.2833 -4.1105 -4.1105 -4.1105 -4.1105 -3.8064 -3.8064 -3.8064 -3.8064 0.3121 0.3121 0.3121 0.3121 0.8406 0.8406 0.8406 0.8406 1.0591 1.0591 1.0591 1.0591 6.2004 6.2004 6.2004 6.2004 6.6488 6.6488 6.6488 6.6488 k = 0.0000 0.5000 0.0767 ( 6448 PWs) bands (ev): -11.5243 -11.5243 -11.5243 -11.5243 -10.6391 -10.6391 -10.6391 -10.6391 -4.2805 -4.2805 -4.2805 -4.2805 -4.1165 -4.1165 -4.1165 -4.1165 -3.8119 -3.8119 -3.8119 -3.8119 0.3166 0.3166 0.3166 0.3166 0.8355 0.8355 0.8355 0.8355 1.0500 1.0500 1.0500 1.0500 6.2093 6.2093 6.2093 6.2093 6.6571 6.6571 6.6571 6.6571 k = 0.0000 0.5000 0.0958 ( 6448 PWs) bands (ev): -11.5205 -11.5205 -11.5205 -11.5205 -10.6400 -10.6400 -10.6400 -10.6400 -4.2769 -4.2769 -4.2769 -4.2769 -4.1242 -4.1242 -4.1242 -4.1242 -3.8187 -3.8187 -3.8187 -3.8187 0.3222 0.3222 0.3222 0.3222 0.8292 0.8292 0.8292 0.8292 1.0384 1.0384 1.0384 1.0384 6.2201 6.2201 6.2201 6.2201 6.6676 6.6676 6.6676 6.6676 k = 0.0000 0.5000 0.1150 ( 6452 PWs) bands (ev): -11.5158 -11.5158 -11.5158 -11.5158 -10.6411 -10.6411 -10.6411 -10.6411 -4.2726 -4.2726 -4.2726 -4.2726 -4.1336 -4.1336 -4.1336 -4.1336 -3.8268 -3.8268 -3.8268 -3.8268 0.3285 0.3285 0.3285 0.3285 0.8219 0.8219 0.8219 0.8219 1.0245 1.0245 1.0245 1.0245 6.2321 6.2321 6.2321 6.2321 6.6803 6.6803 6.6803 6.6803 k = 0.0000 0.5000 0.1342 ( 6444 PWs) bands (ev): -11.5104 -11.5104 -11.5104 -11.5104 -10.6425 -10.6425 -10.6425 -10.6425 -4.2676 -4.2676 -4.2676 -4.2676 -4.1446 -4.1446 -4.1446 -4.1446 -3.8359 -3.8359 -3.8359 -3.8359 0.3354 0.3354 0.3354 0.3354 0.8139 0.8139 0.8139 0.8139 1.0086 1.0086 1.0086 1.0086 6.2447 6.2447 6.2447 6.2447 6.6951 6.6951 6.6951 6.6951 k = 0.0000 0.5000 0.1533 ( 6448 PWs) bands (ev): -11.5042 -11.5042 -11.5042 -11.5042 -10.6441 -10.6441 -10.6441 -10.6441 -4.2619 -4.2619 -4.2619 -4.2619 -4.1573 -4.1573 -4.1573 -4.1573 -3.8459 -3.8459 -3.8459 -3.8459 0.3425 0.3425 0.3425 0.3425 0.8055 0.8055 0.8055 0.8055 0.9907 0.9907 0.9907 0.9907 6.2568 6.2568 6.2568 6.2568 6.7118 6.7118 6.7118 6.7118 k = 0.0000 0.5000 0.1725 ( 6448 PWs) bands (ev): -11.4972 -11.4972 -11.4972 -11.4972 -10.6460 -10.6460 -10.6460 -10.6460 -4.2557 -4.2557 -4.2557 -4.2557 -4.1715 -4.1715 -4.1715 -4.1715 -3.8567 -3.8567 -3.8567 -3.8567 0.3494 0.3494 0.3494 0.3494 0.7970 0.7970 0.7970 0.7970 0.9712 0.9712 0.9712 0.9712 6.2672 6.2672 6.2672 6.2672 6.7304 6.7304 6.7304 6.7304 k = 0.0000 0.5000 0.1917 ( 6442 PWs) bands (ev): -11.4895 -11.4895 -11.4895 -11.4895 -10.6481 -10.6481 -10.6481 -10.6481 -4.2491 -4.2491 -4.2491 -4.2491 -4.1869 -4.1869 -4.1869 -4.1869 -3.8680 -3.8680 -3.8680 -3.8680 0.3557 0.3557 0.3557 0.3557 0.7887 0.7887 0.7887 0.7887 0.9503 0.9503 0.9503 0.9503 6.2745 6.2745 6.2745 6.2745 6.7506 6.7506 6.7506 6.7506 k = 0.0000 0.5000 0.2108 ( 6438 PWs) bands (ev): -11.4811 -11.4811 -11.4811 -11.4811 -10.6504 -10.6504 -10.6504 -10.6504 -4.2429 -4.2429 -4.2429 -4.2429 -4.2030 -4.2030 -4.2030 -4.2030 -3.8797 -3.8797 -3.8797 -3.8797 0.3611 0.3611 0.3611 0.3611 0.7810 0.7810 0.7810 0.7810 0.9283 0.9283 0.9283 0.9283 6.2772 6.2772 6.2772 6.2772 6.7724 6.7724 6.7724 6.7724 k = 0.0000 0.5000 0.2300 ( 6434 PWs) bands (ev): -11.4720 -11.4720 -11.4720 -11.4720 -10.6530 -10.6530 -10.6530 -10.6530 -4.2403 -4.2403 -4.2403 -4.2403 -4.2161 -4.2161 -4.2161 -4.2161 -3.8917 -3.8917 -3.8917 -3.8917 0.3649 0.3649 0.3649 0.3649 0.7742 0.7742 0.7742 0.7742 0.9057 0.9057 0.9057 0.9057 6.2742 6.2742 6.2742 6.2742 6.7954 6.7954 6.7954 6.7954 k = 0.0000 0.5000 0.2492 ( 6442 PWs) bands (ev): -11.4624 -11.4624 -11.4624 -11.4624 -10.6559 -10.6559 -10.6559 -10.6559 -4.2507 -4.2507 -4.2507 -4.2507 -4.2170 -4.2170 -4.2170 -4.2170 -3.9039 -3.9039 -3.9039 -3.9039 0.3669 0.3669 0.3669 0.3669 0.7685 0.7685 0.7685 0.7685 0.8828 0.8828 0.8828 0.8828 6.2645 6.2645 6.2645 6.2645 6.8195 6.8195 6.8195 6.8195 k = 0.0000 0.5000 0.2683 ( 6430 PWs) bands (ev): -11.4522 -11.4522 -11.4522 -11.4522 -10.6590 -10.6590 -10.6590 -10.6590 -4.2695 -4.2695 -4.2695 -4.2695 -4.2101 -4.2101 -4.2101 -4.2101 -3.9162 -3.9162 -3.9162 -3.9162 0.3666 0.3666 0.3666 0.3666 0.7636 0.7636 0.7636 0.7636 0.8606 0.8606 0.8606 0.8606 6.2481 6.2481 6.2481 6.2481 6.8446 6.8446 6.8446 6.8446 k = 0.0000 0.5000 0.2875 ( 6438 PWs) bands (ev): -11.4415 -11.4415 -11.4415 -11.4415 -10.6624 -10.6624 -10.6624 -10.6624 -4.2906 -4.2906 -4.2906 -4.2906 -4.2014 -4.2014 -4.2014 -4.2014 -3.9285 -3.9285 -3.9285 -3.9285 0.3638 0.3638 0.3638 0.3638 0.7587 0.7587 0.7587 0.7587 0.8403 0.8403 0.8403 0.8403 6.2254 6.2254 6.2254 6.2254 6.8704 6.8704 6.8704 6.8704 k = 0.0000 0.5000 0.3067 ( 6442 PWs) bands (ev): -11.4303 -11.4303 -11.4303 -11.4303 -10.6661 -10.6661 -10.6661 -10.6661 -4.3128 -4.3128 -4.3128 -4.3128 -4.1919 -4.1919 -4.1919 -4.1919 -3.9407 -3.9407 -3.9407 -3.9407 0.3584 0.3584 0.3584 0.3584 0.7520 0.7520 0.7520 0.7520 0.8241 0.8241 0.8241 0.8241 6.1972 6.1972 6.1972 6.1972 6.8966 6.8966 6.8966 6.8966 k = 0.0000 0.5000 0.3259 ( 6426 PWs) bands (ev): -11.4187 -11.4187 -11.4187 -11.4187 -10.6701 -10.6701 -10.6701 -10.6701 -4.3356 -4.3356 -4.3356 -4.3356 -4.1820 -4.1820 -4.1820 -4.1820 -3.9528 -3.9528 -3.9528 -3.9528 0.3505 0.3505 0.3505 0.3505 0.7408 0.7408 0.7408 0.7408 0.8148 0.8148 0.8148 0.8148 6.1648 6.1648 6.1648 6.1648 6.9229 6.9229 6.9229 6.9229 k = 0.0000 0.5000 0.3450 ( 6428 PWs) bands (ev): -11.4068 -11.4068 -11.4068 -11.4068 -10.6743 -10.6743 -10.6743 -10.6743 -4.3587 -4.3587 -4.3587 -4.3587 -4.1718 -4.1718 -4.1718 -4.1718 -3.9647 -3.9647 -3.9647 -3.9647 0.3402 0.3402 0.3402 0.3402 0.7247 0.7247 0.7247 0.7247 0.8130 0.8130 0.8130 0.8130 6.1292 6.1292 6.1292 6.1292 6.9484 6.9484 6.9484 6.9484 k = 0.0000 0.5000 0.3642 ( 6432 PWs) bands (ev): -11.3947 -11.3947 -11.3947 -11.3947 -10.6788 -10.6788 -10.6788 -10.6788 -4.3818 -4.3818 -4.3818 -4.3818 -4.1616 -4.1616 -4.1616 -4.1616 -3.9763 -3.9763 -3.9763 -3.9763 0.3279 0.3279 0.3279 0.3279 0.7053 0.7053 0.7053 0.7053 0.8168 0.8168 0.8168 0.8168 6.0916 6.0916 6.0916 6.0916 6.9713 6.9713 6.9713 6.9713 k = 0.0000 0.5000 0.3834 ( 6426 PWs) bands (ev): -11.3824 -11.3824 -11.3824 -11.3824 -10.6835 -10.6835 -10.6835 -10.6835 -4.4048 -4.4048 -4.4048 -4.4048 -4.1512 -4.1512 -4.1512 -4.1512 -3.9876 -3.9876 -3.9876 -3.9876 0.3138 0.3138 0.3138 0.3138 0.6847 0.6847 0.6847 0.6847 0.8240 0.8240 0.8240 0.8240 6.0528 6.0528 6.0528 6.0528 6.9880 6.9880 6.9880 6.9880 k = 0.0000 0.5000 0.4025 ( 6424 PWs) bands (ev): -11.3700 -11.3700 -11.3700 -11.3700 -10.6884 -10.6884 -10.6884 -10.6884 -4.4274 -4.4274 -4.4274 -4.4274 -4.1410 -4.1410 -4.1410 -4.1410 -3.9986 -3.9986 -3.9986 -3.9986 0.2985 0.2985 0.2985 0.2985 0.6640 0.6640 0.6640 0.6640 0.8335 0.8335 0.8335 0.8335 6.0138 6.0138 6.0138 6.0138 6.9943 6.9943 6.9943 6.9943 k = 0.0000 0.5000 0.4217 ( 6426 PWs) bands (ev): -11.3576 -11.3576 -11.3576 -11.3576 -10.6935 -10.6935 -10.6935 -10.6935 -4.4495 -4.4495 -4.4495 -4.4495 -4.1309 -4.1309 -4.1309 -4.1309 -4.0091 -4.0091 -4.0091 -4.0091 0.2822 0.2822 0.2822 0.2822 0.6438 0.6438 0.6438 0.6438 0.8443 0.8443 0.8443 0.8443 5.9751 5.9751 5.9751 5.9751 6.9904 6.9904 6.9904 6.9904 k = 0.0000 0.5000 0.4409 ( 6434 PWs) bands (ev): -11.3452 -11.3452 -11.3452 -11.3452 -10.6987 -10.6987 -10.6987 -10.6987 -4.4708 -4.4708 -4.4708 -4.4708 -4.1211 -4.1211 -4.1211 -4.1211 -4.0192 -4.0192 -4.0192 -4.0192 0.2653 0.2653 0.2653 0.2653 0.6245 0.6245 0.6245 0.6245 0.8559 0.8559 0.8559 0.8559 5.9374 5.9374 5.9374 5.9374 6.9789 6.9789 6.9789 6.9789 k = 0.0000 0.5000 0.4600 ( 6438 PWs) bands (ev): -11.3331 -11.3331 -11.3331 -11.3331 -10.7040 -10.7040 -10.7040 -10.7040 -4.4911 -4.4911 -4.4911 -4.4911 -4.1117 -4.1117 -4.1117 -4.1117 -4.0287 -4.0287 -4.0287 -4.0287 0.2482 0.2482 0.2482 0.2482 0.6063 0.6063 0.6063 0.6063 0.8679 0.8679 0.8679 0.8679 5.9011 5.9011 5.9011 5.9011 6.9625 6.9625 6.9625 6.9625 k = 0.0000 0.5000 0.4792 ( 6442 PWs) bands (ev): -11.3213 -11.3213 -11.3213 -11.3213 -10.7093 -10.7093 -10.7093 -10.7093 -4.5104 -4.5104 -4.5104 -4.5104 -4.1028 -4.1028 -4.1028 -4.1028 -4.0376 -4.0376 -4.0376 -4.0376 0.2313 0.2313 0.2313 0.2313 0.5894 0.5894 0.5894 0.5894 0.8798 0.8798 0.8798 0.8798 5.8665 5.8665 5.8665 5.8665 6.9429 6.9429 6.9429 6.9429 k = 0.0000 0.5000 0.4984 ( 6438 PWs) bands (ev): -11.3098 -11.3098 -11.3098 -11.3098 -10.7146 -10.7146 -10.7146 -10.7146 -4.5285 -4.5285 -4.5285 -4.5285 -4.0947 -4.0947 -4.0947 -4.0947 -4.0456 -4.0456 -4.0456 -4.0456 0.2147 0.2147 0.2147 0.2147 0.5738 0.5738 0.5738 0.5738 0.8915 0.8915 0.8915 0.8915 5.8341 5.8341 5.8341 5.8341 6.9216 6.9216 6.9216 6.9216 k = 0.0000 0.5000 0.5175 ( 6448 PWs) bands (ev): -11.2990 -11.2990 -11.2990 -11.2990 -10.7198 -10.7198 -10.7198 -10.7198 -4.5452 -4.5452 -4.5452 -4.5452 -4.0876 -4.0876 -4.0876 -4.0876 -4.0524 -4.0524 -4.0524 -4.0524 0.1988 0.1988 0.1988 0.1988 0.5597 0.5597 0.5597 0.5597 0.9026 0.9026 0.9026 0.9026 5.8040 5.8040 5.8040 5.8040 6.8997 6.8997 6.8997 6.8997 k = 0.0000 0.5000 0.5367 ( 6432 PWs) bands (ev): -11.2887 -11.2887 -11.2887 -11.2887 -10.7248 -10.7248 -10.7248 -10.7248 -4.5604 -4.5604 -4.5604 -4.5604 -4.0824 -4.0824 -4.0824 -4.0824 -4.0573 -4.0573 -4.0573 -4.0573 0.1839 0.1839 0.1839 0.1839 0.5470 0.5470 0.5470 0.5470 0.9130 0.9130 0.9130 0.9130 5.7766 5.7766 5.7766 5.7766 6.8783 6.8783 6.8783 6.8783 k = 0.0000 0.5000 0.5559 ( 6436 PWs) bands (ev): -11.2793 -11.2793 -11.2793 -11.2793 -10.7295 -10.7295 -10.7295 -10.7295 -4.5741 -4.5741 -4.5741 -4.5741 -4.0804 -4.0804 -4.0804 -4.0804 -4.0590 -4.0590 -4.0590 -4.0590 0.1702 0.1702 0.1702 0.1702 0.5359 0.5359 0.5359 0.5359 0.9226 0.9226 0.9226 0.9226 5.7520 5.7520 5.7520 5.7520 6.8579 6.8579 6.8579 6.8579 k = 0.0000 0.5000 0.5750 ( 6446 PWs) bands (ev): -11.2708 -11.2708 -11.2708 -11.2708 -10.7339 -10.7339 -10.7339 -10.7339 -4.5862 -4.5862 -4.5862 -4.5862 -4.0819 -4.0819 -4.0819 -4.0819 -4.0572 -4.0572 -4.0572 -4.0572 0.1579 0.1579 0.1579 0.1579 0.5262 0.5262 0.5262 0.5262 0.9311 0.9311 0.9311 0.9311 5.7304 5.7304 5.7304 5.7304 6.8393 6.8393 6.8393 6.8393 k = 0.0000 0.5000 0.5942 ( 6442 PWs) bands (ev): -11.2633 -11.2633 -11.2633 -11.2633 -10.7377 -10.7377 -10.7377 -10.7377 -4.5965 -4.5965 -4.5965 -4.5965 -4.0850 -4.0850 -4.0850 -4.0850 -4.0538 -4.0538 -4.0538 -4.0538 0.1472 0.1472 0.1472 0.1472 0.5181 0.5181 0.5181 0.5181 0.9386 0.9386 0.9386 0.9386 5.7119 5.7119 5.7119 5.7119 6.8228 6.8228 6.8228 6.8228 k = 0.0000 0.5000 0.6134 ( 6468 PWs) bands (ev): -11.2570 -11.2570 -11.2570 -11.2570 -10.7411 -10.7411 -10.7411 -10.7411 -4.6050 -4.6050 -4.6050 -4.6050 -4.0882 -4.0882 -4.0882 -4.0882 -4.0503 -4.0503 -4.0503 -4.0503 0.1382 0.1382 0.1382 0.1382 0.5114 0.5114 0.5114 0.5114 0.9447 0.9447 0.9447 0.9447 5.6966 5.6966 5.6966 5.6966 6.8089 6.8089 6.8089 6.8089 k = 0.0000 0.5000 0.6325 ( 6464 PWs) bands (ev): -11.2520 -11.2520 -11.2520 -11.2520 -10.7438 -10.7438 -10.7438 -10.7438 -4.6117 -4.6117 -4.6117 -4.6117 -4.0910 -4.0910 -4.0910 -4.0910 -4.0474 -4.0474 -4.0474 -4.0474 0.1310 0.1310 0.1310 0.1310 0.5062 0.5062 0.5062 0.5062 0.9496 0.9496 0.9496 0.9496 5.6847 5.6847 5.6847 5.6847 6.7978 6.7978 6.7978 6.7978 k = 0.0000 0.5000 0.6517 ( 6460 PWs) bands (ev): -11.2484 -11.2484 -11.2484 -11.2484 -10.7458 -10.7458 -10.7458 -10.7458 -4.6165 -4.6165 -4.6165 -4.6165 -4.0930 -4.0930 -4.0930 -4.0930 -4.0452 -4.0452 -4.0452 -4.0452 0.1259 0.1259 0.1259 0.1259 0.5026 0.5026 0.5026 0.5026 0.9532 0.9532 0.9532 0.9532 5.6761 5.6761 5.6761 5.6761 6.7897 6.7897 6.7897 6.7897 k = 0.0000 0.5000 0.6709 ( 6472 PWs) bands (ev): -11.2461 -11.2461 -11.2461 -11.2461 -10.7470 -10.7470 -10.7470 -10.7470 -4.6194 -4.6194 -4.6194 -4.6194 -4.0943 -4.0943 -4.0943 -4.0943 -4.0438 -4.0438 -4.0438 -4.0438 0.1227 0.1227 0.1227 0.1227 0.5003 0.5003 0.5003 0.5003 0.9553 0.9553 0.9553 0.9553 5.6709 5.6709 5.6709 5.6709 6.7848 6.7848 6.7848 6.7848 k = 0.0000 0.5000 0.6900 ( 6468 PWs) bands (ev): -11.2454 -11.2454 -11.2454 -11.2454 -10.7474 -10.7474 -10.7474 -10.7474 -4.6204 -4.6204 -4.6204 -4.6204 -4.0947 -4.0947 -4.0947 -4.0947 -4.0433 -4.0433 -4.0433 -4.0433 0.1217 0.1217 0.1217 0.1217 0.4996 0.4996 0.4996 0.4996 0.9560 0.9560 0.9560 0.9560 5.6692 5.6692 5.6692 5.6692 6.7832 6.7832 6.7832 6.7832 k = 0.5000 0.5000-0.0000 ( 6500 PWs) bands (ev): -11.3183 -11.3183 -11.3183 -11.3183 -10.9168 -10.9168 -10.9168 -10.9168 -4.3727 -4.3727 -4.3727 -4.3727 -3.8521 -3.8521 -3.8521 -3.8521 -3.6325 -3.6325 -3.6325 -3.6325 0.0801 0.0801 0.0801 0.0801 0.6150 0.6150 0.6150 0.6150 0.8324 0.8324 0.8324 0.8324 6.7988 6.7988 6.7988 6.7988 7.4997 7.4997 7.4997 7.4997 k = 0.5000 0.5000 0.0192 ( 6484 PWs) bands (ev): -11.3181 -11.3181 -11.3181 -11.3181 -10.9165 -10.9165 -10.9165 -10.9165 -4.3735 -4.3735 -4.3735 -4.3735 -3.8536 -3.8536 -3.8536 -3.8536 -3.6323 -3.6323 -3.6323 -3.6323 0.0810 0.0810 0.0810 0.0810 0.6156 0.6156 0.6156 0.6156 0.8330 0.8330 0.8330 0.8330 6.7950 6.7950 6.7950 6.7950 7.5030 7.5030 7.5030 7.5030 k = 0.5000 0.5000 0.0383 ( 6484 PWs) bands (ev): -11.3175 -11.3175 -11.3175 -11.3175 -10.9157 -10.9157 -10.9157 -10.9157 -4.3759 -4.3759 -4.3759 -4.3759 -3.8584 -3.8584 -3.8584 -3.8584 -3.6319 -3.6319 -3.6319 -3.6319 0.0837 0.0837 0.0837 0.0837 0.6173 0.6173 0.6173 0.6173 0.8346 0.8346 0.8346 0.8346 6.7836 6.7836 6.7836 6.7836 7.5125 7.5125 7.5125 7.5125 k = 0.5000 0.5000 0.0575 ( 6484 PWs) bands (ev): -11.3165 -11.3165 -11.3165 -11.3165 -10.9143 -10.9143 -10.9143 -10.9143 -4.3800 -4.3800 -4.3800 -4.3800 -3.8664 -3.8664 -3.8664 -3.8664 -3.6312 -3.6312 -3.6312 -3.6312 0.0881 0.0881 0.0881 0.0881 0.6201 0.6201 0.6201 0.6201 0.8372 0.8372 0.8372 0.8372 6.7647 6.7647 6.7647 6.7647 7.5264 7.5264 7.5264 7.5264 k = 0.5000 0.5000 0.0767 ( 6496 PWs) bands (ev): -11.3151 -11.3151 -11.3151 -11.3151 -10.9125 -10.9125 -10.9125 -10.9125 -4.3855 -4.3855 -4.3855 -4.3855 -3.8773 -3.8773 -3.8773 -3.8773 -3.6302 -3.6302 -3.6302 -3.6302 0.0943 0.0943 0.0943 0.0943 0.6239 0.6239 0.6239 0.6239 0.8408 0.8408 0.8408 0.8408 6.7386 6.7386 6.7386 6.7386 7.5379 7.5379 7.5379 7.5379 k = 0.5000 0.5000 0.0958 ( 6488 PWs) bands (ev): -11.3134 -11.3134 -11.3134 -11.3134 -10.9101 -10.9101 -10.9101 -10.9101 -4.3926 -4.3926 -4.3926 -4.3926 -3.8912 -3.8912 -3.8912 -3.8912 -3.6290 -3.6290 -3.6290 -3.6290 0.1021 0.1021 0.1021 0.1021 0.6289 0.6289 0.6289 0.6289 0.8455 0.8455 0.8455 0.8455 6.7058 6.7058 6.7058 6.7058 7.5281 7.5281 7.5281 7.5282 k = 0.5000 0.5000 0.1150 ( 6488 PWs) bands (ev): -11.3113 -11.3113 -11.3113 -11.3113 -10.9072 -10.9072 -10.9072 -10.9072 -4.4012 -4.4012 -4.4012 -4.4012 -3.9079 -3.9079 -3.9079 -3.9079 -3.6274 -3.6274 -3.6274 -3.6274 0.1114 0.1114 0.1114 0.1114 0.6349 0.6349 0.6349 0.6349 0.8512 0.8512 0.8512 0.8512 6.6665 6.6665 6.6665 6.6665 7.4978 7.4978 7.4978 7.4978 k = 0.5000 0.5000 0.1342 ( 6492 PWs) bands (ev): -11.3088 -11.3088 -11.3088 -11.3088 -10.9039 -10.9039 -10.9039 -10.9039 -4.4112 -4.4112 -4.4112 -4.4112 -3.9272 -3.9272 -3.9272 -3.9272 -3.6257 -3.6257 -3.6257 -3.6257 0.1223 0.1223 0.1223 0.1223 0.6419 0.6419 0.6419 0.6419 0.8578 0.8578 0.8578 0.8578 6.6214 6.6214 6.6214 6.6214 7.4599 7.4599 7.4599 7.4599 k = 0.5000 0.5000 0.1533 ( 6508 PWs) bands (ev): -11.3060 -11.3060 -11.3060 -11.3060 -10.9000 -10.9000 -10.9000 -10.9000 -4.4224 -4.4224 -4.4224 -4.4224 -3.9490 -3.9490 -3.9490 -3.9490 -3.6236 -3.6236 -3.6236 -3.6236 0.1345 0.1345 0.1345 0.1345 0.6498 0.6498 0.6498 0.6498 0.8653 0.8653 0.8653 0.8653 6.5711 6.5711 6.5711 6.5711 7.4166 7.4166 7.4166 7.4166 k = 0.5000 0.5000 0.1725 ( 6500 PWs) bands (ev): -11.3029 -11.3029 -11.3029 -11.3029 -10.8958 -10.8958 -10.8958 -10.8958 -4.4349 -4.4349 -4.4349 -4.4349 -3.9729 -3.9729 -3.9729 -3.9729 -3.6214 -3.6214 -3.6214 -3.6214 0.1480 0.1480 0.1480 0.1480 0.6586 0.6586 0.6586 0.6586 0.8737 0.8737 0.8737 0.8737 6.5162 6.5162 6.5162 6.5162 7.3690 7.3690 7.3690 7.3690 k = 0.5000 0.5000 0.1917 ( 6468 PWs) bands (ev): -11.2995 -11.2995 -11.2995 -11.2995 -10.8911 -10.8911 -10.8911 -10.8911 -4.4485 -4.4485 -4.4485 -4.4485 -3.9988 -3.9988 -3.9988 -3.9988 -3.6189 -3.6189 -3.6189 -3.6189 0.1626 0.1626 0.1626 0.1626 0.6683 0.6683 0.6683 0.6683 0.8829 0.8829 0.8829 0.8829 6.4573 6.4573 6.4573 6.4573 7.3179 7.3179 7.3179 7.3179 k = 0.5000 0.5000 0.2108 ( 6468 PWs) bands (ev): -11.2958 -11.2958 -11.2958 -11.2958 -10.8861 -10.8861 -10.8861 -10.8861 -4.4631 -4.4631 -4.4631 -4.4631 -4.0264 -4.0264 -4.0264 -4.0264 -3.6162 -3.6162 -3.6162 -3.6162 0.1783 0.1783 0.1783 0.1783 0.6787 0.6787 0.6787 0.6787 0.8927 0.8927 0.8927 0.8927 6.3952 6.3952 6.3952 6.3952 7.2644 7.2644 7.2644 7.2644 k = 0.5000 0.5000 0.2300 ( 6468 PWs) bands (ev): -11.2919 -11.2919 -11.2919 -11.2919 -10.8808 -10.8808 -10.8808 -10.8808 -4.4786 -4.4786 -4.4786 -4.4786 -4.0555 -4.0555 -4.0555 -4.0555 -3.6134 -3.6134 -3.6134 -3.6134 0.1948 0.1948 0.1948 0.1948 0.6899 0.6899 0.6899 0.6899 0.9032 0.9032 0.9032 0.9032 6.3304 6.3304 6.3304 6.3304 7.2093 7.2093 7.2093 7.2093 k = 0.5000 0.5000 0.2492 ( 6444 PWs) bands (ev): -11.2878 -11.2878 -11.2878 -11.2878 -10.8751 -10.8751 -10.8751 -10.8751 -4.4949 -4.4949 -4.4949 -4.4949 -4.0858 -4.0858 -4.0858 -4.0858 -3.6103 -3.6103 -3.6103 -3.6103 0.2121 0.2121 0.2121 0.2121 0.7017 0.7017 0.7017 0.7017 0.9143 0.9143 0.9143 0.9143 6.2637 6.2637 6.2637 6.2637 7.1533 7.1533 7.1533 7.1533 k = 0.5000 0.5000 0.2683 ( 6440 PWs) bands (ev): -11.2834 -11.2834 -11.2834 -11.2834 -10.8692 -10.8692 -10.8692 -10.8692 -4.5118 -4.5118 -4.5118 -4.5118 -4.1171 -4.1171 -4.1171 -4.1171 -3.6072 -3.6072 -3.6072 -3.6072 0.2301 0.2301 0.2301 0.2301 0.7142 0.7142 0.7142 0.7142 0.9258 0.9258 0.9258 0.9258 6.1956 6.1956 6.1956 6.1956 7.0970 7.0970 7.0970 7.0970 k = 0.5000 0.5000 0.2875 ( 6440 PWs) bands (ev): -11.2790 -11.2790 -11.2790 -11.2790 -10.8631 -10.8631 -10.8631 -10.8631 -4.5293 -4.5293 -4.5293 -4.5293 -4.1491 -4.1491 -4.1491 -4.1491 -3.6039 -3.6039 -3.6039 -3.6039 0.2486 0.2486 0.2486 0.2486 0.7271 0.7271 0.7271 0.7271 0.9377 0.9377 0.9377 0.9377 6.1267 6.1267 6.1267 6.1267 7.0409 7.0409 7.0409 7.0409 k = 0.5000 0.5000 0.3067 ( 6432 PWs) bands (ev): -11.2744 -11.2744 -11.2744 -11.2744 -10.8568 -10.8568 -10.8568 -10.8568 -4.5471 -4.5471 -4.5471 -4.5471 -4.1816 -4.1816 -4.1816 -4.1816 -3.6006 -3.6006 -3.6006 -3.6006 0.2675 0.2675 0.2675 0.2675 0.7405 0.7405 0.7405 0.7405 0.9498 0.9498 0.9498 0.9498 6.0576 6.0576 6.0576 6.0576 6.9854 6.9854 6.9854 6.9854 k = 0.5000 0.5000 0.3259 ( 6440 PWs) bands (ev): -11.2697 -11.2697 -11.2697 -11.2697 -10.8503 -10.8503 -10.8503 -10.8503 -4.5652 -4.5652 -4.5652 -4.5652 -4.2142 -4.2142 -4.2142 -4.2142 -3.5972 -3.5972 -3.5972 -3.5972 0.2866 0.2866 0.2866 0.2866 0.7543 0.7543 0.7543 0.7543 0.9620 0.9620 0.9620 0.9620 5.9887 5.9887 5.9887 5.9887 6.9310 6.9310 6.9310 6.9310 k = 0.5000 0.5000 0.3450 ( 6440 PWs) bands (ev): -11.2650 -11.2650 -11.2650 -11.2650 -10.8438 -10.8438 -10.8438 -10.8438 -4.5833 -4.5833 -4.5833 -4.5833 -4.2468 -4.2468 -4.2468 -4.2468 -3.5938 -3.5938 -3.5938 -3.5938 0.3060 0.3060 0.3060 0.3060 0.7684 0.7684 0.7684 0.7684 0.9742 0.9742 0.9742 0.9742 5.9205 5.9205 5.9205 5.9205 6.8780 6.8780 6.8780 6.8780 k = 0.5000 0.5000 0.3642 ( 6428 PWs) bands (ev): -11.2603 -11.2603 -11.2603 -11.2603 -10.8373 -10.8373 -10.8373 -10.8373 -4.6015 -4.6015 -4.6015 -4.6015 -4.2791 -4.2791 -4.2791 -4.2791 -3.5903 -3.5903 -3.5903 -3.5903 0.3253 0.3253 0.3253 0.3253 0.7826 0.7826 0.7826 0.7826 0.9863 0.9863 0.9863 0.9863 5.8536 5.8536 5.8536 5.8536 6.8269 6.8269 6.8269 6.8270 k = 0.5000 0.5000 0.3834 ( 6452 PWs) bands (ev): -11.2555 -11.2555 -11.2555 -11.2555 -10.8308 -10.8308 -10.8308 -10.8308 -4.6194 -4.6194 -4.6194 -4.6194 -4.3108 -4.3108 -4.3108 -4.3108 -3.5869 -3.5869 -3.5869 -3.5869 0.3445 0.3445 0.3445 0.3445 0.7970 0.7970 0.7970 0.7970 0.9981 0.9981 0.9981 0.9981 5.7881 5.7881 5.7881 5.7881 6.7780 6.7780 6.7780 6.7780 k = 0.5000 0.5000 0.4025 ( 6448 PWs) bands (ev): -11.2509 -11.2509 -11.2509 -11.2509 -10.8243 -10.8243 -10.8243 -10.8243 -4.6371 -4.6371 -4.6371 -4.6371 -4.3418 -4.3418 -4.3418 -4.3418 -3.5835 -3.5835 -3.5835 -3.5835 0.3636 0.3636 0.3636 0.3636 0.8114 0.8114 0.8114 0.8114 1.0097 1.0097 1.0097 1.0097 5.7247 5.7247 5.7247 5.7247 6.7314 6.7314 6.7314 6.7314 k = 0.5000 0.5000 0.4217 ( 6444 PWs) bands (ev): -11.2463 -11.2463 -11.2463 -11.2463 -10.8180 -10.8180 -10.8180 -10.8180 -4.6543 -4.6543 -4.6543 -4.6543 -4.3719 -4.3719 -4.3719 -4.3719 -3.5802 -3.5802 -3.5802 -3.5802 0.3822 0.3822 0.3822 0.3822 0.8257 0.8257 0.8257 0.8257 1.0208 1.0208 1.0208 1.0208 5.6636 5.6636 5.6636 5.6636 6.6874 6.6874 6.6874 6.6874 k = 0.5000 0.5000 0.4409 ( 6444 PWs) bands (ev): -11.2419 -11.2419 -11.2419 -11.2419 -10.8118 -10.8118 -10.8118 -10.8118 -4.6709 -4.6709 -4.6709 -4.6709 -4.4007 -4.4007 -4.4007 -4.4007 -3.5770 -3.5770 -3.5770 -3.5770 0.4004 0.4004 0.4004 0.4004 0.8397 0.8397 0.8397 0.8397 1.0314 1.0314 1.0314 1.0314 5.6052 5.6052 5.6052 5.6052 6.6463 6.6463 6.6463 6.6463 k = 0.5000 0.5000 0.4600 ( 6444 PWs) bands (ev): -11.2376 -11.2376 -11.2376 -11.2376 -10.8059 -10.8059 -10.8059 -10.8059 -4.6869 -4.6869 -4.6869 -4.6869 -4.4283 -4.4283 -4.4283 -4.4283 -3.5739 -3.5739 -3.5739 -3.5739 0.4180 0.4180 0.4180 0.4180 0.8535 0.8535 0.8535 0.8535 1.0414 1.0414 1.0414 1.0414 5.5497 5.5497 5.5497 5.5497 6.6082 6.6082 6.6082 6.6082 k = 0.5000 0.5000 0.4792 ( 6420 PWs) bands (ev): -11.2335 -11.2335 -11.2335 -11.2335 -10.8002 -10.8002 -10.8002 -10.8002 -4.7021 -4.7021 -4.7021 -4.7021 -4.4542 -4.4542 -4.4542 -4.4542 -3.5709 -3.5709 -3.5709 -3.5709 0.4348 0.4348 0.4348 0.4348 0.8668 0.8668 0.8668 0.8668 1.0507 1.0507 1.0507 1.0507 5.4975 5.4975 5.4975 5.4975 6.5733 6.5733 6.5733 6.5733 k = 0.5000 0.5000 0.4984 ( 6404 PWs) bands (ev): -11.2297 -11.2297 -11.2297 -11.2297 -10.7948 -10.7948 -10.7948 -10.7948 -4.7163 -4.7163 -4.7163 -4.7163 -4.4785 -4.4785 -4.4785 -4.4785 -3.5681 -3.5681 -3.5681 -3.5681 0.4507 0.4507 0.4507 0.4507 0.8795 0.8795 0.8795 0.8795 1.0592 1.0592 1.0592 1.0592 5.4489 5.4489 5.4489 5.4489 6.5416 6.5416 6.5416 6.5416 k = 0.5000 0.5000 0.5175 ( 6404 PWs) bands (ev): -11.2261 -11.2261 -11.2261 -11.2261 -10.7898 -10.7898 -10.7898 -10.7898 -4.7295 -4.7295 -4.7295 -4.7295 -4.5010 -4.5010 -4.5010 -4.5010 -3.5656 -3.5656 -3.5656 -3.5656 0.4657 0.4657 0.4657 0.4657 0.8916 0.8916 0.8916 0.8916 1.0670 1.0670 1.0670 1.0670 5.4041 5.4041 5.4041 5.4041 6.5132 6.5132 6.5132 6.5132 k = 0.5000 0.5000 0.5367 ( 6404 PWs) bands (ev): -11.2228 -11.2228 -11.2228 -11.2228 -10.7852 -10.7852 -10.7852 -10.7852 -4.7416 -4.7416 -4.7416 -4.7416 -4.5214 -4.5214 -4.5214 -4.5214 -3.5632 -3.5632 -3.5632 -3.5632 0.4794 0.4794 0.4794 0.4794 0.9028 0.9028 0.9028 0.9028 1.0739 1.0739 1.0739 1.0739 5.3633 5.3633 5.3633 5.3633 6.4881 6.4881 6.4881 6.4881 k = 0.5000 0.5000 0.5559 ( 6404 PWs) bands (ev): -11.2198 -11.2198 -11.2198 -11.2198 -10.7811 -10.7811 -10.7811 -10.7811 -4.7524 -4.7524 -4.7524 -4.7524 -4.5398 -4.5398 -4.5398 -4.5398 -3.5610 -3.5610 -3.5610 -3.5610 0.4919 0.4919 0.4919 0.4919 0.9131 0.9131 0.9131 0.9131 1.0800 1.0800 1.0800 1.0800 5.3268 5.3268 5.3268 5.3268 6.4662 6.4662 6.4662 6.4662 k = 0.5000 0.5000 0.5750 ( 6404 PWs) bands (ev): -11.2172 -11.2172 -11.2172 -11.2172 -10.7774 -10.7774 -10.7774 -10.7774 -4.7620 -4.7620 -4.7620 -4.7620 -4.5559 -4.5559 -4.5559 -4.5559 -3.5591 -3.5591 -3.5591 -3.5591 0.5031 0.5031 0.5031 0.5031 0.9223 0.9223 0.9223 0.9223 1.0853 1.0853 1.0853 1.0853 5.2948 5.2948 5.2948 5.2948 6.4473 6.4473 6.4473 6.4473 k = 0.5000 0.5000 0.5942 ( 6412 PWs) bands (ev): -11.2150 -11.2150 -11.2150 -11.2150 -10.7742 -10.7742 -10.7742 -10.7742 -4.7703 -4.7703 -4.7703 -4.7703 -4.5698 -4.5698 -4.5698 -4.5698 -3.5575 -3.5575 -3.5575 -3.5575 0.5127 0.5127 0.5127 0.5127 0.9304 0.9304 0.9304 0.9304 1.0897 1.0897 1.0897 1.0897 5.2673 5.2673 5.2673 5.2673 6.4310 6.4310 6.4310 6.4310 k = 0.5000 0.5000 0.6134 ( 6412 PWs) bands (ev): -11.2131 -11.2131 -11.2131 -11.2131 -10.7716 -10.7716 -10.7716 -10.7716 -4.7771 -4.7771 -4.7771 -4.7771 -4.5812 -4.5812 -4.5812 -4.5812 -3.5562 -3.5562 -3.5562 -3.5562 0.5207 0.5207 0.5207 0.5207 0.9371 0.9371 0.9371 0.9371 1.0932 1.0932 1.0932 1.0932 5.2447 5.2447 5.2447 5.2447 6.4174 6.4174 6.4174 6.4174 k = 0.5000 0.5000 0.6325 ( 6420 PWs) bands (ev): -11.2116 -11.2116 -11.2116 -11.2116 -10.7695 -10.7695 -10.7695 -10.7695 -4.7825 -4.7825 -4.7825 -4.7825 -4.5901 -4.5901 -4.5901 -4.5901 -3.5551 -3.5551 -3.5551 -3.5551 0.5270 0.5270 0.5270 0.5270 0.9425 0.9425 0.9425 0.9425 1.0960 1.0960 1.0960 1.0960 5.2270 5.2270 5.2270 5.2270 6.4063 6.4063 6.4063 6.4063 k = 0.5000 0.5000 0.6517 ( 6428 PWs) bands (ev): -11.2105 -11.2105 -11.2105 -11.2105 -10.7680 -10.7680 -10.7680 -10.7680 -4.7863 -4.7863 -4.7863 -4.7863 -4.5966 -4.5966 -4.5966 -4.5966 -3.5544 -3.5544 -3.5544 -3.5544 0.5316 0.5316 0.5316 0.5316 0.9464 0.9464 0.9464 0.9464 1.0979 1.0979 1.0979 1.0979 5.2142 5.2142 5.2142 5.2142 6.3981 6.3981 6.3981 6.3981 k = 0.5000 0.5000 0.6709 ( 6420 PWs) bands (ev): -11.2099 -11.2099 -11.2099 -11.2099 -10.7671 -10.7671 -10.7671 -10.7671 -4.7886 -4.7886 -4.7886 -4.7886 -4.6004 -4.6004 -4.6004 -4.6004 -3.5539 -3.5539 -3.5539 -3.5539 0.5344 0.5344 0.5344 0.5344 0.9487 0.9487 0.9487 0.9487 1.0991 1.0991 1.0991 1.0991 5.2065 5.2065 5.2065 5.2065 6.3932 6.3932 6.3932 6.3932 k = 0.5000 0.5000 0.6900 ( 6432 PWs) bands (ev): -11.2097 -11.2097 -11.2097 -11.2097 -10.7668 -10.7668 -10.7668 -10.7668 -4.7894 -4.7894 -4.7894 -4.7894 -4.6017 -4.6017 -4.6017 -4.6017 -3.5538 -3.5538 -3.5538 -3.5538 0.5353 0.5353 0.5353 0.5353 0.9495 0.9495 0.9495 0.9495 1.0995 1.0995 1.0995 1.0995 5.2040 5.2040 5.2040 5.2040 6.3915 6.3915 6.3915 6.3915 Writing output data file PH4Br.save init_run : 0.27s CPU 0.80s WALL ( 1 calls) electrons : 167.05s CPU 170.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.15s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 167.04s CPU 170.61s 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 : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.08s WALL ( 295 calls) cegterg : 153.86s CPU 155.54s WALL ( 498 calls) Called by sum_band: Called by *egterg: h_psi : 102.34s CPU 103.78s WALL ( 8459 calls) s_psi : 3.28s CPU 3.33s WALL ( 8459 calls) g_psi : 0.29s CPU 0.27s WALL ( 7666 calls) cdiaghg : 41.55s CPU 42.00s WALL ( 7961 calls) cegterg:over : 5.34s CPU 5.35s WALL ( 7666 calls) cegterg:upda : 6.06s CPU 6.09s WALL ( 7666 calls) cegterg:last : 2.68s CPU 2.68s WALL ( 1278 calls) cdiaghg:chol : 2.42s CPU 2.40s WALL ( 7961 calls) cdiaghg:inve : 1.20s CPU 1.33s WALL ( 7961 calls) cdiaghg:para : 2.21s CPU 2.40s WALL ( 15922 calls) Called by h_psi: h_psi:vloc : 94.06s CPU 95.58s WALL ( 8459 calls) h_psi:vnl : 8.06s CPU 7.95s WALL ( 8459 calls) add_vuspsi : 3.91s CPU 3.79s WALL ( 8459 calls) General routines calbec : 4.13s CPU 4.13s WALL ( 8459 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 89.23s CPU 90.45s WALL ( 608192 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.24s WALL ( 590 calls) Parallel routines fft_scatter : 30.12s CPU 30.82s WALL ( 608215 calls) PWSCF : 3m 1.50s CPU 3m32.43s WALL This run was terminated on: 16: 6:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=