Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 42 42 13 891 891 155 Max 44 44 14 893 893 158 Sum 1545 1545 475 32127 32127 5655 bravais-lattice index = 14 lattice parameter (alat) = 14.2449 a.u. unit-cell volume = 673.0165 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 14.244903 celldm(2)= 1.000000 celldm(3)= 0.486861 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.878232 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.878232 0.478236 0.000000 ) a(3) = ( 0.000000 0.000000 0.486861 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.836400 -0.000000 ) b(2) = ( 0.000000 2.091020 -0.000000 ) b(3) = ( 0.000000 0.000000 2.053972 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.2434307 ) 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 ) ( 0.2434307 ) 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 = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2934246), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.5868492), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.8802738), wk = 0.0058309 k( 5) = ( 0.0000000 0.2987171 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.2987171 0.2934246), wk = 0.0116618 k( 7) = ( 0.0000000 0.2987171 0.5868492), wk = 0.0116618 k( 8) = ( 0.0000000 0.2987171 0.8802738), wk = 0.0116618 k( 9) = ( 0.0000000 0.5974342 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.5974342 0.2934246), wk = 0.0116618 k( 11) = ( 0.0000000 0.5974342 0.5868492), wk = 0.0116618 k( 12) = ( 0.0000000 0.5974342 0.8802738), wk = 0.0116618 k( 13) = ( 0.0000000 0.8961513 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.8961513 0.2934246), wk = 0.0116618 k( 15) = ( 0.0000000 0.8961513 0.5868492), wk = 0.0116618 k( 16) = ( 0.0000000 0.8961513 0.8802738), wk = 0.0116618 k( 17) = ( 0.1428571 0.2623428 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.2623428 0.2934246), wk = 0.0116618 k( 19) = ( 0.1428571 0.2623428 0.5868492), wk = 0.0116618 k( 20) = ( 0.1428571 0.2623428 0.8802738), wk = 0.0116618 k( 21) = ( 0.1428571 0.5610599 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.5610599 0.2934246), wk = 0.0116618 k( 23) = ( 0.1428571 0.5610599 0.5868492), wk = 0.0116618 k( 24) = ( 0.1428571 0.5610599 0.8802738), wk = 0.0116618 k( 25) = ( 0.1428571 0.8597770 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.8597770 0.2934246), wk = 0.0116618 k( 27) = ( 0.1428571 0.8597770 0.5868492), wk = 0.0116618 k( 28) = ( 0.1428571 0.8597770 0.8802738), wk = 0.0116618 k( 29) = ( 0.1428571 1.1584941 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 1.1584941 0.2934246), wk = 0.0116618 k( 31) = ( 0.1428571 1.1584941 0.5868492), wk = 0.0116618 k( 32) = ( 0.1428571 1.1584941 0.8802738), wk = 0.0116618 k( 33) = ( 0.1428571 -0.6338085 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.6338085 0.2934246), wk = 0.0116618 k( 35) = ( 0.1428571 -0.6338085 0.5868492), wk = 0.0116618 k( 36) = ( 0.1428571 -0.6338085 0.8802738), wk = 0.0116618 k( 37) = ( 0.1428571 -0.3350914 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.3350914 0.2934246), wk = 0.0116618 k( 39) = ( 0.1428571 -0.3350914 0.5868492), wk = 0.0116618 k( 40) = ( 0.1428571 -0.3350914 0.8802738), wk = 0.0116618 k( 41) = ( 0.1428571 -0.0363743 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0363743 0.2934246), wk = 0.0116618 k( 43) = ( 0.1428571 -0.0363743 0.5868492), wk = 0.0116618 k( 44) = ( 0.1428571 -0.0363743 0.8802738), wk = 0.0116618 k( 45) = ( 0.2857143 0.5246856 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.5246856 0.2934246), wk = 0.0116618 k( 47) = ( 0.2857143 0.5246856 0.5868492), wk = 0.0116618 k( 48) = ( 0.2857143 0.5246856 0.8802738), wk = 0.0116618 k( 49) = ( 0.2857143 0.8234027 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.8234027 0.2934246), wk = 0.0116618 k( 51) = ( 0.2857143 0.8234027 0.5868492), wk = 0.0116618 k( 52) = ( 0.2857143 0.8234027 0.8802738), wk = 0.0116618 k( 53) = ( 0.2857143 1.1221198 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 1.1221198 0.2934246), wk = 0.0116618 k( 55) = ( 0.2857143 1.1221198 0.5868492), wk = 0.0116618 k( 56) = ( 0.2857143 1.1221198 0.8802738), wk = 0.0116618 k( 57) = ( 0.2857143 1.4208369 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 1.4208369 0.2934246), wk = 0.0116618 k( 59) = ( 0.2857143 1.4208369 0.5868492), wk = 0.0116618 k( 60) = ( 0.2857143 1.4208369 0.8802738), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3714657 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3714657 0.2934246), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3714657 0.5868492), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3714657 0.8802738), wk = 0.0116618 k( 65) = ( 0.2857143 -0.0727486 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.0727486 0.2934246), wk = 0.0116618 k( 67) = ( 0.2857143 -0.0727486 0.5868492), wk = 0.0116618 k( 68) = ( 0.2857143 -0.0727486 0.8802738), wk = 0.0116618 k( 69) = ( 0.2857143 0.2259685 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.2259685 0.2934246), wk = 0.0116618 k( 71) = ( 0.2857143 0.2259685 0.5868492), wk = 0.0116618 k( 72) = ( 0.2857143 0.2259685 0.8802738), wk = 0.0116618 k( 73) = ( 0.4285714 0.7870284 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.7870284 0.2934246), wk = 0.0116618 k( 75) = ( 0.4285714 0.7870284 0.5868492), wk = 0.0116618 k( 76) = ( 0.4285714 0.7870284 0.8802738), wk = 0.0116618 k( 77) = ( 0.4285714 1.0857455 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 1.0857455 0.2934246), wk = 0.0116618 k( 79) = ( 0.4285714 1.0857455 0.5868492), wk = 0.0116618 k( 80) = ( 0.4285714 1.0857455 0.8802738), wk = 0.0116618 k( 81) = ( 0.4285714 1.3844626 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 1.3844626 0.2934246), wk = 0.0116618 k( 83) = ( 0.4285714 1.3844626 0.5868492), wk = 0.0116618 k( 84) = ( 0.4285714 1.3844626 0.8802738), wk = 0.0116618 k( 85) = ( 0.4285714 1.6831797 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.6831797 0.2934246), wk = 0.0116618 k( 87) = ( 0.4285714 1.6831797 0.5868492), wk = 0.0116618 k( 88) = ( 0.4285714 1.6831797 0.8802738), wk = 0.0116618 k( 89) = ( 0.4285714 -0.1091229 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1091229 0.2934246), wk = 0.0116618 k( 91) = ( 0.4285714 -0.1091229 0.5868492), wk = 0.0116618 k( 92) = ( 0.4285714 -0.1091229 0.8802738), wk = 0.0116618 k( 93) = ( 0.4285714 0.1895942 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.1895942 0.2934246), wk = 0.0116618 k( 95) = ( 0.4285714 0.1895942 0.5868492), wk = 0.0116618 k( 96) = ( 0.4285714 0.1895942 0.8802738), wk = 0.0116618 k( 97) = ( 0.4285714 0.4883113 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.4883113 0.2934246), wk = 0.0116618 k( 99) = ( 0.4285714 0.4883113 0.5868492), wk = 0.0116618 k( 100) = ( 0.4285714 0.4883113 0.8802738), wk = 0.0116618 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0116618 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 17) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0116618 k( 19) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0116618 k( 20) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0116618 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0116618 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0116618 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0116618 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0116618 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0116618 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0116618 k( 41) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0116618 k( 45) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0116618 k( 47) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0116618 k( 48) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0116618 k( 49) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0116618 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0116618 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0116618 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0116618 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0116618 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0116618 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0116618 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0116618 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0116618 k( 61) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0116618 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0116618 k( 65) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0116618 k( 69) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0116618 k( 73) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0116618 k( 75) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0116618 k( 76) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0116618 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0116618 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0116618 k( 81) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0116618 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0116618 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0116618 k( 85) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0116618 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0116618 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0116618 k( 89) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0116618 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0116618 k( 93) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0116618 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0116618 k( 97) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0116618 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0116618 k( 100) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0116618 Dense grid: 32127 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 226, 32) NL pseudopotentials 0.29 Mb ( 113, 168) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 892) G-vector shells 0.00 Mb ( 454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 226, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.16 Mb ( 168, 2, 32) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 23.99347, renormalised to 24.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 35.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.0 secs total energy = -65.02818521 Ry Harris-Foulkes estimate = -65.21793611 Ry estimated scf accuracy < 0.25791599 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.7 total cpu time spent up to now is 26.6 secs total energy = -64.80662058 Ry Harris-Foulkes estimate = -65.53023627 Ry estimated scf accuracy < 2.73134051 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.2 total cpu time spent up to now is 37.5 secs total energy = -65.16832540 Ry Harris-Foulkes estimate = -65.18996863 Ry estimated scf accuracy < 0.08892885 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 1.9 total cpu time spent up to now is 44.2 secs total energy = -65.17579765 Ry Harris-Foulkes estimate = -65.17778461 Ry estimated scf accuracy < 0.00607895 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 5.5 total cpu time spent up to now is 56.5 secs total energy = -65.17949513 Ry Harris-Foulkes estimate = -65.18069112 Ry estimated scf accuracy < 0.00934314 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 62.7 secs total energy = -65.17912048 Ry Harris-Foulkes estimate = -65.17972545 Ry estimated scf accuracy < 0.00334894 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.8 total cpu time spent up to now is 69.2 secs total energy = -65.17928149 Ry Harris-Foulkes estimate = -65.17936933 Ry estimated scf accuracy < 0.00032055 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.34E-06, avg # of iterations = 5.6 total cpu time spent up to now is 81.2 secs total energy = -65.17946976 Ry Harris-Foulkes estimate = -65.17950108 Ry estimated scf accuracy < 0.00022830 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-07, avg # of iterations = 1.1 total cpu time spent up to now is 87.4 secs total energy = -65.17944386 Ry Harris-Foulkes estimate = -65.17947464 Ry estimated scf accuracy < 0.00009870 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-07, avg # of iterations = 2.9 total cpu time spent up to now is 95.3 secs total energy = -65.17946292 Ry Harris-Foulkes estimate = -65.17946593 Ry estimated scf accuracy < 0.00000969 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 2.6 total cpu time spent up to now is 103.0 secs total energy = -65.17946478 Ry Harris-Foulkes estimate = -65.17946486 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 5.2 total cpu time spent up to now is 115.4 secs total energy = -65.17946493 Ry Harris-Foulkes estimate = -65.17946535 Ry estimated scf accuracy < 0.00000169 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 4.0 total cpu time spent up to now is 125.5 secs total energy = -65.17946508 Ry Harris-Foulkes estimate = -65.17946508 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.2 total cpu time spent up to now is 132.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3999 PWs) bands (ev): -4.5897 -4.5897 -0.4426 -0.4426 3.2826 3.2826 4.5068 4.5068 4.6871 4.6871 5.1831 5.1831 7.0469 7.0469 7.5238 7.5238 8.2972 8.2972 8.6431 8.6431 8.8238 8.8238 9.0816 9.0816 10.9678 10.9678 11.1916 11.1916 11.2998 11.2998 11.5581 11.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2934 ( 3985 PWs) bands (ev): -4.3773 -4.3773 -0.2993 -0.2993 2.9992 2.9992 3.5270 3.5270 4.6529 4.6529 6.3242 6.3242 6.3878 6.3878 7.6751 7.6751 8.2969 8.2969 8.5129 8.5129 9.0055 9.0055 9.7280 9.7280 10.1849 10.1849 10.4920 10.4920 10.8754 10.8754 11.9306 11.9306 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5868 ( 4008 PWs) bands (ev): -3.7502 -3.7502 -0.2931 -0.2931 1.6534 1.6534 4.1678 4.1678 4.9851 4.9851 5.0713 5.0713 7.1119 7.1119 7.4019 7.4019 7.6229 7.6229 8.5757 8.5757 9.5615 9.5615 9.6533 9.6533 9.9050 9.9050 10.0086 10.0086 10.8504 10.8504 12.0011 12.0011 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8803 ( 4014 PWs) bands (ev): -2.7400 -2.7400 -1.4326 -1.4326 2.0860 2.0860 3.3185 3.3185 5.3985 5.3985 5.7036 5.7036 6.4874 6.4874 6.6389 6.6389 7.7741 7.7741 8.1956 8.1956 9.3436 9.3436 9.5729 9.5729 9.7237 9.7237 10.3023 10.3023 11.9647 11.9647 12.2360 12.2360 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 k = 0.0000 0.2987-0.0000 ( 4001 PWs) bands (ev): -4.3826 -4.3826 -0.3247 -0.3247 2.8868 2.8868 3.5370 3.5370 4.8303 4.8303 6.2760 6.2760 6.3859 6.3859 7.6564 7.6564 8.4154 8.4154 8.8439 8.8439 9.0406 9.0406 9.5285 9.5285 10.3154 10.3154 10.6142 10.6142 10.8120 10.8120 11.0527 11.0527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2987 0.2934 ( 4005 PWs) bands (ev): -4.1721 -4.1721 -0.1826 -0.1826 2.6759 2.6759 3.7076 3.7076 3.8258 3.8258 6.1634 6.1634 7.1117 7.1117 7.4708 7.4708 7.7544 7.7544 8.7304 8.7304 9.1729 9.1729 9.7044 9.7044 10.0819 10.0819 10.8681 10.8681 11.2258 11.2258 11.9143 11.9143 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 0.8446 0.8446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2987 0.5868 ( 4014 PWs) bands (ev): -3.5503 -3.5503 -0.1439 -0.1439 1.6427 1.6427 3.9445 3.9445 4.1906 4.1906 5.1158 5.1158 6.3802 6.3802 7.2388 7.2388 8.3127 8.3127 8.4000 8.4000 9.1639 9.1639 9.8934 9.8934 10.2870 10.2870 11.0023 11.0023 11.4102 11.4102 11.6041 11.6041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2987 0.8803 ( 4026 PWs) bands (ev): -2.5483 -2.5483 -1.2522 -1.2522 2.0448 2.0448 3.2314 3.2314 4.6697 4.6697 5.2445 5.2445 5.8333 5.8333 6.4738 6.4738 8.4122 8.4122 8.5403 8.5403 9.1333 9.1333 9.3291 9.3291 10.5982 10.5982 10.7249 10.7249 12.3247 12.3248 12.3691 12.3692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5974-0.0000 ( 4028 PWs) bands (ev): -3.7717 -3.7717 -0.3937 -0.3937 1.6166 1.6166 4.1295 4.1295 4.9719 4.9719 5.2405 5.2405 7.1927 7.1927 7.5351 7.5351 7.7981 7.7981 9.2213 9.2213 9.5218 9.5218 9.5381 9.5381 10.0592 10.0592 10.1389 10.1389 10.3656 10.3656 11.0050 11.0050 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 0.9663 0.9663 0.0760 0.0760 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5974 0.2934 ( 4015 PWs) bands (ev): -3.5665 -3.5665 -0.2307 -0.2307 1.6430 1.6430 4.0098 4.0098 4.1613 4.1613 5.1429 5.1429 6.4229 6.4229 7.3771 7.3771 8.2136 8.2136 8.6906 8.6906 9.3153 9.3153 9.8923 9.8923 10.5351 10.5351 10.8524 10.8524 11.2645 11.2645 11.3503 11.3503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5974 0.5868 ( 4017 PWs) bands (ev): -2.9599 -2.9599 0.1043 0.1043 1.1740 1.1740 3.3499 3.3499 3.7386 3.7386 5.2150 5.2150 5.5020 5.5020 6.6060 6.6060 7.9597 7.9597 8.9696 8.9696 9.5223 9.5223 10.1672 10.1672 10.4610 10.4610 11.4328 11.4328 12.1128 12.1128 12.4378 12.4378 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 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5974 0.8803 ( 4020 PWs) bands (ev): -1.9819 -1.9819 -0.7226 -0.7226 1.4449 1.4449 2.5536 2.5536 3.9318 3.9318 4.7456 4.7456 5.5185 5.5185 5.9190 5.9190 8.3463 8.3463 9.1519 9.1519 9.5377 9.5377 9.7748 9.7748 10.8664 10.8664 11.2322 11.2322 12.5052 12.5052 12.7279 12.7279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8962-0.0000 ( 4034 PWs) bands (ev): -2.7896 -2.7896 -1.5209 -1.5209 2.0310 2.0310 3.2095 3.2095 5.5087 5.5087 5.8623 5.8623 6.6377 6.6377 6.9106 6.9106 7.8634 7.8634 8.8208 8.8208 9.2868 9.2868 9.5295 9.5295 9.5981 9.5981 10.1913 10.1913 10.9052 10.9052 12.2659 12.2659 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8962 0.2934 ( 4027 PWs) bands (ev): -2.5926 -2.5926 -1.3350 -1.3350 2.0331 2.0331 3.1667 3.1667 4.7573 4.7573 5.3770 5.3770 5.8267 5.8267 6.6668 6.6668 8.3366 8.3366 8.7683 8.7683 9.1058 9.1058 9.8601 9.8601 10.6593 10.6593 10.8416 10.8416 11.2122 11.2122 12.1953 12.1953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8962 0.5868 ( 4025 PWs) bands (ev): -2.0098 -2.0098 -0.7883 -0.7883 1.5099 1.5099 2.5772 2.5772 3.9120 3.9120 4.7214 4.7214 5.5068 5.5068 5.9850 5.9850 8.4447 8.4447 9.1059 9.1059 9.4484 9.4484 10.4968 10.4968 10.7292 10.7292 11.3792 11.3792 12.1575 12.1575 12.2592 12.2592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8962 0.8803 ( 4012 PWs) bands (ev): -1.0724 -1.0724 -0.0694 -0.0694 0.4041 0.4041 1.3464 1.3464 4.2207 4.2207 4.7243 4.7243 5.0362 5.0362 5.3158 5.3158 9.0070 9.0070 9.5768 9.5768 10.0061 10.0061 10.2785 10.2785 11.1318 11.1318 11.2688 11.2688 12.1360 12.1360 12.2172 12.2172 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2623-0.0000 ( 4001 PWs) bands (ev): -4.3826 -4.3826 -0.3247 -0.3247 2.8868 2.8868 3.5370 3.5370 4.8303 4.8303 6.2760 6.2760 6.3859 6.3859 7.6564 7.6564 8.4154 8.4154 8.8439 8.8439 9.0406 9.0406 9.5285 9.5285 10.3154 10.3154 10.6142 10.6142 10.8120 10.8120 11.0527 11.0527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2623 0.2934 ( 4005 PWs) bands (ev): -4.1721 -4.1721 -0.1826 -0.1826 2.6759 2.6759 3.7076 3.7076 3.8258 3.8258 6.1634 6.1634 7.1117 7.1117 7.4708 7.4708 7.7544 7.7544 8.7304 8.7304 9.1729 9.1729 9.7044 9.7044 10.0819 10.0819 10.8681 10.8681 11.2258 11.2258 11.9143 11.9143 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 0.8446 0.8446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2623 0.5868 ( 4014 PWs) bands (ev): -3.5503 -3.5503 -0.1439 -0.1439 1.6427 1.6427 3.9445 3.9445 4.1906 4.1906 5.1158 5.1158 6.3802 6.3802 7.2388 7.2388 8.3127 8.3127 8.4000 8.4000 9.1639 9.1639 9.8934 9.8934 10.2870 10.2870 11.0023 11.0023 11.4102 11.4102 11.6041 11.6041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2623 0.8803 ( 4026 PWs) bands (ev): -2.5483 -2.5483 -1.2522 -1.2522 2.0448 2.0448 3.2314 3.2314 4.6697 4.6697 5.2445 5.2445 5.8333 5.8333 6.4738 6.4738 8.4122 8.4122 8.5403 8.5403 9.1333 9.1333 9.3291 9.3291 10.5982 10.5982 10.7249 10.7249 12.3247 12.3247 12.3692 12.3692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5611-0.0000 ( 4024 PWs) bands (ev): -3.7751 -3.7751 -0.3885 -0.3885 1.6459 1.6459 4.0662 4.0662 4.9387 4.9387 5.2357 5.2357 7.2060 7.2060 7.5505 7.5505 8.1947 8.1947 8.7774 8.7774 9.4827 9.4827 9.7253 9.7253 10.0350 10.0350 10.2068 10.2068 10.3629 10.3629 10.7759 10.7759 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 0.9942 0.9942 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5611 0.2934 ( 4001 PWs) bands (ev): -3.5696 -3.5696 -0.2256 -0.2256 1.6613 1.6613 4.0503 4.0503 4.0873 4.0873 5.1090 5.1090 6.4270 6.4270 7.6069 7.6069 8.2222 8.2222 8.4484 8.4484 9.4147 9.4147 9.7004 9.7004 10.6358 10.6358 10.8567 10.8567 11.2430 11.2430 11.3377 11.3377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5611 0.5868 ( 4020 PWs) bands (ev): -2.9620 -2.9620 0.1079 0.1079 1.1734 1.1734 3.3880 3.3880 3.7133 3.7133 5.2162 5.2162 5.4756 5.4756 6.7038 6.7038 7.7877 7.7877 8.9301 8.9301 9.6730 9.6730 10.1213 10.1213 10.3592 10.3592 11.4080 11.4080 12.2834 12.2834 12.4909 12.4909 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 0.2302 0.2302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5611 0.8803 ( 4024 PWs) bands (ev): -1.9829 -1.9829 -0.7229 -0.7229 1.4472 1.4472 2.5535 2.5535 3.9472 3.9472 4.7474 4.7474 5.5101 5.5101 5.9494 5.9494 8.2102 8.2102 9.0641 9.0641 9.6414 9.6414 9.8428 9.8428 10.7462 10.7462 11.1472 11.1472 12.6609 12.6609 12.8168 12.8169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8598-0.0000 ( 4021 PWs) bands (ev): -2.7938 -2.7938 -1.5193 -1.5193 2.0797 2.0797 3.1750 3.1750 5.3670 5.3670 5.8485 5.8485 6.6611 6.6611 7.0590 7.0590 8.1265 8.1265 8.6019 8.6019 9.1983 9.1983 9.6649 9.6649 9.6963 9.6963 9.9219 9.9219 10.8351 10.8351 12.2675 12.2675 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 k = 0.1429 0.8598 0.2934 ( 4028 PWs) bands (ev): -2.5961 -2.5961 -1.3339 -1.3339 2.0688 2.0688 3.1389 3.1389 4.7749 4.7749 5.2834 5.2834 5.8162 5.8162 6.8010 6.8010 8.5021 8.5021 8.7291 8.7291 8.8968 8.8968 9.7396 9.7396 10.7320 10.7320 10.8294 10.8294 11.2567 11.2567 12.1184 12.1184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8598 0.5868 ( 4014 PWs) bands (ev): -2.0117 -2.0117 -0.7883 -0.7883 1.5174 1.5174 2.5644 2.5644 3.9468 3.9468 4.7106 4.7106 5.4741 5.4741 6.0582 6.0582 8.2158 8.2158 9.1328 9.1328 9.5766 9.5766 10.5327 10.5327 10.6652 10.6652 11.1919 11.1919 12.2997 12.2997 12.4075 12.4075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8598 0.8803 ( 4016 PWs) bands (ev): -1.0724 -1.0724 -0.0696 -0.0696 0.4039 0.4039 1.3416 1.3416 4.2371 4.2371 4.7263 4.7263 5.0309 5.0309 5.3569 5.3569 8.7400 8.7400 9.5077 9.5077 10.2665 10.2665 10.4139 10.4139 10.9317 10.9317 11.0359 11.0359 12.3616 12.3616 12.4238 12.4238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1585-0.0000 ( 4031 PWs) bands (ev): -2.7844 -2.7844 -1.5229 -1.5229 1.9731 1.9731 3.2543 3.2543 5.7391 5.7391 5.8802 5.8802 6.5857 6.5857 6.6096 6.6096 7.8567 7.8567 8.9123 8.9123 9.3390 9.3390 9.4055 9.4055 9.4916 9.4916 10.4793 10.4793 10.9227 10.9227 12.2458 12.2459 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 k = 0.1429 1.1585 0.2934 ( 4030 PWs) bands (ev): -2.5882 -2.5882 -1.3364 -1.3364 1.9899 1.9899 3.2023 3.2023 4.7395 4.7395 5.4922 5.4922 5.8905 5.8905 6.4111 6.4111 8.3673 8.3673 8.8485 8.8485 9.1428 9.1428 9.9434 9.9434 10.5667 10.5667 10.9307 10.9307 11.1009 11.1009 12.3065 12.3065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1585 0.5868 ( 4029 PWs) bands (ev): -2.0075 -2.0075 -0.7882 -0.7882 1.5007 1.5007 2.5929 2.5929 3.8706 3.8706 4.7338 4.7338 5.5815 5.5815 5.8613 5.8613 8.7736 8.7736 9.1233 9.1233 9.2809 9.2809 10.5655 10.5655 10.6861 10.6861 11.2635 11.2635 12.1714 12.1714 12.3277 12.3277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1585 0.8803 ( 4027 PWs) bands (ev): -1.0724 -1.0724 -0.0691 -0.0691 0.4043 0.4043 1.3525 1.3525 4.1998 4.1998 4.7219 4.7219 5.0449 5.0449 5.2664 5.2664 9.4332 9.4332 9.6613 9.6613 9.8111 9.8111 10.3178 10.3178 10.9043 10.9043 11.1730 11.1730 12.1758 12.1758 12.2135 12.2135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6338 0.0000 ( 4031 PWs) bands (ev): -3.7639 -3.7639 -0.4055 -0.4055 1.5547 1.5547 4.2719 4.2719 5.0633 5.0633 5.2514 5.2514 6.9771 6.9771 7.5010 7.5010 7.5291 7.5291 9.2385 9.2385 9.6354 9.6354 9.7974 9.7974 9.9979 9.9979 10.0803 10.0803 10.3792 10.3792 11.3235 11.3236 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 0.9996 0.9996 0.8590 0.8590 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6338 0.2934 ( 4015 PWs) bands (ev): -3.5596 -3.5596 -0.2421 -0.2421 1.6035 1.6035 3.9783 3.9783 4.2712 4.2712 5.2273 5.2273 6.4150 6.4150 6.9793 6.9793 8.3055 8.3055 9.0176 9.0176 9.2509 9.2509 10.0948 10.0948 10.3257 10.3257 10.8625 10.8625 11.2487 11.2487 11.4345 11.4345 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 0.6780 0.6780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6338 0.5868 ( 4026 PWs) bands (ev): -2.9552 -2.9552 0.0960 0.0960 1.1753 1.1753 3.2802 3.2802 3.7799 3.7799 5.2112 5.2112 5.5719 5.5719 6.4245 6.4245 8.3328 8.3328 9.0132 9.0132 9.3954 9.3954 10.0609 10.0609 10.7570 10.7570 11.3699 11.3699 11.8722 11.8722 12.3094 12.3094 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 0.9621 0.9621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6338 0.8803 ( 4024 PWs) bands (ev): -1.9796 -1.9796 -0.7219 -0.7219 1.4396 1.4396 2.5541 2.5541 3.8979 3.8979 4.7413 4.7413 5.5372 5.5372 5.8587 5.8587 8.6776 8.6776 9.3297 9.3297 9.4110 9.4110 9.6673 9.6673 11.0166 11.0166 11.2784 11.2784 12.2742 12.2742 12.5168 12.5168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3351 0.0000 ( 4006 PWs) bands (ev): -4.3749 -4.3749 -0.3651 -0.3651 2.8604 2.8604 3.6893 3.6893 4.8372 4.8372 6.2794 6.2794 6.3728 6.3728 7.2601 7.2601 8.3938 8.3938 8.7654 8.7654 9.0797 9.0797 10.0404 10.0404 10.2660 10.2660 10.6039 10.6039 10.7260 10.7260 11.3358 11.3358 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 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3351 0.2934 ( 4008 PWs) bands (ev): -4.1652 -4.1652 -0.2175 -0.2175 2.6772 2.6772 3.6658 3.6658 3.9663 3.9663 6.1597 6.1597 7.0500 7.0500 7.3504 7.3504 7.5707 7.5707 8.9017 8.9017 9.3875 9.3875 9.7538 9.7538 10.1316 10.1316 10.7032 10.7032 11.2654 11.2654 11.9453 11.9453 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 0.1232 0.1232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3351 0.5868 ( 4016 PWs) bands (ev): -3.5453 -3.5453 -0.1535 -0.1535 1.6137 1.6137 3.8995 3.8995 4.2765 4.2765 5.1720 5.1720 6.3726 6.3726 7.0576 7.0576 8.3164 8.3164 8.6784 8.6784 9.1862 9.1862 9.8020 9.8020 10.3253 10.3253 11.0529 11.0529 11.3872 11.3872 11.5924 11.5924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3351 0.8803 ( 4019 PWs) bands (ev): -2.5455 -2.5455 -1.2505 -1.2505 2.0086 2.0086 3.2024 3.2024 4.6698 4.6698 5.3397 5.3397 5.8587 5.8587 6.4769 6.4769 8.4155 8.4155 8.7106 8.7106 9.0351 9.0351 9.2541 9.2541 10.5864 10.5864 10.8236 10.8236 12.1136 12.1136 12.4778 12.4798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0364 0.0000 ( 4015 PWs) bands (ev): -4.5851 -4.5851 -0.4700 -0.4700 3.3624 3.3624 4.5068 4.5068 4.6908 4.6908 5.1819 5.1819 7.0451 7.0451 7.2218 7.2218 8.2461 8.2461 8.6383 8.6383 8.8073 8.8073 9.5178 9.5178 10.9355 10.9355 11.2163 11.2163 11.2941 11.2941 11.6083 11.6083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0364 0.2934 ( 3999 PWs) bands (ev): -4.3732 -4.3732 -0.3224 -0.3224 2.9851 2.9851 3.6133 3.6133 4.6540 4.6540 6.2721 6.2721 6.3820 6.3820 7.5014 7.5014 8.2852 8.2852 8.5442 8.5442 9.1192 9.1192 9.8858 9.8858 10.2003 10.2003 10.5086 10.5086 10.8335 10.8335 11.6662 11.6662 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0364 0.5868 ( 4001 PWs) bands (ev): -3.7472 -3.7472 -0.2984 -0.2984 1.6262 1.6262 4.2225 4.2225 5.0023 5.0023 5.0752 5.0752 7.0348 7.0348 7.3995 7.3995 7.5940 7.5940 8.6966 8.6966 9.5668 9.5668 9.5935 9.5935 9.9639 9.9639 10.0073 10.0073 10.8871 10.8871 11.7559 11.7559 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0364 0.8803 ( 4020 PWs) bands (ev): -2.7383 -2.7383 -1.4316 -1.4316 2.0586 2.0586 3.2967 3.2967 5.4806 5.4806 5.7106 5.7106 6.4936 6.4936 6.6798 6.6798 7.8010 7.8010 8.2206 8.2206 9.2828 9.2828 9.5391 9.5391 9.6524 9.6524 10.2674 10.2674 11.8738 11.8738 12.2902 12.2903 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 k = 0.2857 0.5247-0.0000 ( 4028 PWs) bands (ev): -3.7717 -3.7717 -0.3937 -0.3937 1.6166 1.6166 4.1295 4.1295 4.9719 4.9719 5.2405 5.2405 7.1927 7.1927 7.5351 7.5351 7.7981 7.7981 9.2213 9.2213 9.5218 9.5218 9.5381 9.5381 10.0592 10.0592 10.1389 10.1389 10.3656 10.3656 11.0050 11.0050 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 0.9663 0.9663 0.0760 0.0760 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5247 0.2934 ( 4015 PWs) bands (ev): -3.5665 -3.5665 -0.2307 -0.2307 1.6430 1.6430 4.0098 4.0098 4.1613 4.1613 5.1429 5.1429 6.4229 6.4229 7.3771 7.3771 8.2136 8.2136 8.6906 8.6906 9.3153 9.3153 9.8923 9.8923 10.5351 10.5351 10.8524 10.8524 11.2645 11.2645 11.3503 11.3503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5247 0.5868 ( 4017 PWs) bands (ev): -2.9599 -2.9599 0.1043 0.1043 1.1740 1.1740 3.3499 3.3499 3.7386 3.7386 5.2150 5.2150 5.5020 5.5020 6.6060 6.6060 7.9597 7.9597 8.9696 8.9696 9.5223 9.5223 10.1672 10.1672 10.4610 10.4610 11.4328 11.4328 12.1128 12.1128 12.4378 12.4378 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 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5247 0.8803 ( 4020 PWs) bands (ev): -1.9819 -1.9819 -0.7226 -0.7226 1.4449 1.4449 2.5536 2.5536 3.9318 3.9318 4.7456 4.7456 5.5185 5.5185 5.9190 5.9190 8.3463 8.3463 9.1519 9.1519 9.5377 9.5377 9.7748 9.7748 10.8664 10.8664 11.2322 11.2322 12.5052 12.5052 12.7279 12.7279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8234-0.0000 ( 4021 PWs) bands (ev): -2.7938 -2.7938 -1.5193 -1.5193 2.0797 2.0797 3.1750 3.1750 5.3670 5.3670 5.8485 5.8485 6.6611 6.6611 7.0590 7.0590 8.1265 8.1265 8.6019 8.6019 9.1983 9.1983 9.6649 9.6649 9.6963 9.6963 9.9219 9.9219 10.8351 10.8351 12.2675 12.2675 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 k = 0.2857 0.8234 0.2934 ( 4028 PWs) bands (ev): -2.5961 -2.5961 -1.3339 -1.3339 2.0688 2.0688 3.1389 3.1389 4.7749 4.7749 5.2834 5.2834 5.8162 5.8162 6.8010 6.8010 8.5021 8.5021 8.7291 8.7291 8.8968 8.8968 9.7396 9.7396 10.7320 10.7320 10.8294 10.8294 11.2567 11.2567 12.1184 12.1184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8234 0.5868 ( 4014 PWs) bands (ev): -2.0117 -2.0117 -0.7883 -0.7883 1.5174 1.5174 2.5644 2.5644 3.9468 3.9468 4.7106 4.7106 5.4741 5.4741 6.0582 6.0582 8.2158 8.2158 9.1328 9.1328 9.5766 9.5766 10.5327 10.5327 10.6652 10.6652 11.1919 11.1919 12.2997 12.2997 12.4075 12.4075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8234 0.8803 ( 4016 PWs) bands (ev): -1.0724 -1.0724 -0.0696 -0.0696 0.4039 0.4039 1.3416 1.3416 4.2371 4.2371 4.7263 4.7263 5.0309 5.0309 5.3569 5.3569 8.7400 8.7400 9.5077 9.5077 10.2665 10.2665 10.4139 10.4139 10.9317 10.9317 11.0359 11.0359 12.3616 12.3616 12.4238 12.4238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.1221-0.0000 ( 4034 PWs) bands (ev): -2.7821 -2.7821 -1.5237 -1.5237 1.9482 1.9482 3.2749 3.2749 5.8882 5.8882 5.9117 5.9117 6.3618 6.3618 6.5967 6.5967 7.8977 7.8977 9.0104 9.0104 9.1695 9.1695 9.4241 9.4241 9.4802 9.4802 10.6316 10.6316 10.8634 10.8634 12.2394 12.2395 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 k = 0.2857 1.1221 0.2934 ( 4027 PWs) bands (ev): -2.5862 -2.5862 -1.3370 -1.3370 1.9712 1.9712 3.2186 3.2186 4.7323 4.7323 5.5392 5.5392 6.0045 6.0045 6.2080 6.2080 8.4239 8.4239 8.9783 8.9783 9.0301 9.0301 9.9545 9.9545 10.5676 10.5676 10.9627 10.9627 11.0154 11.0154 12.3521 12.3529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.1221 0.5868 ( 4034 PWs) bands (ev): -2.0064 -2.0064 -0.7881 -0.7881 1.4967 1.4967 2.5998 2.5998 3.8528 3.8528 4.7390 4.7390 5.6666 5.6666 5.7547 5.7547 8.9832 8.9832 9.0488 9.0488 9.2787 9.2787 10.5168 10.5168 10.8066 10.8066 10.9913 10.9913 12.2513 12.2513 12.5833 12.5833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.1221 0.8803 ( 4018 PWs) bands (ev): -1.0724 -1.0724 -0.0690 -0.0690 0.4045 0.4045 1.3553 1.3553 4.1903 4.1903 4.7208 4.7208 5.0500 5.0500 5.2445 5.2445 9.5481 9.5481 9.7450 9.7450 9.9603 9.9603 10.4281 10.4281 10.4914 10.4914 11.0016 11.0016 12.2906 12.2906 12.3429 12.3429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4208-0.0000 ( 4016 PWs) bands (ev): -3.7576 -3.7576 -0.4152 -0.4152 1.5084 1.5084 4.3858 4.3858 5.1670 5.1670 5.2603 5.2603 6.6678 6.6678 7.4756 7.4756 7.5282 7.5282 9.0831 9.0831 9.7548 9.7548 9.8670 9.8670 10.0831 10.0831 10.1716 10.1716 10.3609 10.3609 11.4482 11.4482 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 0.8330 0.8330 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4208 0.2934 ( 4022 PWs) bands (ev): -3.5540 -3.5540 -0.2514 -0.2514 1.5732 1.5732 3.9632 3.9632 4.3519 4.3519 5.3103 5.3103 6.4137 6.4137 6.6942 6.6942 8.4028 8.4028 9.2312 9.2312 9.2788 9.2788 9.9485 9.9485 10.3019 10.3019 10.9624 10.9624 11.1552 11.1552 11.5385 11.5385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4208 0.5868 ( 4025 PWs) bands (ev): -2.9514 -2.9514 0.0893 0.0893 1.1764 1.1764 3.2335 3.2335 3.8040 3.8040 5.2075 5.2075 5.6447 5.6447 6.2878 6.2878 8.6822 8.6822 8.9879 8.9879 9.3204 9.3204 10.1110 10.1110 10.8762 10.8762 11.0914 11.0914 11.8165 11.8165 12.3929 12.3929 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 0.3900 0.3900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4208 0.8803 ( 4035 PWs) bands (ev): -1.9778 -1.9778 -0.7213 -0.7213 1.4353 1.4353 2.5549 2.5549 3.8711 3.8711 4.7375 4.7375 5.5520 5.5520 5.8168 5.8168 8.9937 8.9937 9.1943 9.1943 9.6440 9.6440 9.6711 9.6711 10.9246 10.9246 11.0932 11.0932 12.2527 12.2527 12.5182 12.5182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3715 0.0000 ( 4015 PWs) bands (ev): -4.3652 -4.3652 -0.4143 -0.4143 2.8356 2.8356 3.8920 3.8920 4.8459 4.8459 6.2233 6.2233 6.3340 6.3340 6.9831 6.9831 8.3672 8.3672 8.6318 8.6318 9.1051 9.1051 10.1851 10.1851 10.6200 10.6200 10.6273 10.6273 10.7646 10.7646 11.5589 11.5589 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3715 0.2934 ( 4007 PWs) bands (ev): -4.1565 -4.1565 -0.2602 -0.2602 2.6787 2.6787 3.6491 3.6491 4.1146 4.1146 6.1555 6.1555 6.8917 6.8917 7.1951 7.1951 7.5316 7.5316 9.0529 9.0529 9.5984 9.5984 9.8451 9.8451 10.0322 10.0322 10.7019 10.7019 11.3223 11.3223 11.9394 11.9395 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 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3715 0.5868 ( 4020 PWs) bands (ev): -3.5391 -3.5391 -0.1656 -0.1656 1.5795 1.5795 3.8734 3.8734 4.3339 4.3339 5.2768 5.2768 6.3666 6.3666 6.8660 6.8660 8.2605 8.2605 9.0581 9.0581 9.2505 9.2505 9.6963 9.6963 10.4041 10.4041 11.0936 11.0936 11.1270 11.1270 11.6029 11.6029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3715 0.8803 ( 4019 PWs) bands (ev): -2.5420 -2.5420 -1.2485 -1.2485 1.9650 1.9650 3.1676 3.1676 4.6741 4.6741 5.4435 5.4435 5.9095 5.9095 6.4740 6.4740 8.4016 8.4016 8.8612 8.8612 9.0041 9.0041 9.2381 9.2381 10.5536 10.5536 10.9384 10.9384 11.6254 11.6254 12.1860 12.1860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0727-0.0000 ( 4013 PWs) bands (ev): -4.5748 -4.5748 -0.5296 -0.5296 3.5565 3.5565 4.5069 4.5069 4.6991 4.6991 5.1786 5.1786 6.6927 6.6927 7.0530 7.0530 8.2386 8.2386 8.6290 8.6290 8.7712 8.7712 10.2206 10.2206 10.8827 10.8827 11.2642 11.2642 11.3398 11.3398 11.5894 11.5894 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0727 0.2934 ( 4006 PWs) bands (ev): -4.3639 -4.3639 -0.3733 -0.3733 2.9659 2.9659 3.8052 3.8052 4.6563 4.6563 6.1470 6.1470 6.3718 6.3718 7.1790 7.1790 8.2589 8.2589 8.6948 8.6948 9.2162 9.2162 10.2242 10.2242 10.2495 10.2495 10.5304 10.5304 10.7363 10.7363 11.4976 11.4976 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0727 0.5868 ( 4018 PWs) bands (ev): -3.7405 -3.7405 -0.3107 -0.3107 1.5694 1.5694 4.3228 4.3228 5.0774 5.0774 5.0870 5.0870 6.8470 6.8470 7.3934 7.3934 7.5342 7.5342 8.9792 8.9792 9.4662 9.4662 9.6766 9.6766 9.9880 9.9880 10.0171 10.0171 10.9601 10.9601 11.3445 11.3445 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 0.9998 0.9998 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0727 0.8803 ( 4019 PWs) bands (ev): -2.7345 -2.7345 -1.4292 -1.4292 1.9998 1.9998 3.2495 3.2495 5.6763 5.6763 5.7267 5.7267 6.5077 6.5077 6.7525 6.7525 7.8692 7.8692 8.3056 8.3056 9.1671 9.1671 9.4501 9.4501 9.4812 9.4812 10.1596 10.1596 11.5827 11.5827 12.1527 12.1527 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 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2260-0.0000 ( 4006 PWs) bands (ev): -4.3749 -4.3749 -0.3651 -0.3651 2.8604 2.8604 3.6893 3.6893 4.8372 4.8372 6.2794 6.2794 6.3728 6.3728 7.2601 7.2601 8.3938 8.3938 8.7654 8.7654 9.0797 9.0797 10.0404 10.0404 10.2660 10.2660 10.6039 10.6039 10.7260 10.7260 11.3358 11.3358 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 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2260 0.2934 ( 4008 PWs) bands (ev): -4.1652 -4.1652 -0.2175 -0.2175 2.6772 2.6772 3.6658 3.6658 3.9663 3.9663 6.1597 6.1597 7.0500 7.0500 7.3504 7.3504 7.5707 7.5707 8.9017 8.9017 9.3875 9.3875 9.7538 9.7538 10.1316 10.1316 10.7032 10.7032 11.2654 11.2654 11.9450 11.9454 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 0.1232 0.1232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2260 0.5868 ( 4016 PWs) bands (ev): -3.5453 -3.5453 -0.1535 -0.1535 1.6137 1.6137 3.8995 3.8995 4.2765 4.2765 5.1720 5.1720 6.3726 6.3726 7.0576 7.0576 8.3164 8.3164 8.6784 8.6784 9.1862 9.1862 9.8020 9.8020 10.3253 10.3253 11.0529 11.0529 11.3872 11.3872 11.5924 11.5924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2260 0.8803 ( 4019 PWs) bands (ev): -2.5455 -2.5455 -1.2505 -1.2505 2.0086 2.0086 3.2024 3.2024 4.6698 4.6698 5.3397 5.3397 5.8587 5.8587 6.4769 6.4769 8.4155 8.4155 8.7106 8.7106 9.0351 9.0351 9.2541 9.2541 10.5864 10.5864 10.8236 10.8236 12.1136 12.1136 12.4778 12.4798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7870-0.0000 ( 4034 PWs) bands (ev): -2.7896 -2.7896 -1.5209 -1.5209 2.0310 2.0310 3.2095 3.2095 5.5087 5.5087 5.8623 5.8623 6.6377 6.6377 6.9106 6.9106 7.8634 7.8634 8.8208 8.8208 9.2868 9.2868 9.5295 9.5295 9.5981 9.5981 10.1913 10.1913 10.9052 10.9052 12.2659 12.2659 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7870 0.2934 ( 4027 PWs) bands (ev): -2.5926 -2.5926 -1.3350 -1.3350 2.0331 2.0331 3.1667 3.1667 4.7573 4.7573 5.3770 5.3770 5.8267 5.8267 6.6668 6.6668 8.3366 8.3366 8.7683 8.7683 9.1058 9.1058 9.8601 9.8601 10.6593 10.6593 10.8416 10.8416 11.2122 11.2122 12.1953 12.1953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7870 0.5868 ( 4025 PWs) bands (ev): -2.0098 -2.0098 -0.7883 -0.7883 1.5099 1.5099 2.5772 2.5772 3.9120 3.9120 4.7214 4.7214 5.5068 5.5068 5.9850 5.9850 8.4447 8.4447 9.1059 9.1059 9.4484 9.4484 10.4968 10.4968 10.7292 10.7292 11.3792 11.3792 12.1575 12.1575 12.2592 12.2592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7870 0.8803 ( 4012 PWs) bands (ev): -1.0724 -1.0724 -0.0694 -0.0694 0.4041 0.4041 1.3464 1.3464 4.2207 4.2207 4.7243 4.7243 5.0362 5.0362 5.3158 5.3158 9.0070 9.0070 9.5768 9.5768 10.0061 10.0061 10.2785 10.2785 11.1318 11.1318 11.2688 11.2688 12.1360 12.1360 12.2172 12.2172 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0857-0.0000 ( 4031 PWs) bands (ev): -2.7844 -2.7844 -1.5229 -1.5229 1.9731 1.9731 3.2543 3.2543 5.7391 5.7391 5.8802 5.8802 6.5857 6.5857 6.6096 6.6096 7.8567 7.8567 8.9123 8.9123 9.3390 9.3390 9.4055 9.4055 9.4916 9.4916 10.4793 10.4793 10.9227 10.9227 12.2458 12.2459 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 k = 0.4286 1.0857 0.2934 ( 4030 PWs) bands (ev): -2.5882 -2.5882 -1.3364 -1.3364 1.9899 1.9899 3.2023 3.2023 4.7395 4.7395 5.4922 5.4922 5.8905 5.8905 6.4111 6.4111 8.3673 8.3673 8.8485 8.8485 9.1428 9.1428 9.9434 9.9434 10.5667 10.5667 10.9307 10.9307 11.1009 11.1009 12.3065 12.3065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0857 0.5868 ( 4029 PWs) bands (ev): -2.0075 -2.0075 -0.7882 -0.7882 1.5007 1.5007 2.5929 2.5929 3.8706 3.8706 4.7338 4.7338 5.5815 5.5815 5.8613 5.8613 8.7736 8.7736 9.1233 9.1233 9.2809 9.2809 10.5655 10.5655 10.6861 10.6861 11.2635 11.2635 12.1714 12.1714 12.3277 12.3277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0857 0.8803 ( 4027 PWs) bands (ev): -1.0724 -1.0724 -0.0691 -0.0691 0.4043 0.4043 1.3525 1.3525 4.1998 4.1998 4.7219 4.7219 5.0449 5.0449 5.2664 5.2664 9.4332 9.4332 9.6613 9.6613 9.8111 9.8111 10.3178 10.3178 10.9043 10.9043 11.1730 11.1730 12.1758 12.1758 12.2135 12.2135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.3845-0.0000 ( 4016 PWs) bands (ev): -3.7576 -3.7576 -0.4152 -0.4152 1.5084 1.5084 4.3858 4.3858 5.1670 5.1670 5.2603 5.2603 6.6678 6.6678 7.4756 7.4756 7.5282 7.5282 9.0831 9.0831 9.7548 9.7548 9.8670 9.8670 10.0831 10.0831 10.1716 10.1716 10.3609 10.3609 11.4482 11.4482 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 0.8330 0.8330 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.3845 0.2934 ( 4022 PWs) bands (ev): -3.5540 -3.5540 -0.2514 -0.2514 1.5732 1.5732 3.9632 3.9632 4.3519 4.3519 5.3103 5.3103 6.4137 6.4137 6.6942 6.6942 8.4028 8.4028 9.2312 9.2312 9.2788 9.2788 9.9485 9.9485 10.3019 10.3019 10.9624 10.9624 11.1552 11.1552 11.5385 11.5385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.3845 0.5868 ( 4025 PWs) bands (ev): -2.9514 -2.9514 0.0893 0.0893 1.1764 1.1764 3.2335 3.2335 3.8040 3.8040 5.2075 5.2075 5.6447 5.6447 6.2878 6.2878 8.6822 8.6822 8.9879 8.9879 9.3204 9.3204 10.1110 10.1110 10.8762 10.8762 11.0914 11.0914 11.8165 11.8165 12.3928 12.3929 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 0.3900 0.3900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.3845 0.8803 ( 4035 PWs) bands (ev): -1.9778 -1.9778 -0.7213 -0.7213 1.4353 1.4353 2.5549 2.5549 3.8711 3.8711 4.7375 4.7375 5.5520 5.5520 5.8168 5.8168 8.9937 8.9937 9.1943 9.1943 9.6440 9.6440 9.6711 9.6711 10.9246 10.9246 11.0932 11.0932 12.2527 12.2527 12.5182 12.5182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.6832-0.0000 ( 4012 PWs) bands (ev): -4.3609 -4.3609 -0.4358 -0.4358 2.8264 2.8264 3.9915 3.9915 4.8498 4.8498 6.1376 6.1376 6.3346 6.3346 6.9176 6.9176 8.3554 8.3554 8.5802 8.5802 9.0983 9.0983 10.1489 10.1489 10.6417 10.6417 10.7772 10.7772 10.9494 10.9494 11.5608 11.5608 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 0.0381 0.0381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.6832 0.2934 ( 4020 PWs) bands (ev): -4.1526 -4.1526 -0.2788 -0.2788 2.6793 2.6793 3.6453 3.6453 4.1808 4.1808 6.1546 6.1546 6.7898 6.7898 7.1642 7.1642 7.5204 7.5204 9.1426 9.1426 9.6503 9.6503 9.8942 9.8942 9.9284 9.9284 10.7741 10.7741 11.3648 11.3648 11.9047 11.9047 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 k = 0.4286 1.6832 0.5868 ( 4007 PWs) bands (ev): -3.5363 -3.5363 -0.1712 -0.1712 1.5650 1.5650 3.8667 3.8667 4.3481 4.3481 5.3375 5.3375 6.3668 6.3668 6.7794 6.7794 8.2361 8.2361 9.2030 9.2030 9.2945 9.2945 9.7078 9.7078 10.4510 10.4510 10.8685 10.8685 11.1404 11.1404 11.6584 11.6584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.6832 0.8803 ( 4028 PWs) bands (ev): -2.5405 -2.5405 -1.2476 -1.2476 1.9462 1.9462 3.1526 3.1526 4.6769 4.6769 5.4831 5.4831 5.9420 5.9420 6.4692 6.4692 8.3885 8.3885 8.8086 8.8086 9.1343 9.1343 9.2553 9.2553 10.5245 10.5245 11.0126 11.0126 11.3679 11.3679 12.0275 12.0275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1091 0.0000 ( 4009 PWs) bands (ev): -4.5665 -4.5665 -0.5759 -0.5759 3.7344 3.7344 4.5070 4.5070 4.7058 4.7058 5.1752 5.1752 6.3285 6.3285 7.0673 7.0673 8.2330 8.2330 8.6213 8.6213 8.7427 8.7427 10.6715 10.6715 10.8498 10.8498 11.3369 11.3369 11.4504 11.4504 11.5055 11.5055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1091 0.2934 ( 4010 PWs) bands (ev): -4.3564 -4.3564 -0.4130 -0.4130 2.9575 2.9575 3.9669 3.9669 4.6582 4.6582 6.0304 6.0304 6.3727 6.3727 6.9568 6.9568 8.2381 8.2381 8.9156 8.9156 9.1526 9.1526 10.3075 10.3075 10.4385 10.4385 10.5257 10.5257 10.6584 10.6584 11.5601 11.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1091 0.5868 ( 4012 PWs) bands (ev): -3.7350 -3.7350 -0.3208 -0.3208 1.5278 1.5278 4.3763 4.3763 5.0907 5.0907 5.1983 5.1983 6.6703 6.6703 7.3876 7.3876 7.4846 7.4846 9.2805 9.2805 9.4150 9.4150 9.7218 9.7218 9.9930 9.9930 10.0142 10.0142 10.7716 10.7716 11.3079 11.3079 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 0.9997 0.9997 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1091 0.8803 ( 4026 PWs) bands (ev): -2.7314 -2.7314 -1.4273 -1.4273 1.9549 1.9549 3.2133 3.2133 5.7399 5.7399 5.8515 5.8515 6.5191 6.5191 6.7842 6.7842 7.9178 7.9178 8.4504 8.4504 9.0883 9.0883 9.2901 9.2901 9.3823 9.3823 10.0323 10.0323 11.3791 11.3791 12.1416 12.1416 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1896-0.0000 ( 4015 PWs) bands (ev): -4.3652 -4.3652 -0.4143 -0.4143 2.8356 2.8356 3.8920 3.8920 4.8459 4.8459 6.2233 6.2233 6.3340 6.3340 6.9831 6.9831 8.3672 8.3672 8.6318 8.6318 9.1051 9.1051 10.1851 10.1851 10.6200 10.6200 10.6273 10.6273 10.7646 10.7646 11.5589 11.5589 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1896 0.2934 ( 4007 PWs) bands (ev): -4.1565 -4.1565 -0.2602 -0.2602 2.6787 2.6787 3.6491 3.6491 4.1146 4.1146 6.1555 6.1555 6.8917 6.8917 7.1951 7.1951 7.5316 7.5316 9.0529 9.0529 9.5984 9.5984 9.8451 9.8451 10.0322 10.0322 10.7019 10.7019 11.3223 11.3223 11.9394 11.9394 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 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1896 0.5868 ( 4020 PWs) bands (ev): -3.5391 -3.5391 -0.1656 -0.1656 1.5795 1.5795 3.8734 3.8734 4.3339 4.3339 5.2768 5.2768 6.3666 6.3666 6.8660 6.8660 8.2605 8.2605 9.0581 9.0581 9.2505 9.2505 9.6963 9.6963 10.4041 10.4041 11.0936 11.0936 11.1270 11.1270 11.6029 11.6029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1896 0.8803 ( 4019 PWs) bands (ev): -2.5420 -2.5420 -1.2485 -1.2485 1.9650 1.9650 3.1676 3.1676 4.6741 4.6741 5.4435 5.4435 5.9095 5.9095 6.4740 6.4740 8.4016 8.4016 8.8612 8.8612 9.0041 9.0041 9.2381 9.2381 10.5536 10.5536 10.9384 10.9384 11.6254 11.6254 12.1860 12.1860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4883-0.0000 ( 4031 PWs) bands (ev): -3.7639 -3.7639 -0.4055 -0.4055 1.5547 1.5547 4.2719 4.2719 5.0633 5.0633 5.2514 5.2514 6.9771 6.9771 7.5010 7.5010 7.5291 7.5291 9.2385 9.2385 9.6354 9.6354 9.7974 9.7974 9.9979 9.9979 10.0803 10.0803 10.3792 10.3792 11.3236 11.3236 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 0.9996 0.9996 0.8590 0.8590 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4883 0.2934 ( 4015 PWs) bands (ev): -3.5596 -3.5596 -0.2421 -0.2421 1.6035 1.6035 3.9783 3.9783 4.2712 4.2712 5.2273 5.2273 6.4150 6.4150 6.9793 6.9793 8.3055 8.3055 9.0176 9.0176 9.2509 9.2509 10.0948 10.0948 10.3257 10.3257 10.8625 10.8625 11.2487 11.2487 11.4345 11.4345 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 0.6780 0.6780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4883 0.5868 ( 4026 PWs) bands (ev): -2.9552 -2.9552 0.0960 0.0960 1.1753 1.1753 3.2802 3.2802 3.7799 3.7799 5.2112 5.2112 5.5719 5.5719 6.4245 6.4245 8.3328 8.3328 9.0132 9.0132 9.3954 9.3954 10.0609 10.0609 10.7570 10.7570 11.3699 11.3699 11.8722 11.8722 12.3094 12.3094 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 0.9621 0.9621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4883 0.8803 ( 4024 PWs) bands (ev): -1.9796 -1.9796 -0.7219 -0.7219 1.4396 1.4396 2.5541 2.5541 3.8979 3.8979 4.7413 4.7413 5.5372 5.5372 5.8587 5.8587 8.6776 8.6776 9.3297 9.3297 9.4110 9.4110 9.6673 9.6673 11.0166 11.0166 11.2784 11.2784 12.2742 12.2742 12.5168 12.5168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1049 ev ! total energy = -65.17946507 Ry Harris-Foulkes estimate = -65.17946508 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.94439369 Ry hartree contribution = 8.50997746 Ry xc contribution = -38.38618502 Ry ewald contribution = -48.24748954 Ry smearing contrib. (-TS) = -0.00016166 Ry convergence has been achieved in 14 iterations Writing output data file ZrSi2.save init_run : 4.43s CPU 4.54s WALL ( 1 calls) electrons : 124.67s CPU 127.11s WALL ( 1 calls) Called by init_run: wfcinit : 4.19s CPU 4.25s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 105.78s CPU 107.65s WALL ( 14 calls) sum_band : 18.15s CPU 18.27s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.05s CPU 0.04s WALL ( 15 calls) newd : 0.71s CPU 0.72s WALL ( 15 calls) mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 2900 calls) cegterg : 99.26s CPU 100.37s WALL ( 1400 calls) Called by sum_band: sum_band:bec : 5.61s CPU 5.62s WALL ( 1400 calls) addusdens : 0.18s CPU 0.19s WALL ( 14 calls) Called by *egterg: h_psi : 72.77s CPU 73.49s WALL ( 6071 calls) s_psi : 3.84s CPU 3.78s WALL ( 6071 calls) g_psi : 0.12s CPU 0.13s WALL ( 4571 calls) cdiaghg : 19.56s CPU 19.79s WALL ( 5971 calls) cegterg:over : 1.99s CPU 2.09s WALL ( 4571 calls) cegterg:upda : 2.00s CPU 2.03s WALL ( 4571 calls) cegterg:last : 0.92s CPU 0.82s WALL ( 1554 calls) cdiaghg:chol : 1.10s CPU 1.20s WALL ( 5971 calls) cdiaghg:inve : 0.44s CPU 0.48s WALL ( 5971 calls) cdiaghg:para : 1.07s CPU 1.18s WALL ( 11942 calls) Called by h_psi: h_psi:vloc : 62.88s CPU 63.56s WALL ( 6071 calls) h_psi:vnl : 9.78s CPU 9.82s WALL ( 6071 calls) add_vuspsi : 5.03s CPU 4.86s WALL ( 6071 calls) General routines calbec : 6.00s CPU 6.29s WALL ( 7471 calls) fft : 0.04s CPU 0.05s WALL ( 281 calls) fftw : 69.03s CPU 69.72s WALL ( 641272 calls) Parallel routines fft_scatter : 21.33s CPU 21.10s WALL ( 641553 calls) PWSCF : 2m12.62s CPU 2m21.42s WALL This run was terminated on: 21:16:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=