Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:45 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 79 39 12 1986 711 122 Max 80 40 13 1988 724 125 Sum 2853 1439 447 71525 25877 4461 bravais-lattice index = 14 lattice parameter (alat) = 10.4876 a.u. unit-cell volume = 524.9892 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.487597 celldm(2)= 1.000000 celldm(3)= 0.563318 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.589291 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.589291 0.807921 0.000000 ) a(3) = ( 0.000000 0.000000 0.563318 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.729392 -0.000000 ) b(2) = ( 0.000000 1.237745 -0.000000 ) b(3) = ( 0.000000 0.000000 1.775197 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Sc 11.00 44.95590 Sc( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2816589 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2816589 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1972441), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3944882), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.5917323), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.7889764), wk = 0.0061728 k( 6) = ( 0.0000000 0.2062908 -0.0000000), wk = 0.0061728 k( 7) = ( 0.0000000 0.2062908 0.1972441), wk = 0.0123457 k( 8) = ( 0.0000000 0.2062908 0.3944882), wk = 0.0123457 k( 9) = ( 0.0000000 0.2062908 0.5917323), wk = 0.0123457 k( 10) = ( 0.0000000 0.2062908 0.7889764), wk = 0.0123457 k( 11) = ( 0.0000000 0.4125816 -0.0000000), wk = 0.0061728 k( 12) = ( 0.0000000 0.4125816 0.1972441), wk = 0.0123457 k( 13) = ( 0.0000000 0.4125816 0.3944882), wk = 0.0123457 k( 14) = ( 0.0000000 0.4125816 0.5917323), wk = 0.0123457 k( 15) = ( 0.0000000 0.4125816 0.7889764), wk = 0.0123457 k( 16) = ( 0.0000000 -0.6188724 0.0000000), wk = 0.0030864 k( 17) = ( 0.0000000 -0.6188724 0.1972441), wk = 0.0061728 k( 18) = ( 0.0000000 -0.6188724 0.3944882), wk = 0.0061728 k( 19) = ( 0.0000000 -0.6188724 0.5917323), wk = 0.0061728 k( 20) = ( 0.0000000 -0.6188724 0.7889764), wk = 0.0061728 k( 21) = ( 0.1666667 0.1215653 -0.0000000), wk = 0.0061728 k( 22) = ( 0.1666667 0.1215653 0.1972441), wk = 0.0123457 k( 23) = ( 0.1666667 0.1215653 0.3944882), wk = 0.0123457 k( 24) = ( 0.1666667 0.1215653 0.5917323), wk = 0.0123457 k( 25) = ( 0.1666667 0.1215653 0.7889764), wk = 0.0123457 k( 26) = ( 0.1666667 0.3278561 -0.0000000), wk = 0.0061728 k( 27) = ( 0.1666667 0.3278561 0.1972441), wk = 0.0123457 k( 28) = ( 0.1666667 0.3278561 0.3944882), wk = 0.0123457 k( 29) = ( 0.1666667 0.3278561 0.5917323), wk = 0.0123457 k( 30) = ( 0.1666667 0.3278561 0.7889764), wk = 0.0123457 k( 31) = ( 0.1666667 0.5341469 -0.0000000), wk = 0.0061728 k( 32) = ( 0.1666667 0.5341469 0.1972441), wk = 0.0123457 k( 33) = ( 0.1666667 0.5341469 0.3944882), wk = 0.0123457 k( 34) = ( 0.1666667 0.5341469 0.5917323), wk = 0.0123457 k( 35) = ( 0.1666667 0.5341469 0.7889764), wk = 0.0123457 k( 36) = ( 0.1666667 -0.4973071 0.0000000), wk = 0.0061728 k( 37) = ( 0.1666667 -0.4973071 0.1972441), wk = 0.0123457 k( 38) = ( 0.1666667 -0.4973071 0.3944882), wk = 0.0123457 k( 39) = ( 0.1666667 -0.4973071 0.5917323), wk = 0.0123457 k( 40) = ( 0.1666667 -0.4973071 0.7889764), wk = 0.0123457 k( 41) = ( 0.1666667 -0.2910163 0.0000000), wk = 0.0061728 k( 42) = ( 0.1666667 -0.2910163 0.1972441), wk = 0.0123457 k( 43) = ( 0.1666667 -0.2910163 0.3944882), wk = 0.0123457 k( 44) = ( 0.1666667 -0.2910163 0.5917323), wk = 0.0123457 k( 45) = ( 0.1666667 -0.2910163 0.7889764), wk = 0.0123457 k( 46) = ( 0.1666667 -0.0847255 -0.0000000), wk = 0.0061728 k( 47) = ( 0.1666667 -0.0847255 0.1972441), wk = 0.0123457 k( 48) = ( 0.1666667 -0.0847255 0.3944882), wk = 0.0123457 k( 49) = ( 0.1666667 -0.0847255 0.5917323), wk = 0.0123457 k( 50) = ( 0.1666667 -0.0847255 0.7889764), wk = 0.0123457 k( 51) = ( 0.3333333 0.2431306 -0.0000000), wk = 0.0061728 k( 52) = ( 0.3333333 0.2431306 0.1972441), wk = 0.0123457 k( 53) = ( 0.3333333 0.2431306 0.3944882), wk = 0.0123457 k( 54) = ( 0.3333333 0.2431306 0.5917323), wk = 0.0123457 k( 55) = ( 0.3333333 0.2431306 0.7889764), wk = 0.0123457 k( 56) = ( 0.3333333 0.4494214 -0.0000000), wk = 0.0061728 k( 57) = ( 0.3333333 0.4494214 0.1972441), wk = 0.0123457 k( 58) = ( 0.3333333 0.4494214 0.3944882), wk = 0.0123457 k( 59) = ( 0.3333333 0.4494214 0.5917323), wk = 0.0123457 k( 60) = ( 0.3333333 0.4494214 0.7889764), wk = 0.0123457 k( 61) = ( 0.3333333 0.6557122 -0.0000000), wk = 0.0061728 k( 62) = ( 0.3333333 0.6557122 0.1972441), wk = 0.0123457 k( 63) = ( 0.3333333 0.6557122 0.3944882), wk = 0.0123457 k( 64) = ( 0.3333333 0.6557122 0.5917323), wk = 0.0123457 k( 65) = ( 0.3333333 0.6557122 0.7889764), wk = 0.0123457 k( 66) = ( 0.3333333 -0.3757418 0.0000000), wk = 0.0061728 k( 67) = ( 0.3333333 -0.3757418 0.1972441), wk = 0.0123457 k( 68) = ( 0.3333333 -0.3757418 0.3944882), wk = 0.0123457 k( 69) = ( 0.3333333 -0.3757418 0.5917323), wk = 0.0123457 k( 70) = ( 0.3333333 -0.3757418 0.7889764), wk = 0.0123457 k( 71) = ( 0.3333333 -0.1694510 -0.0000000), wk = 0.0061728 k( 72) = ( 0.3333333 -0.1694510 0.1972441), wk = 0.0123457 k( 73) = ( 0.3333333 -0.1694510 0.3944882), wk = 0.0123457 k( 74) = ( 0.3333333 -0.1694510 0.5917323), wk = 0.0123457 k( 75) = ( 0.3333333 -0.1694510 0.7889764), wk = 0.0123457 k( 76) = ( 0.3333333 0.0368398 -0.0000000), wk = 0.0061728 k( 77) = ( 0.3333333 0.0368398 0.1972441), wk = 0.0123457 k( 78) = ( 0.3333333 0.0368398 0.3944882), wk = 0.0123457 k( 79) = ( 0.3333333 0.0368398 0.5917323), wk = 0.0123457 k( 80) = ( 0.3333333 0.0368398 0.7889764), wk = 0.0123457 k( 81) = ( -0.5000000 -0.3646958 0.0000000), wk = 0.0030864 k( 82) = ( -0.5000000 -0.3646958 0.1972441), wk = 0.0061728 k( 83) = ( -0.5000000 -0.3646958 0.3944882), wk = 0.0061728 k( 84) = ( -0.5000000 -0.3646958 0.5917323), wk = 0.0061728 k( 85) = ( -0.5000000 -0.3646958 0.7889764), wk = 0.0061728 k( 86) = ( -0.5000000 -0.1584050 0.0000000), wk = 0.0061728 k( 87) = ( -0.5000000 -0.1584050 0.1972441), wk = 0.0123457 k( 88) = ( -0.5000000 -0.1584050 0.3944882), wk = 0.0123457 k( 89) = ( -0.5000000 -0.1584050 0.5917323), wk = 0.0123457 k( 90) = ( -0.5000000 -0.1584050 0.7889764), wk = 0.0123457 k( 91) = ( -0.5000000 0.0478858 0.0000000), wk = 0.0061728 k( 92) = ( -0.5000000 0.0478858 0.1972441), wk = 0.0123457 k( 93) = ( -0.5000000 0.0478858 0.3944882), wk = 0.0123457 k( 94) = ( -0.5000000 0.0478858 0.5917323), wk = 0.0123457 k( 95) = ( -0.5000000 0.0478858 0.7889764), wk = 0.0123457 k( 96) = ( -0.5000000 -0.9835683 0.0000000), wk = 0.0030864 k( 97) = ( -0.5000000 -0.9835683 0.1972441), wk = 0.0061728 k( 98) = ( -0.5000000 -0.9835683 0.3944882), wk = 0.0061728 k( 99) = ( -0.5000000 -0.9835683 0.5917323), wk = 0.0061728 k( 100) = ( -0.5000000 -0.9835683 0.7889764), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0061728 k( 7) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0123457 k( 8) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0123457 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0123457 k( 10) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0123457 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0061728 k( 12) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0123457 k( 13) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0123457 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0123457 k( 15) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0123457 k( 16) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0030864 k( 17) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0061728 k( 18) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0061728 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0061728 k( 20) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0061728 k( 21) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0061728 k( 22) = ( 0.1666667 0.0000000 0.1111111), wk = 0.0123457 k( 23) = ( 0.1666667 0.0000000 0.2222222), wk = 0.0123457 k( 24) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0123457 k( 25) = ( 0.1666667 0.0000000 0.4444444), wk = 0.0123457 k( 26) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0061728 k( 27) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0123457 k( 28) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0123457 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0123457 k( 30) = ( 0.1666667 0.1666667 0.4444444), wk = 0.0123457 k( 31) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0061728 k( 32) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0123457 k( 33) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0123457 k( 34) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0123457 k( 35) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0123457 k( 36) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0061728 k( 37) = ( 0.1666667 -0.5000000 0.1111111), wk = 0.0123457 k( 38) = ( 0.1666667 -0.5000000 0.2222222), wk = 0.0123457 k( 39) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0123457 k( 40) = ( 0.1666667 -0.5000000 0.4444444), wk = 0.0123457 k( 41) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0061728 k( 42) = ( 0.1666667 -0.3333333 0.1111111), wk = 0.0123457 k( 43) = ( 0.1666667 -0.3333333 0.2222222), wk = 0.0123457 k( 44) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0123457 k( 45) = ( 0.1666667 -0.3333333 0.4444444), wk = 0.0123457 k( 46) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0061728 k( 47) = ( 0.1666667 -0.1666667 0.1111111), wk = 0.0123457 k( 48) = ( 0.1666667 -0.1666667 0.2222222), wk = 0.0123457 k( 49) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0123457 k( 50) = ( 0.1666667 -0.1666667 0.4444444), wk = 0.0123457 k( 51) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0061728 k( 52) = ( 0.3333333 0.0000000 0.1111111), wk = 0.0123457 k( 53) = ( 0.3333333 0.0000000 0.2222222), wk = 0.0123457 k( 54) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0123457 k( 55) = ( 0.3333333 0.0000000 0.4444444), wk = 0.0123457 k( 56) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0061728 k( 57) = ( 0.3333333 0.1666667 0.1111111), wk = 0.0123457 k( 58) = ( 0.3333333 0.1666667 0.2222222), wk = 0.0123457 k( 59) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0123457 k( 60) = ( 0.3333333 0.1666667 0.4444444), wk = 0.0123457 k( 61) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0061728 k( 62) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0123457 k( 63) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0123457 k( 64) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0123457 k( 65) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0123457 k( 66) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0061728 k( 67) = ( 0.3333333 -0.5000000 0.1111111), wk = 0.0123457 k( 68) = ( 0.3333333 -0.5000000 0.2222222), wk = 0.0123457 k( 69) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0123457 k( 70) = ( 0.3333333 -0.5000000 0.4444444), wk = 0.0123457 k( 71) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0061728 k( 72) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0123457 k( 73) = ( 0.3333333 -0.3333333 0.2222222), wk = 0.0123457 k( 74) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0123457 k( 75) = ( 0.3333333 -0.3333333 0.4444444), wk = 0.0123457 k( 76) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0061728 k( 77) = ( 0.3333333 -0.1666667 0.1111111), wk = 0.0123457 k( 78) = ( 0.3333333 -0.1666667 0.2222222), wk = 0.0123457 k( 79) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0123457 k( 80) = ( 0.3333333 -0.1666667 0.4444444), wk = 0.0123457 k( 81) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0030864 k( 82) = ( -0.5000000 0.0000000 0.1111111), wk = 0.0061728 k( 83) = ( -0.5000000 0.0000000 0.2222222), wk = 0.0061728 k( 84) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0061728 k( 85) = ( -0.5000000 0.0000000 0.4444444), wk = 0.0061728 k( 86) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0061728 k( 87) = ( -0.5000000 0.1666667 0.1111111), wk = 0.0123457 k( 88) = ( -0.5000000 0.1666667 0.2222222), wk = 0.0123457 k( 89) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0123457 k( 90) = ( -0.5000000 0.1666667 0.4444444), wk = 0.0123457 k( 91) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0061728 k( 92) = ( -0.5000000 0.3333333 0.1111111), wk = 0.0123457 k( 93) = ( -0.5000000 0.3333333 0.2222222), wk = 0.0123457 k( 94) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0123457 k( 95) = ( -0.5000000 0.3333333 0.4444444), wk = 0.0123457 k( 96) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0030864 k( 97) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0061728 k( 98) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0061728 k( 99) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0061728 k( 100) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0061728 Dense grid: 71525 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 25877 G-vectors FFT dimensions: ( 48, 48, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 200, 36) NL pseudopotentials 0.21 Mb ( 100, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 1987) G-vector shells 0.01 Mb ( 1010) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 200, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 27.99035, renormalised to 28.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 5.3 total cpu time spent up to now is 21.0 secs total energy = -205.83936560 Ry Harris-Foulkes estimate = -205.89651105 Ry estimated scf accuracy < 0.08914174 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 5.0 total cpu time spent up to now is 30.7 secs total energy = -205.83621323 Ry Harris-Foulkes estimate = -205.91627153 Ry estimated scf accuracy < 0.18668278 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 4.3 total cpu time spent up to now is 38.3 secs total energy = -205.87352139 Ry Harris-Foulkes estimate = -205.87810985 Ry estimated scf accuracy < 0.01161242 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 4.3 total cpu time spent up to now is 46.2 secs total energy = -205.87655596 Ry Harris-Foulkes estimate = -205.87754716 Ry estimated scf accuracy < 0.00263026 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-06, avg # of iterations = 3.6 total cpu time spent up to now is 53.0 secs total energy = -205.87711089 Ry Harris-Foulkes estimate = -205.87718330 Ry estimated scf accuracy < 0.00019240 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 7.2 total cpu time spent up to now is 63.6 secs total energy = -205.87720460 Ry Harris-Foulkes estimate = -205.87720501 Ry estimated scf accuracy < 0.00000176 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.28E-09, avg # of iterations = 5.6 total cpu time spent up to now is 73.7 secs total energy = -205.87720719 Ry Harris-Foulkes estimate = -205.87720720 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.31E-10, avg # of iterations = 5.0 total cpu time spent up to now is 81.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3215 PWs) bands (ev): -40.2770 -40.2770 -40.2190 -40.2190 -19.2806 -19.2806 -19.1441 -19.1441 -18.8233 -18.8233 -18.6635 -18.6635 -18.6393 -18.6393 -18.5198 -18.5198 0.3309 0.3309 5.2930 5.2930 6.5830 6.5830 6.7160 6.7160 8.3914 8.3914 8.5610 8.5610 8.7394 8.7394 10.8264 10.8264 11.1579 11.1579 11.8303 11.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1972 ( 3227 PWs) bands (ev): -40.2714 -40.2714 -40.2168 -40.2168 -19.2792 -19.2792 -19.1518 -19.1518 -18.8185 -18.8185 -18.6868 -18.6868 -18.6489 -18.6489 -18.5443 -18.5443 0.5236 0.5236 5.4587 5.4587 6.7589 6.7589 6.7937 6.7937 8.4793 8.4793 8.5109 8.5109 8.8223 8.8223 10.8578 10.8578 10.8861 10.8861 11.7400 11.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3945 ( 3237 PWs) bands (ev): -40.2564 -40.2564 -40.2119 -40.2119 -19.2794 -19.2794 -19.1786 -19.1786 -18.8102 -18.8102 -18.7362 -18.7362 -18.6798 -18.6798 -18.5926 -18.5926 1.0938 1.0938 5.9395 5.9395 7.0030 7.0030 7.2418 7.2418 8.0979 8.0979 8.3501 8.3501 8.9303 8.9303 10.3025 10.3025 11.1472 11.1472 11.1695 11.1695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6263 0.6263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5917 ( 3224 PWs) bands (ev): -40.2374 -40.2374 -40.2082 -40.2082 -19.2870 -19.2870 -19.2250 -19.2250 -18.8169 -18.8169 -18.7730 -18.7730 -18.7079 -18.7079 -18.6309 -18.6309 2.0213 2.0213 6.5257 6.5257 6.7214 6.7214 7.2809 7.2809 7.9087 7.9087 8.1017 8.1017 8.8182 8.8182 9.7465 9.7465 11.4040 11.4040 11.4838 11.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7890 ( 3212 PWs) bands (ev): -40.2204 -40.2204 -40.2103 -40.2103 -19.2916 -19.2916 -19.2712 -19.2712 -18.8211 -18.8211 -18.8044 -18.8044 -18.6938 -18.6938 -18.6636 -18.6636 3.2778 3.2778 4.8212 4.8212 7.5605 7.5605 7.5849 7.5849 7.8289 7.8289 8.3781 8.3781 8.5909 8.5909 9.1794 9.1794 11.6307 11.6311 11.8455 11.8471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063-0.0000 ( 3236 PWs) bands (ev): -40.2763 -40.2763 -40.2197 -40.2197 -19.2778 -19.2778 -19.1484 -19.1484 -18.8196 -18.8196 -18.6683 -18.6683 -18.6369 -18.6369 -18.5218 -18.5218 0.4849 0.4849 5.0248 5.0248 5.9708 5.9708 7.3527 7.3527 7.8577 7.8577 8.8792 8.8792 9.1019 9.1019 10.7314 10.7314 11.1724 11.1725 11.6090 11.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063 0.1972 ( 3231 PWs) bands (ev): -40.2707 -40.2707 -40.2175 -40.2175 -19.2766 -19.2766 -19.1558 -19.1558 -18.8153 -18.8153 -18.6893 -18.6893 -18.6484 -18.6484 -18.5460 -18.5460 0.6732 0.6732 5.1920 5.1920 6.1227 6.1227 7.4486 7.4486 7.9827 7.9827 8.9590 8.9590 9.0187 9.0187 10.7007 10.7007 10.9370 10.9370 11.3999 11.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1687 0.1687 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063 0.3945 ( 3227 PWs) bands (ev): -40.2559 -40.2559 -40.2124 -40.2124 -19.2777 -19.2777 -19.1817 -19.1817 -18.8095 -18.8095 -18.7356 -18.7356 -18.6804 -18.6804 -18.5932 -18.5932 1.2306 1.2306 5.6720 5.6720 6.5387 6.5387 7.6806 7.6806 8.1573 8.1573 8.3310 8.3310 9.0599 9.0599 10.2965 10.2965 10.8755 10.8755 11.2862 11.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063 0.5917 ( 3219 PWs) bands (ev): -40.2370 -40.2370 -40.2085 -40.2085 -19.2866 -19.2866 -19.2273 -19.2273 -18.8185 -18.8185 -18.7725 -18.7725 -18.7063 -18.7063 -18.6304 -18.6304 2.1377 2.1377 6.3305 6.3305 6.6700 6.6700 7.1044 7.1044 8.0739 8.0739 8.3136 8.3136 8.8402 8.8402 9.7057 9.7057 11.0990 11.0990 11.3817 11.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2063 0.7890 ( 3216 PWs) bands (ev): -40.2203 -40.2203 -40.2104 -40.2104 -19.2923 -19.2923 -19.2727 -19.2727 -18.8229 -18.8229 -18.8047 -18.8047 -18.6917 -18.6917 -18.6620 -18.6620 3.3669 3.3669 4.8744 4.8744 7.2785 7.2785 7.5860 7.5860 8.0831 8.0831 8.3190 8.3190 8.6081 8.6081 9.1482 9.1482 11.1512 11.1512 11.3324 11.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4126-0.0000 ( 3224 PWs) bands (ev): -40.2749 -40.2749 -40.2211 -40.2211 -19.2716 -19.2716 -19.1573 -19.1573 -18.8116 -18.8116 -18.6770 -18.6770 -18.6331 -18.6331 -18.5259 -18.5259 0.8515 0.8515 4.3740 4.3740 5.8372 5.8372 6.6872 6.6872 8.2253 8.2253 9.3220 9.3220 9.7270 9.7270 10.5264 10.5264 11.1826 11.1827 11.3017 11.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4126 0.1972 ( 3225 PWs) bands (ev): -40.2693 -40.2693 -40.2188 -40.2188 -19.2711 -19.2711 -19.1641 -19.1641 -18.8088 -18.8088 -18.6944 -18.6944 -18.6472 -18.6472 -18.5494 -18.5494 1.0279 1.0279 4.5536 4.5536 5.9847 5.9847 6.8619 6.8619 8.3082 8.3082 9.3979 9.3979 9.6774 9.6774 10.3623 10.3623 10.9500 10.9500 10.9868 10.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4126 0.3945 ( 3226 PWs) bands (ev): -40.2547 -40.2547 -40.2135 -40.2135 -19.2741 -19.2741 -19.1883 -19.1883 -18.8081 -18.8081 -18.7347 -18.7347 -18.6811 -18.6811 -18.5946 -18.5946 1.5515 1.5515 5.0645 5.0645 6.4029 6.4029 7.3151 7.3151 8.3598 8.3598 8.6921 8.6921 9.4610 9.4610 10.1379 10.1379 10.5647 10.5647 10.9585 10.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4126 0.5917 ( 3224 PWs) bands (ev): -40.2363 -40.2363 -40.2092 -40.2092 -19.2855 -19.2855 -19.2320 -19.2320 -18.8212 -18.8212 -18.7725 -18.7725 -18.7024 -18.7024 -18.6299 -18.6299 2.4071 2.4071 5.7817 5.7817 6.7589 6.7589 7.0811 7.0811 7.9906 7.9906 8.5707 8.5707 8.9666 8.9666 9.6483 9.6483 10.6481 10.6481 10.9325 10.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1038 0.1038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4126 0.7890 ( 3222 PWs) bands (ev): -40.2200 -40.2200 -40.2106 -40.2106 -19.2935 -19.2935 -19.2757 -19.2757 -18.8252 -18.8252 -18.8067 -18.8067 -18.6871 -18.6871 -18.6595 -18.6595 3.5703 3.5703 4.9883 4.9883 6.9087 6.9087 7.6438 7.6438 8.0211 8.0211 8.4134 8.4134 8.6395 8.6395 9.1976 9.1976 10.6519 10.6520 10.7163 10.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6189 0.0000 ( 3240 PWs) bands (ev): -40.2741 -40.2741 -40.2218 -40.2218 -19.2682 -19.2682 -19.1622 -19.1622 -18.8074 -18.8074 -18.6813 -18.6813 -18.6315 -18.6315 -18.5280 -18.5280 1.0821 1.0821 4.0278 4.0278 5.8335 5.8335 6.3587 6.3587 8.3433 8.3433 9.5394 9.5394 10.2672 10.2672 10.3300 10.3300 11.1565 11.1565 11.2012 11.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6189 0.1972 ( 3240 PWs) bands (ev): -40.2686 -40.2686 -40.2195 -40.2195 -19.2681 -19.2681 -19.1686 -19.1686 -18.8054 -18.8054 -18.6972 -18.6972 -18.6465 -18.6465 -18.5511 -18.5511 1.2494 1.2494 4.2165 4.2165 5.9768 5.9768 6.5517 6.5517 8.4419 8.4419 9.6487 9.6487 10.1824 10.1825 10.3592 10.3592 10.4598 10.4598 10.8882 10.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6189 0.3945 ( 3212 PWs) bands (ev): -40.2542 -40.2542 -40.2140 -40.2140 -19.2720 -19.2720 -19.1918 -19.1918 -18.8074 -18.8074 -18.7343 -18.7343 -18.6811 -18.6811 -18.5954 -18.5954 1.7483 1.7483 4.7507 4.7507 6.3876 6.3876 7.0824 7.0824 8.6346 8.6346 8.6617 8.6617 9.7616 9.7616 10.0364 10.0364 10.4273 10.4273 10.5885 10.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6189 0.5917 ( 3224 PWs) bands (ev): -40.2359 -40.2359 -40.2096 -40.2096 -19.2849 -19.2849 -19.2345 -19.2345 -18.8224 -18.8224 -18.7729 -18.7729 -18.7001 -18.7001 -18.6298 -18.6298 2.5686 2.5686 5.5032 5.5032 6.8379 6.8379 7.1344 7.1344 7.8049 7.8049 8.6019 8.6019 9.1372 9.1372 9.6020 9.6020 10.5403 10.5403 10.6236 10.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6189 0.7890 ( 3236 PWs) bands (ev): -40.2199 -40.2199 -40.2107 -40.2107 -19.2941 -19.2941 -19.2773 -19.2773 -18.8258 -18.8258 -18.8083 -18.8083 -18.6846 -18.6846 -18.6584 -18.6584 3.6895 3.6895 5.0454 5.0454 6.7575 6.7575 7.7489 7.7489 7.7705 7.7705 8.3799 8.3799 8.8002 8.8002 9.2947 9.2947 10.4771 10.4771 10.5124 10.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1216-0.0000 ( 3236 PWs) bands (ev): -40.2763 -40.2763 -40.2197 -40.2197 -19.2778 -19.2778 -19.1484 -19.1484 -18.8196 -18.8196 -18.6683 -18.6683 -18.6369 -18.6369 -18.5218 -18.5218 0.4849 0.4849 5.0248 5.0248 5.9708 5.9708 7.3526 7.3526 7.8577 7.8577 8.8792 8.8792 9.1019 9.1019 10.7314 10.7314 11.1724 11.1725 11.6089 11.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1216 0.1972 ( 3231 PWs) bands (ev): -40.2707 -40.2707 -40.2175 -40.2175 -19.2766 -19.2766 -19.1558 -19.1558 -18.8153 -18.8153 -18.6893 -18.6893 -18.6484 -18.6484 -18.5460 -18.5460 0.6732 0.6732 5.1920 5.1920 6.1227 6.1227 7.4486 7.4486 7.9827 7.9827 8.9590 8.9590 9.0187 9.0187 10.7007 10.7007 10.9370 10.9371 11.3999 11.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1687 0.1687 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1216 0.3945 ( 3227 PWs) bands (ev): -40.2559 -40.2559 -40.2124 -40.2124 -19.2777 -19.2777 -19.1817 -19.1817 -18.8095 -18.8095 -18.7356 -18.7356 -18.6804 -18.6804 -18.5932 -18.5932 1.2306 1.2306 5.6720 5.6720 6.5387 6.5387 7.6805 7.6805 8.1573 8.1573 8.3310 8.3310 9.0599 9.0599 10.2965 10.2965 10.8755 10.8755 11.2862 11.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1216 0.5917 ( 3219 PWs) bands (ev): -40.2370 -40.2370 -40.2085 -40.2085 -19.2866 -19.2866 -19.2273 -19.2273 -18.8185 -18.8185 -18.7725 -18.7725 -18.7063 -18.7063 -18.6304 -18.6304 2.1377 2.1377 6.3305 6.3305 6.6700 6.6700 7.1044 7.1044 8.0739 8.0739 8.3137 8.3137 8.8402 8.8402 9.7057 9.7057 11.0990 11.0990 11.3817 11.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1216 0.7890 ( 3216 PWs) bands (ev): -40.2203 -40.2203 -40.2104 -40.2104 -19.2923 -19.2923 -19.2727 -19.2727 -18.8229 -18.8229 -18.8047 -18.8047 -18.6917 -18.6917 -18.6620 -18.6620 3.3669 3.3669 4.8744 4.8744 7.2786 7.2786 7.5859 7.5859 8.0831 8.0831 8.3190 8.3190 8.6081 8.6081 9.1482 9.1482 11.1512 11.1512 11.3324 11.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279-0.0000 ( 3215 PWs) bands (ev): -40.2755 -40.2755 -40.2204 -40.2204 -19.2748 -19.2748 -19.1537 -19.1537 -18.8153 -18.8153 -18.6741 -18.6741 -18.6343 -18.6343 -18.5237 -18.5237 0.7719 0.7719 4.9039 4.9039 5.2601 5.2601 7.2678 7.2678 7.7327 7.7327 9.3677 9.3677 9.5471 9.5471 10.5997 10.5997 11.1089 11.1090 11.4828 11.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279 0.1972 ( 3221 PWs) bands (ev): -40.2700 -40.2700 -40.2181 -40.2181 -19.2740 -19.2740 -19.1607 -19.1607 -18.8118 -18.8118 -18.6930 -18.6930 -18.6473 -18.6473 -18.5476 -18.5476 0.9502 0.9502 5.0989 5.0989 5.3892 5.3892 7.4748 7.4748 7.8115 7.8115 9.4179 9.4179 9.4729 9.4729 10.5858 10.5858 10.7374 10.7374 11.1983 11.1984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279 0.3945 ( 3236 PWs) bands (ev): -40.2553 -40.2553 -40.2129 -40.2129 -19.2759 -19.2759 -19.1856 -19.1856 -18.8086 -18.8086 -18.7362 -18.7362 -18.6805 -18.6805 -18.5940 -18.5940 1.4792 1.4792 5.6557 5.6557 5.7554 5.7554 7.9972 7.9972 8.0296 8.0296 8.4351 8.4351 9.4419 9.4419 10.1637 10.1637 10.6158 10.6158 10.9299 10.9299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279 0.5917 ( 3239 PWs) bands (ev): -40.2366 -40.2366 -40.2089 -40.2089 -19.2861 -19.2861 -19.2300 -19.2300 -18.8202 -18.8202 -18.7726 -18.7726 -18.7044 -18.7044 -18.6304 -18.6304 2.3424 2.3424 6.1391 6.1391 6.4936 6.4936 6.9651 6.9651 8.3415 8.3415 8.4850 8.4850 8.8494 8.8494 9.6765 9.6765 10.6345 10.6345 10.8373 10.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279 0.7890 ( 3226 PWs) bands (ev): -40.2201 -40.2201 -40.2105 -40.2105 -19.2930 -19.2930 -19.2742 -19.2742 -18.8257 -18.8257 -18.8041 -18.8041 -18.6904 -18.6904 -18.6604 -18.6604 3.5138 3.5138 4.9415 4.9415 7.2445 7.2445 7.4553 7.4553 8.0428 8.0428 8.2617 8.2617 8.7790 8.7790 9.3214 9.3214 10.6276 10.6276 10.6907 10.6907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5341-0.0000 ( 3237 PWs) bands (ev): -40.2741 -40.2741 -40.2218 -40.2218 -19.2684 -19.2684 -19.1620 -19.1620 -18.8072 -18.8072 -18.6822 -18.6822 -18.6308 -18.6308 -18.5280 -18.5280 1.0732 1.0732 4.2996 4.2996 5.0411 5.0411 7.2078 7.2078 8.0564 8.0564 9.5410 9.5410 10.0615 10.0615 10.3558 10.3558 11.0086 11.0086 11.4189 11.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5341 0.1972 ( 3228 PWs) bands (ev): -40.2686 -40.2686 -40.2195 -40.2195 -19.2682 -19.2682 -19.1684 -19.1684 -18.8051 -18.8051 -18.6982 -18.6982 -18.6456 -18.6456 -18.5512 -18.5512 1.2412 1.2412 4.4854 4.4854 5.2073 5.2073 7.3792 7.3792 8.1798 8.1798 9.6541 9.6541 10.0597 10.0598 10.2381 10.2381 10.4794 10.4794 10.9913 10.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5341 0.3945 ( 3235 PWs) bands (ev): -40.2542 -40.2542 -40.2140 -40.2140 -19.2721 -19.2721 -19.1918 -19.1918 -18.8071 -18.8071 -18.7353 -18.7353 -18.6805 -18.6805 -18.5956 -18.5956 1.7420 1.7420 5.0028 5.0028 5.6897 5.6897 7.8285 7.8285 8.4546 8.4546 8.7061 8.7061 9.6837 9.6837 10.0409 10.0409 10.1936 10.1936 10.7212 10.7213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5341 0.5917 ( 3232 PWs) bands (ev): -40.2359 -40.2359 -40.2096 -40.2096 -19.2849 -19.2849 -19.2345 -19.2345 -18.8227 -18.8227 -18.7724 -18.7724 -18.7002 -18.7002 -18.6298 -18.6298 2.5650 2.5650 5.6932 5.6932 6.4197 6.4197 6.9860 6.9860 8.4110 8.4110 8.6658 8.6658 8.9538 8.9538 9.7694 9.7694 10.2003 10.2003 10.6550 10.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2296 0.2296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5341 0.7890 ( 3231 PWs) bands (ev): -40.2199 -40.2199 -40.2107 -40.2107 -19.2942 -19.2942 -19.2772 -19.2772 -18.8279 -18.8279 -18.8057 -18.8057 -18.6859 -18.6859 -18.6576 -18.6576 3.6898 3.6898 5.0569 5.0569 6.8410 6.8410 7.2936 7.2936 8.0078 8.0078 8.3651 8.3651 8.9648 8.9648 9.4533 9.4533 10.3684 10.3684 10.4929 10.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1170 0.1170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4973 0.0000 ( 3235 PWs) bands (ev): -40.2734 -40.2734 -40.2225 -40.2225 -19.2648 -19.2648 -19.1648 -19.1648 -18.8034 -18.8034 -18.6847 -18.6847 -18.6294 -18.6294 -18.5303 -18.5303 1.0205 1.0205 4.0451 4.0451 5.3540 5.3540 7.2157 7.2157 8.4393 8.4393 9.2901 9.2901 9.9478 9.9478 10.5289 10.5289 11.0647 11.0648 11.2385 11.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4973 0.1972 ( 3234 PWs) bands (ev): -40.2680 -40.2680 -40.2201 -40.2201 -19.2651 -19.2651 -19.1710 -19.1710 -18.8020 -18.8020 -18.6995 -18.6995 -18.6450 -18.6450 -18.5531 -18.5531 1.1930 1.1930 4.2236 4.2236 5.5305 5.5305 7.3658 7.3658 8.5386 8.5386 9.3643 9.3643 9.9811 9.9811 10.1998 10.1998 10.7516 10.7518 11.0665 11.0666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4973 0.3945 ( 3228 PWs) bands (ev): -40.2536 -40.2536 -40.2146 -40.2146 -19.2701 -19.2701 -19.1940 -19.1940 -18.8065 -18.8065 -18.7338 -18.7338 -18.6806 -18.6806 -18.5962 -18.5962 1.7062 1.7062 4.7362 4.7362 6.0202 6.0202 7.7647 7.7647 8.5573 8.5573 8.8347 8.8347 9.5008 9.5008 9.8516 9.8516 10.5650 10.5650 10.9783 10.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4973 0.5917 ( 3234 PWs) bands (ev): -40.2355 -40.2355 -40.2100 -40.2100 -19.2843 -19.2843 -19.2363 -19.2363 -18.8234 -18.8234 -18.7723 -18.7723 -18.6981 -18.6981 -18.6293 -18.6293 2.5481 2.5481 5.5042 5.5042 6.6786 6.6786 6.8875 6.8875 8.3977 8.3977 8.6740 8.6740 9.0844 9.0844 9.4883 9.4883 10.4349 10.4349 10.9493 10.9493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4973 0.7890 ( 3242 PWs) bands (ev): -40.2198 -40.2198 -40.2109 -40.2109 -19.2947 -19.2947 -19.2786 -19.2786 -18.8274 -18.8274 -18.8080 -18.8080 -18.6827 -18.6827 -18.6566 -18.6566 3.6983 3.6983 5.1090 5.1090 6.5626 6.5626 7.2288 7.2288 8.1624 8.1624 8.4753 8.4753 8.9518 8.9518 9.2807 9.2807 10.3899 10.3899 10.6771 10.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2560 0.2560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2910 0.0000 ( 3239 PWs) bands (ev): -40.2743 -40.2743 -40.2218 -40.2218 -19.2685 -19.2685 -19.1587 -19.1587 -18.8081 -18.8081 -18.6791 -18.6791 -18.6313 -18.6313 -18.5283 -18.5283 0.6877 0.6877 4.1906 4.1906 6.1558 6.1558 7.4711 7.4711 8.3983 8.3983 8.7464 8.7464 9.2768 9.2768 10.6528 10.6529 11.1787 11.1787 11.4907 11.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2910 0.1972 ( 3230 PWs) bands (ev): -40.2688 -40.2688 -40.2194 -40.2194 -19.2684 -19.2684 -19.1654 -19.1654 -18.8059 -18.8059 -18.6954 -18.6954 -18.6461 -18.6461 -18.5514 -18.5514 0.8720 0.8720 4.3715 4.3715 6.2921 6.2921 7.6003 7.6003 8.4668 8.4668 8.8276 8.8276 9.3005 9.3005 10.4317 10.4317 10.8872 10.8872 11.2984 11.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2910 0.3945 ( 3231 PWs) bands (ev): -40.2543 -40.2543 -40.2140 -40.2140 -19.2724 -19.2724 -19.1896 -19.1896 -18.8074 -18.8074 -18.7330 -18.7330 -18.6812 -18.6812 -18.5952 -18.5952 1.4184 1.4184 4.8980 4.8980 6.6495 6.6495 7.8819 7.8819 8.3209 8.3209 8.8026 8.8026 9.0597 9.0597 10.0607 10.0607 10.5212 10.5212 11.1433 11.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2910 0.5917 ( 3223 PWs) bands (ev): -40.2360 -40.2360 -40.2096 -40.2096 -19.2851 -19.2851 -19.2333 -19.2333 -18.8220 -18.8220 -18.7715 -18.7715 -18.7007 -18.7007 -18.6291 -18.6291 2.3097 2.3097 5.7232 5.7232 6.6709 6.6709 7.1553 7.1553 8.3330 8.3330 8.6055 8.6055 8.9741 8.9741 9.4297 9.4297 10.5992 10.5992 11.3472 11.3473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0627 0.0627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2910 0.7890 ( 3231 PWs) bands (ev): -40.2199 -40.2199 -40.2107 -40.2107 -19.2941 -19.2941 -19.2769 -19.2769 -18.8256 -18.8256 -18.8076 -18.8076 -18.6845 -18.6845 -18.6577 -18.6577 3.5206 3.5206 5.0107 5.0107 6.7558 6.7558 7.4927 7.4927 8.1024 8.1024 8.3462 8.3462 8.7646 8.7646 8.9965 8.9965 10.7677 10.7677 11.2071 11.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0847-0.0000 ( 3239 PWs) bands (ev): -40.2757 -40.2757 -40.2203 -40.2203 -19.2749 -19.2749 -19.1506 -19.1506 -18.8161 -18.8161 -18.6709 -18.6709 -18.6351 -18.6351 -18.5241 -18.5241 0.4493 0.4493 4.5922 4.5922 6.7146 6.7146 7.4461 7.4461 8.0580 8.0580 8.6425 8.6425 8.7736 8.7736 10.7508 10.7508 11.1751 11.1751 11.6804 11.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0847 0.1972 ( 3236 PWs) bands (ev): -40.2701 -40.2701 -40.2181 -40.2181 -19.2741 -19.2741 -19.1579 -19.1579 -18.8125 -18.8125 -18.6903 -18.6903 -18.6478 -18.6478 -18.5478 -18.5478 0.6398 0.6398 4.7727 4.7727 6.7902 6.7902 7.5837 7.5837 8.2246 8.2246 8.6149 8.6149 8.8070 8.8070 10.6775 10.6776 10.9830 10.9830 11.3641 11.3642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0847 0.3945 ( 3221 PWs) bands (ev): -40.2554 -40.2554 -40.2129 -40.2129 -19.2761 -19.2761 -19.1836 -19.1836 -18.8088 -18.8088 -18.7339 -18.7339 -18.6810 -18.6810 -18.5937 -18.5937 1.2038 1.2038 5.2994 5.2994 6.9961 6.9961 7.8614 7.8614 8.2512 8.2512 8.4949 8.4949 8.7048 8.7048 10.2579 10.2579 10.8464 10.8464 10.9829 10.9829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0847 0.5917 ( 3213 PWs) bands (ev): -40.2367 -40.2367 -40.2089 -40.2089 -19.2862 -19.2862 -19.2289 -19.2289 -18.8196 -18.8196 -18.7714 -18.7714 -18.7048 -18.7048 -18.6296 -18.6296 2.1220 2.1220 6.1297 6.1297 6.6169 6.6169 7.2781 7.2781 8.2423 8.2423 8.3414 8.3414 8.8680 8.8680 9.5696 9.5696 10.9097 10.9097 11.3835 11.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0847 0.7890 ( 3228 PWs) bands (ev): -40.2202 -40.2202 -40.2105 -40.2105 -19.2930 -19.2930 -19.2740 -19.2740 -18.8234 -18.8234 -18.8059 -18.8059 -18.6891 -18.6891 -18.6604 -18.6604 3.3671 3.3671 4.8972 4.8972 7.1963 7.1963 7.5872 7.5872 7.9141 7.9141 8.3123 8.3123 8.6660 8.6660 8.9800 8.9800 11.2020 11.2020 11.6913 11.6913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2431-0.0000 ( 3224 PWs) bands (ev): -40.2749 -40.2749 -40.2211 -40.2211 -19.2716 -19.2716 -19.1573 -19.1573 -18.8116 -18.8116 -18.6770 -18.6770 -18.6331 -18.6331 -18.5259 -18.5259 0.8515 0.8515 4.3740 4.3740 5.8372 5.8372 6.6871 6.6871 8.2253 8.2253 9.3220 9.3220 9.7270 9.7270 10.5264 10.5264 11.1826 11.1826 11.3017 11.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2431 0.1972 ( 3225 PWs) bands (ev): -40.2693 -40.2693 -40.2188 -40.2188 -19.2711 -19.2711 -19.1641 -19.1641 -18.8088 -18.8088 -18.6944 -18.6944 -18.6472 -18.6472 -18.5494 -18.5494 1.0279 1.0279 4.5536 4.5536 5.9847 5.9847 6.8619 6.8619 8.3082 8.3082 9.3979 9.3979 9.6774 9.6774 10.3623 10.3623 10.9500 10.9500 10.9868 10.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2431 0.3945 ( 3226 PWs) bands (ev): -40.2547 -40.2547 -40.2135 -40.2135 -19.2741 -19.2741 -19.1883 -19.1883 -18.8081 -18.8081 -18.7347 -18.7347 -18.6811 -18.6811 -18.5946 -18.5946 1.5515 1.5515 5.0645 5.0645 6.4029 6.4029 7.3150 7.3150 8.3598 8.3598 8.6921 8.6921 9.4610 9.4610 10.1379 10.1379 10.5647 10.5647 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2431 0.5917 ( 3224 PWs) bands (ev): -40.2363 -40.2363 -40.2092 -40.2092 -19.2855 -19.2855 -19.2320 -19.2320 -18.8212 -18.8212 -18.7725 -18.7725 -18.7024 -18.7024 -18.6299 -18.6299 2.4071 2.4071 5.7817 5.7817 6.7589 6.7589 7.0811 7.0811 7.9906 7.9906 8.5707 8.5707 8.9666 8.9666 9.6483 9.6483 10.6481 10.6481 10.9325 10.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1037 0.1037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2431 0.7890 ( 3222 PWs) bands (ev): -40.2200 -40.2200 -40.2106 -40.2106 -19.2935 -19.2935 -19.2757 -19.2757 -18.8252 -18.8252 -18.8067 -18.8067 -18.6871 -18.6871 -18.6595 -18.6595 3.5703 3.5703 4.9883 4.9883 6.9088 6.9088 7.6438 7.6438 8.0211 8.0211 8.4133 8.4133 8.6395 8.6395 9.1976 9.1976 10.6519 10.6519 10.7163 10.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4494-0.0000 ( 3237 PWs) bands (ev): -40.2741 -40.2741 -40.2218 -40.2218 -19.2684 -19.2684 -19.1620 -19.1620 -18.8072 -18.8072 -18.6822 -18.6822 -18.6308 -18.6308 -18.5280 -18.5280 1.0732 1.0732 4.2996 4.2996 5.0411 5.0411 7.2077 7.2077 8.0564 8.0564 9.5410 9.5410 10.0616 10.0616 10.3558 10.3558 11.0086 11.0086 11.4189 11.4190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4494 0.1972 ( 3228 PWs) bands (ev): -40.2686 -40.2686 -40.2195 -40.2195 -19.2682 -19.2682 -19.1684 -19.1684 -18.8051 -18.8051 -18.6982 -18.6982 -18.6456 -18.6456 -18.5512 -18.5512 1.2412 1.2412 4.4854 4.4854 5.2072 5.2072 7.3792 7.3792 8.1798 8.1798 9.6541 9.6541 10.0598 10.0598 10.2381 10.2381 10.4794 10.4794 10.9913 10.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4494 0.3945 ( 3235 PWs) bands (ev): -40.2542 -40.2542 -40.2140 -40.2140 -19.2721 -19.2721 -19.1918 -19.1918 -18.8071 -18.8071 -18.7353 -18.7353 -18.6805 -18.6805 -18.5956 -18.5956 1.7420 1.7420 5.0028 5.0028 5.6897 5.6897 7.8285 7.8285 8.4546 8.4546 8.7061 8.7061 9.6837 9.6837 10.0409 10.0409 10.1936 10.1936 10.7212 10.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4494 0.5917 ( 3232 PWs) bands (ev): -40.2359 -40.2359 -40.2096 -40.2096 -19.2849 -19.2849 -19.2345 -19.2345 -18.8227 -18.8227 -18.7724 -18.7724 -18.7002 -18.7002 -18.6298 -18.6298 2.5650 2.5650 5.6932 5.6932 6.4197 6.4197 6.9860 6.9860 8.4110 8.4110 8.6658 8.6658 8.9538 8.9538 9.7694 9.7694 10.2003 10.2003 10.6550 10.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2296 0.2296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4494 0.7890 ( 3231 PWs) bands (ev): -40.2199 -40.2199 -40.2107 -40.2107 -19.2942 -19.2942 -19.2772 -19.2772 -18.8279 -18.8279 -18.8057 -18.8057 -18.6859 -18.6859 -18.6576 -18.6576 3.6898 3.6898 5.0569 5.0569 6.8410 6.8410 7.2936 7.2936 8.0078 8.0078 8.3651 8.3651 8.9648 8.9648 9.4533 9.4533 10.3684 10.3684 10.4929 10.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1171 0.1171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6557-0.0000 ( 3227 PWs) bands (ev): -40.2727 -40.2727 -40.2233 -40.2233 -19.2612 -19.2612 -19.1686 -19.1686 -18.7987 -18.7987 -18.6896 -18.6896 -18.6270 -18.6270 -18.5326 -18.5326 1.1100 1.1100 4.0219 4.0219 4.9230 4.9230 7.8215 7.8215 8.2450 8.2450 9.3207 9.3207 9.9565 9.9565 10.5317 10.5317 10.9817 10.9817 11.3198 11.3199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6557 0.1972 ( 3257 PWs) bands (ev): -40.2673 -40.2673 -40.2208 -40.2208 -19.2619 -19.2619 -19.1747 -19.1747 -18.7982 -18.7982 -18.7034 -18.7034 -18.6431 -18.6431 -18.5552 -18.5552 1.2806 1.2806 4.1930 4.1930 5.1131 5.1131 7.9561 7.9561 8.3952 8.3952 9.4037 9.4037 9.9306 9.9306 10.2034 10.2034 10.7570 10.7570 10.9924 10.9924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6557 0.3945 ( 3230 PWs) bands (ev): -40.2531 -40.2531 -40.2151 -40.2151 -19.2680 -19.2680 -19.1970 -19.1970 -18.8055 -18.8055 -18.7344 -18.7344 -18.6794 -18.6794 -18.5973 -18.5973 1.7891 1.7891 4.6860 4.6860 5.6428 5.6428 8.3461 8.3461 8.6763 8.6763 8.7038 8.7038 9.5244 9.5244 9.6587 9.6588 10.5116 10.5116 10.9397 10.9397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6557 0.5917 ( 3224 PWs) bands (ev): -40.2352 -40.2352 -40.2103 -40.2103 -19.2836 -19.2836 -19.2385 -19.2385 -18.8245 -18.8245 -18.7722 -18.7722 -18.6959 -18.6959 -18.6290 -18.6290 2.6256 2.6256 5.4378 5.4378 6.3884 6.3884 6.9066 6.9066 8.7745 8.7745 8.8821 8.8821 8.9596 8.9596 9.5820 9.5820 10.0648 10.0648 10.9049 10.9049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9830 0.9830 0.1626 0.1626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6557 0.7890 ( 3229 PWs) bands (ev): -40.2196 -40.2196 -40.2110 -40.2110 -19.2953 -19.2953 -19.2800 -19.2800 -18.8297 -18.8297 -18.8070 -18.8070 -18.6812 -18.6812 -18.6545 -18.6545 3.7722 3.7722 5.1901 5.1901 6.4101 6.4101 6.9709 6.9709 8.1701 8.1701 8.4221 8.4221 9.3780 9.3780 9.6518 9.6519 9.9111 9.9111 10.5361 10.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3757 0.0000 ( 3230 PWs) bands (ev): -40.2720 -40.2720 -40.2240 -40.2240 -19.2573 -19.2573 -19.1707 -19.1707 -18.7946 -18.7946 -18.6920 -18.6920 -18.6254 -18.6254 -18.5352 -18.5352 0.9358 0.9358 3.6365 3.6365 5.8890 5.8890 7.7051 7.7051 8.7230 8.7230 8.9233 8.9233 9.4712 9.4712 10.8861 10.8861 11.1146 11.1147 11.5335 11.5337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7366 0.7366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3757 0.1972 ( 3232 PWs) bands (ev): -40.2667 -40.2667 -40.2215 -40.2215 -19.2585 -19.2585 -19.1766 -19.1766 -18.7948 -18.7948 -18.7045 -18.7045 -18.6420 -18.6420 -18.5573 -18.5573 1.1152 1.1152 3.8206 3.8206 6.0371 6.0371 7.8508 7.8508 8.8039 8.8039 8.9955 8.9955 9.5567 9.5567 10.3770 10.3770 10.7883 10.7883 11.3531 11.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3757 0.3945 ( 3221 PWs) bands (ev): -40.2526 -40.2526 -40.2157 -40.2157 -19.2659 -19.2659 -19.1987 -19.1987 -18.8047 -18.8047 -18.7329 -18.7329 -18.6791 -18.6791 -18.5980 -18.5980 1.6483 1.6483 4.3562 4.3562 6.4266 6.4266 8.2487 8.2487 8.5183 8.5183 9.0698 9.0698 9.3476 9.3476 9.6414 9.6414 10.4149 10.4149 11.0436 11.0437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3757 0.5917 ( 3227 PWs) bands (ev): -40.2348 -40.2348 -40.2107 -40.2107 -19.2830 -19.2830 -19.2401 -19.2401 -18.8248 -18.8248 -18.7721 -18.7721 -18.6936 -18.6936 -18.6285 -18.6285 2.5217 2.5217 5.1957 5.1957 6.8205 6.8205 7.0006 7.0006 8.7479 8.7479 8.8270 8.8270 8.9560 8.9560 9.3929 9.3929 10.0174 10.0174 11.2686 11.2690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.2017 0.2017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3757 0.7890 ( 3239 PWs) bands (ev): -40.2195 -40.2195 -40.2111 -40.2111 -19.2958 -19.2958 -19.2813 -19.2813 -18.8289 -18.8289 -18.8092 -18.8092 -18.6779 -18.6779 -18.6535 -18.6535 3.7137 3.7137 5.1862 5.1862 6.2709 6.2709 7.1812 7.1812 8.0575 8.0575 8.3162 8.3162 9.1814 9.1814 9.3451 9.3451 10.1901 10.1901 10.8350 10.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1695-0.0000 ( 3231 PWs) bands (ev): -40.2729 -40.2729 -40.2232 -40.2232 -19.2614 -19.2614 -19.1653 -19.1653 -18.7997 -18.7997 -18.6864 -18.6864 -18.6274 -18.6274 -18.5329 -18.5329 0.7316 0.7316 3.7556 3.7556 6.7117 6.7117 7.4779 7.4779 8.5855 8.5855 8.8266 8.8266 8.9643 8.9643 10.7584 10.7584 11.2009 11.2009 11.5411 11.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1208 0.1208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1695 0.1972 ( 3234 PWs) bands (ev): -40.2675 -40.2675 -40.2208 -40.2208 -19.2621 -19.2621 -19.1716 -19.1716 -18.7990 -18.7990 -18.7003 -18.7003 -18.6435 -18.6435 -18.5553 -18.5553 0.9168 0.9168 3.9424 3.9424 6.7843 6.7843 7.6654 7.6654 8.6419 8.6419 8.8645 8.8645 9.0961 9.0961 10.5397 10.5397 10.9522 10.9522 11.0169 11.0169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1695 0.3945 ( 3237 PWs) bands (ev): -40.2532 -40.2532 -40.2151 -40.2151 -19.2684 -19.2684 -19.1948 -19.1948 -18.8057 -18.8057 -18.7321 -18.7321 -18.6803 -18.6803 -18.5970 -18.5970 1.4662 1.4662 4.4875 4.4875 6.9857 6.9857 8.0834 8.0834 8.3585 8.3585 8.8894 8.8894 9.2227 9.2227 9.9766 9.9766 10.2922 10.2922 10.7070 10.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9714 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1695 0.5917 ( 3234 PWs) bands (ev): -40.2353 -40.2353 -40.2103 -40.2103 -19.2840 -19.2840 -19.2373 -19.2373 -18.8238 -18.8238 -18.7714 -18.7714 -18.6964 -18.6964 -18.6283 -18.6283 2.3633 2.3633 5.3438 5.3438 6.8162 6.8162 7.2805 7.2805 8.5806 8.5806 8.6064 8.6064 8.9997 8.9997 9.3590 9.3590 10.1973 10.1973 11.1670 11.1670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1695 0.7890 ( 3232 PWs) bands (ev): -40.2197 -40.2197 -40.2110 -40.2110 -19.2953 -19.2953 -19.2797 -19.2797 -18.8272 -18.8272 -18.8089 -18.8089 -18.6798 -18.6798 -18.6548 -18.6548 3.5829 3.5829 5.0769 5.0769 6.5155 6.5155 7.6505 7.6505 7.7884 7.7884 8.1060 8.1060 8.9135 8.9135 9.1521 9.1521 10.6334 10.6334 11.2481 11.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8522 0.8522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0368-0.0000 ( 3239 PWs) bands (ev): -40.2743 -40.2743 -40.2218 -40.2218 -19.2685 -19.2685 -19.1587 -19.1587 -18.8081 -18.8081 -18.6791 -18.6791 -18.6313 -18.6313 -18.5283 -18.5283 0.6877 0.6877 4.1906 4.1906 6.1558 6.1558 7.4711 7.4711 8.3983 8.3983 8.7464 8.7464 9.2768 9.2768 10.6528 10.6529 11.1787 11.1787 11.4907 11.4909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0368 0.1972 ( 3230 PWs) bands (ev): -40.2688 -40.2688 -40.2194 -40.2194 -19.2684 -19.2684 -19.1654 -19.1654 -18.8059 -18.8059 -18.6954 -18.6954 -18.6461 -18.6461 -18.5514 -18.5514 0.8720 0.8720 4.3715 4.3715 6.2921 6.2921 7.6003 7.6003 8.4668 8.4668 8.8276 8.8276 9.3005 9.3005 10.4317 10.4317 10.8872 10.8872 11.2984 11.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0368 0.3945 ( 3231 PWs) bands (ev): -40.2543 -40.2543 -40.2140 -40.2140 -19.2724 -19.2724 -19.1896 -19.1896 -18.8074 -18.8074 -18.7330 -18.7330 -18.6812 -18.6812 -18.5952 -18.5952 1.4184 1.4184 4.8980 4.8980 6.6495 6.6495 7.8818 7.8818 8.3209 8.3209 8.8026 8.8026 9.0597 9.0597 10.0607 10.0607 10.5212 10.5212 11.1434 11.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0368 0.5917 ( 3223 PWs) bands (ev): -40.2360 -40.2360 -40.2096 -40.2096 -19.2851 -19.2851 -19.2333 -19.2333 -18.8220 -18.8220 -18.7715 -18.7715 -18.7007 -18.7007 -18.6291 -18.6291 2.3097 2.3097 5.7232 5.7232 6.6709 6.6709 7.1553 7.1553 8.3329 8.3329 8.6055 8.6055 8.9741 8.9741 9.4297 9.4297 10.5992 10.5992 11.3472 11.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0627 0.0627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0368 0.7890 ( 3231 PWs) bands (ev): -40.2199 -40.2199 -40.2107 -40.2107 -19.2941 -19.2941 -19.2769 -19.2769 -18.8256 -18.8256 -18.8076 -18.8076 -18.6845 -18.6845 -18.6577 -18.6577 3.5206 3.5206 5.0107 5.0107 6.7558 6.7558 7.4927 7.4927 8.1024 8.1024 8.3461 8.3461 8.7646 8.7646 8.9965 8.9965 10.7677 10.7677 11.2071 11.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3647 0.0000 ( 3240 PWs) bands (ev): -40.2741 -40.2741 -40.2218 -40.2218 -19.2682 -19.2682 -19.1622 -19.1622 -18.8074 -18.8074 -18.6813 -18.6813 -18.6315 -18.6315 -18.5280 -18.5280 1.0821 1.0821 4.0279 4.0279 5.8335 5.8335 6.3586 6.3586 8.3433 8.3433 9.5394 9.5394 10.2672 10.2672 10.3300 10.3300 11.1565 11.1565 11.2012 11.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3647 0.1972 ( 3240 PWs) bands (ev): -40.2686 -40.2686 -40.2195 -40.2195 -19.2681 -19.2681 -19.1686 -19.1686 -18.8054 -18.8054 -18.6972 -18.6972 -18.6465 -18.6465 -18.5511 -18.5511 1.2494 1.2494 4.2165 4.2165 5.9768 5.9768 6.5517 6.5517 8.4419 8.4419 9.6487 9.6487 10.1824 10.1824 10.3592 10.3592 10.4598 10.4598 10.8883 10.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3647 0.3945 ( 3212 PWs) bands (ev): -40.2542 -40.2542 -40.2140 -40.2140 -19.2720 -19.2720 -19.1918 -19.1918 -18.8074 -18.8074 -18.7343 -18.7343 -18.6811 -18.6811 -18.5954 -18.5954 1.7483 1.7483 4.7508 4.7508 6.3876 6.3876 7.0824 7.0824 8.6346 8.6346 8.6617 8.6617 9.7616 9.7616 10.0365 10.0365 10.4273 10.4273 10.5885 10.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3647 0.5917 ( 3224 PWs) bands (ev): -40.2359 -40.2359 -40.2096 -40.2096 -19.2849 -19.2849 -19.2345 -19.2345 -18.8224 -18.8224 -18.7729 -18.7729 -18.7001 -18.7001 -18.6298 -18.6298 2.5686 2.5686 5.5033 5.5033 6.8379 6.8379 7.1344 7.1344 7.8049 7.8049 8.6019 8.6019 9.1372 9.1372 9.6020 9.6020 10.5403 10.5403 10.6236 10.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3647 0.7890 ( 3236 PWs) bands (ev): -40.2199 -40.2199 -40.2107 -40.2107 -19.2941 -19.2941 -19.2773 -19.2773 -18.8258 -18.8258 -18.8083 -18.8083 -18.6846 -18.6846 -18.6584 -18.6584 3.6895 3.6895 5.0454 5.0454 6.7575 6.7575 7.7489 7.7489 7.7705 7.7705 8.3799 8.3799 8.8002 8.8002 9.2947 9.2947 10.4771 10.4771 10.5124 10.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1584 0.0000 ( 3235 PWs) bands (ev): -40.2734 -40.2734 -40.2225 -40.2225 -19.2648 -19.2648 -19.1648 -19.1648 -18.8034 -18.8034 -18.6847 -18.6847 -18.6294 -18.6294 -18.5303 -18.5303 1.0205 1.0205 4.0451 4.0451 5.3540 5.3540 7.2157 7.2157 8.4393 8.4393 9.2901 9.2901 9.9478 9.9478 10.5289 10.5289 11.0647 11.0647 11.2322 11.2344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1584 0.1972 ( 3234 PWs) bands (ev): -40.2680 -40.2680 -40.2201 -40.2201 -19.2651 -19.2651 -19.1710 -19.1710 -18.8020 -18.8020 -18.6995 -18.6995 -18.6450 -18.6450 -18.5531 -18.5531 1.1930 1.1930 4.2237 4.2237 5.5305 5.5305 7.3658 7.3658 8.5386 8.5386 9.3643 9.3643 9.9811 9.9811 10.1998 10.1998 10.7517 10.7517 11.0666 11.0666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1584 0.3945 ( 3228 PWs) bands (ev): -40.2536 -40.2536 -40.2146 -40.2146 -19.2701 -19.2701 -19.1940 -19.1940 -18.8065 -18.8065 -18.7338 -18.7338 -18.6806 -18.6806 -18.5962 -18.5962 1.7062 1.7062 4.7362 4.7362 6.0201 6.0201 7.7647 7.7647 8.5573 8.5573 8.8347 8.8347 9.5008 9.5008 9.8516 9.8516 10.5650 10.5650 10.9783 10.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1584 0.5917 ( 3234 PWs) bands (ev): -40.2355 -40.2355 -40.2100 -40.2100 -19.2843 -19.2843 -19.2363 -19.2363 -18.8234 -18.8234 -18.7723 -18.7723 -18.6981 -18.6981 -18.6293 -18.6293 2.5481 2.5481 5.5042 5.5042 6.6786 6.6786 6.8875 6.8875 8.3977 8.3977 8.6740 8.6740 9.0844 9.0844 9.4883 9.4883 10.4349 10.4349 10.9493 10.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1584 0.7890 ( 3242 PWs) bands (ev): -40.2198 -40.2198 -40.2109 -40.2109 -19.2947 -19.2947 -19.2786 -19.2786 -18.8274 -18.8274 -18.8080 -18.8080 -18.6827 -18.6827 -18.6566 -18.6566 3.6983 3.6983 5.1090 5.1090 6.5626 6.5626 7.2288 7.2288 8.1624 8.1624 8.4753 8.4753 8.9518 8.9518 9.2807 9.2807 10.3899 10.3899 10.6771 10.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2563 0.2563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0479 0.0000 ( 3230 PWs) bands (ev): -40.2720 -40.2720 -40.2240 -40.2240 -19.2573 -19.2573 -19.1707 -19.1707 -18.7946 -18.7946 -18.6920 -18.6920 -18.6254 -18.6254 -18.5352 -18.5352 0.9358 0.9358 3.6365 3.6365 5.8890 5.8890 7.7051 7.7051 8.7230 8.7230 8.9233 8.9233 9.4712 9.4712 10.8861 10.8861 11.1146 11.1147 11.5335 11.5337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7367 0.7367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0479 0.1972 ( 3232 PWs) bands (ev): -40.2667 -40.2667 -40.2215 -40.2215 -19.2585 -19.2585 -19.1766 -19.1766 -18.7948 -18.7948 -18.7045 -18.7045 -18.6420 -18.6420 -18.5573 -18.5573 1.1152 1.1152 3.8206 3.8206 6.0371 6.0371 7.8508 7.8508 8.8039 8.8039 8.9955 8.9955 9.5567 9.5567 10.3770 10.3770 10.7883 10.7883 11.3531 11.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0479 0.3945 ( 3221 PWs) bands (ev): -40.2526 -40.2526 -40.2157 -40.2157 -19.2659 -19.2659 -19.1987 -19.1987 -18.8047 -18.8047 -18.7329 -18.7329 -18.6791 -18.6791 -18.5980 -18.5980 1.6483 1.6483 4.3562 4.3562 6.4266 6.4266 8.2487 8.2487 8.5183 8.5183 9.0698 9.0698 9.3476 9.3476 9.6414 9.6414 10.4149 10.4149 11.0435 11.0435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0479 0.5917 ( 3227 PWs) bands (ev): -40.2348 -40.2348 -40.2107 -40.2107 -19.2830 -19.2830 -19.2401 -19.2401 -18.8248 -18.8248 -18.7721 -18.7721 -18.6936 -18.6936 -18.6285 -18.6285 2.5217 2.5217 5.1958 5.1958 6.8205 6.8205 7.0006 7.0006 8.7479 8.7479 8.8270 8.8270 8.9560 8.9560 9.3929 9.3929 10.0174 10.0174 11.2687 11.2693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.2019 0.2019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0479 0.7890 ( 3239 PWs) bands (ev): -40.2195 -40.2195 -40.2111 -40.2111 -19.2958 -19.2958 -19.2813 -19.2813 -18.8289 -18.8289 -18.8092 -18.8092 -18.6779 -18.6779 -18.6535 -18.6535 3.7137 3.7137 5.1862 5.1862 6.2709 6.2709 7.1812 7.1812 8.0575 8.0575 8.3161 8.3161 9.1814 9.1814 9.3451 9.3451 10.1901 10.1901 10.8350 10.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9836 0.0000 ( 3236 PWs) bands (ev): -40.2713 -40.2713 -40.2248 -40.2248 -19.2530 -19.2530 -19.1742 -19.1742 -18.7897 -18.7897 -18.6959 -18.6959 -18.6235 -18.6235 -18.5378 -18.5378 0.9098 0.9098 3.3909 3.3909 6.7103 6.7103 7.2301 7.2301 8.9109 8.9109 8.9335 8.9335 9.2119 9.2119 11.0844 11.0845 11.2081 11.2081 11.4906 11.4906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8743 0.8743 0.5689 0.5689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9836 0.1972 ( 3238 PWs) bands (ev): -40.2660 -40.2660 -40.2222 -40.2222 -19.2547 -19.2547 -19.1798 -19.1798 -18.7910 -18.7910 -18.7072 -18.7072 -18.6405 -18.6405 -18.5594 -18.5594 1.0915 1.0915 3.5794 3.5794 6.7817 6.7817 7.4315 7.4315 8.9650 8.9650 9.0241 9.0241 9.3249 9.3249 10.7380 10.7381 10.8710 10.8710 10.9970 10.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1158 0.1158 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9836 0.3945 ( 3216 PWs) bands (ev): -40.2520 -40.2520 -40.2163 -40.2163 -19.2634 -19.2634 -19.2013 -19.2013 -18.8037 -18.8037 -18.7327 -18.7327 -18.6781 -18.6781 -18.5990 -18.5990 1.6315 1.6315 4.1286 4.1286 6.9820 6.9820 7.9519 7.9519 8.5095 8.5095 9.2984 9.2984 9.4328 9.4328 9.7788 9.7788 10.1179 10.1179 10.9369 10.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9836 0.5917 ( 3236 PWs) bands (ev): -40.2345 -40.2345 -40.2111 -40.2111 -19.2822 -19.2822 -19.2421 -19.2421 -18.8253 -18.8253 -18.7724 -18.7724 -18.6911 -18.6911 -18.6283 -18.6283 2.5156 2.5156 4.9891 4.9891 6.9643 6.9643 7.2848 7.2848 8.4599 8.4599 8.8810 8.8810 8.9185 8.9185 9.6529 9.6529 9.7598 9.7598 10.9614 10.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.7994 0.7994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9836 0.7890 ( 3240 PWs) bands (ev): -40.2194 -40.2194 -40.2113 -40.2113 -19.2963 -19.2963 -19.2828 -19.2828 -18.8289 -18.8289 -18.8105 -18.8105 -18.6751 -18.6751 -18.6523 -18.6523 3.7204 3.7204 5.1806 5.1806 6.2068 6.2068 7.4620 7.4620 7.6867 7.6867 8.2198 8.2198 9.1020 9.1020 9.3648 9.3648 10.3808 10.3808 11.0656 11.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9373 ev ! total energy = -205.87720722 Ry Harris-Foulkes estimate = -205.87720722 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.25890713 Ry hartree contribution = 50.97776987 Ry xc contribution = -40.27665943 Ry ewald contribution = -129.31917243 Ry smearing contrib. (-TS) = -0.00023809 Ry convergence has been achieved in 8 iterations Writing output data file ScAl.save init_run : 2.69s CPU 2.81s WALL ( 1 calls) electrons : 75.46s CPU 77.01s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.47s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 64.49s CPU 65.87s WALL ( 9 calls) sum_band : 10.22s CPU 10.34s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.70s CPU 0.74s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.15s WALL ( 1900 calls) cegterg : 61.11s CPU 62.09s WALL ( 900 calls) Called by sum_band: sum_band:bec : 3.58s CPU 3.64s WALL ( 900 calls) addusdens : 0.50s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 35.08s CPU 35.83s WALL ( 5319 calls) s_psi : 2.60s CPU 2.54s WALL ( 5319 calls) g_psi : 0.06s CPU 0.09s WALL ( 4319 calls) cdiaghg : 20.48s CPU 20.85s WALL ( 5119 calls) cegterg:over : 1.57s CPU 1.60s WALL ( 4319 calls) cegterg:upda : 1.55s CPU 1.51s WALL ( 4319 calls) cegterg:last : 0.50s CPU 0.47s WALL ( 954 calls) cdiaghg:chol : 1.10s CPU 1.19s WALL ( 5119 calls) cdiaghg:inve : 0.59s CPU 0.59s WALL ( 5119 calls) cdiaghg:para : 1.18s CPU 1.22s WALL ( 10238 calls) Called by h_psi: h_psi:vloc : 29.33s CPU 30.02s WALL ( 5319 calls) h_psi:vnl : 5.68s CPU 5.72s WALL ( 5319 calls) add_vuspsi : 3.23s CPU 3.02s WALL ( 5319 calls) General routines calbec : 3.11s CPU 3.35s WALL ( 6219 calls) fft : 0.11s CPU 0.10s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 30.54s CPU 31.09s WALL ( 486656 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 12.93s CPU 13.31s WALL ( 487001 calls) PWSCF : 1m22.63s CPU 1m28.85s WALL This run was terminated on: 19:41:14 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=