Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14: 5 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 43 43 13 900 900 158 Max 45 45 14 902 902 160 Sum 1565 1565 487 32443 32443 5727 bravais-lattice index = 14 lattice parameter (alat) = 14.3823 a.u. unit-cell volume = 679.9264 (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)= 14.382292 celldm(2)= 1.000000 celldm(3)= 0.482211 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.880547 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.880547 0.473959 0.000000 ) a(3) = ( 0.000000 0.000000 0.482211 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.857855 -0.000000 ) b(2) = ( 0.000000 2.109887 -0.000000 ) b(3) = ( 0.000000 0.000000 2.073783 ) 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 ) ( -0.2411053 ) 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 ) ( 0.2411053 ) 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 0.2962546), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.5925093), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.8887639), wk = 0.0058309 k( 5) = ( 0.0000000 0.3014125 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.3014125 0.2962546), wk = 0.0116618 k( 7) = ( 0.0000000 0.3014125 0.5925093), wk = 0.0116618 k( 8) = ( 0.0000000 0.3014125 0.8887639), wk = 0.0116618 k( 9) = ( 0.0000000 0.6028249 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.6028249 0.2962546), wk = 0.0116618 k( 11) = ( 0.0000000 0.6028249 0.5925093), wk = 0.0116618 k( 12) = ( 0.0000000 0.6028249 0.8887639), wk = 0.0116618 k( 13) = ( 0.0000000 0.9042374 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.9042374 0.2962546), wk = 0.0116618 k( 15) = ( 0.0000000 0.9042374 0.5925093), wk = 0.0116618 k( 16) = ( 0.0000000 0.9042374 0.8887639), wk = 0.0116618 k( 17) = ( 0.1428571 0.2654078 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.2654078 0.2962546), wk = 0.0116618 k( 19) = ( 0.1428571 0.2654078 0.5925093), wk = 0.0116618 k( 20) = ( 0.1428571 0.2654078 0.8887639), wk = 0.0116618 k( 21) = ( 0.1428571 0.5668203 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.5668203 0.2962546), wk = 0.0116618 k( 23) = ( 0.1428571 0.5668203 0.5925093), wk = 0.0116618 k( 24) = ( 0.1428571 0.5668203 0.8887639), wk = 0.0116618 k( 25) = ( 0.1428571 0.8682327 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.8682327 0.2962546), wk = 0.0116618 k( 27) = ( 0.1428571 0.8682327 0.5925093), wk = 0.0116618 k( 28) = ( 0.1428571 0.8682327 0.8887639), wk = 0.0116618 k( 29) = ( 0.1428571 1.1696452 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 1.1696452 0.2962546), wk = 0.0116618 k( 31) = ( 0.1428571 1.1696452 0.5925093), wk = 0.0116618 k( 32) = ( 0.1428571 1.1696452 0.8887639), wk = 0.0116618 k( 33) = ( 0.1428571 -0.6388296 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.6388296 0.2962546), wk = 0.0116618 k( 35) = ( 0.1428571 -0.6388296 0.5925093), wk = 0.0116618 k( 36) = ( 0.1428571 -0.6388296 0.8887639), wk = 0.0116618 k( 37) = ( 0.1428571 -0.3374171 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.3374171 0.2962546), wk = 0.0116618 k( 39) = ( 0.1428571 -0.3374171 0.5925093), wk = 0.0116618 k( 40) = ( 0.1428571 -0.3374171 0.8887639), wk = 0.0116618 k( 41) = ( 0.1428571 -0.0360046 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0360046 0.2962546), wk = 0.0116618 k( 43) = ( 0.1428571 -0.0360046 0.5925093), wk = 0.0116618 k( 44) = ( 0.1428571 -0.0360046 0.8887639), wk = 0.0116618 k( 45) = ( 0.2857143 0.5308156 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.5308156 0.2962546), wk = 0.0116618 k( 47) = ( 0.2857143 0.5308156 0.5925093), wk = 0.0116618 k( 48) = ( 0.2857143 0.5308156 0.8887639), wk = 0.0116618 k( 49) = ( 0.2857143 0.8322281 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.8322281 0.2962546), wk = 0.0116618 k( 51) = ( 0.2857143 0.8322281 0.5925093), wk = 0.0116618 k( 52) = ( 0.2857143 0.8322281 0.8887639), wk = 0.0116618 k( 53) = ( 0.2857143 1.1336406 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 1.1336406 0.2962546), wk = 0.0116618 k( 55) = ( 0.2857143 1.1336406 0.5925093), wk = 0.0116618 k( 56) = ( 0.2857143 1.1336406 0.8887639), wk = 0.0116618 k( 57) = ( 0.2857143 1.4350530 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 1.4350530 0.2962546), wk = 0.0116618 k( 59) = ( 0.2857143 1.4350530 0.5925093), wk = 0.0116618 k( 60) = ( 0.2857143 1.4350530 0.8887639), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3734218 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3734218 0.2962546), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3734218 0.5925093), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3734218 0.8887639), wk = 0.0116618 k( 65) = ( 0.2857143 -0.0720093 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.0720093 0.2962546), wk = 0.0116618 k( 67) = ( 0.2857143 -0.0720093 0.5925093), wk = 0.0116618 k( 68) = ( 0.2857143 -0.0720093 0.8887639), wk = 0.0116618 k( 69) = ( 0.2857143 0.2294032 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.2294032 0.2962546), wk = 0.0116618 k( 71) = ( 0.2857143 0.2294032 0.5925093), wk = 0.0116618 k( 72) = ( 0.2857143 0.2294032 0.8887639), wk = 0.0116618 k( 73) = ( 0.4285714 0.7962234 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.7962234 0.2962546), wk = 0.0116618 k( 75) = ( 0.4285714 0.7962234 0.5925093), wk = 0.0116618 k( 76) = ( 0.4285714 0.7962234 0.8887639), wk = 0.0116618 k( 77) = ( 0.4285714 1.0976359 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 1.0976359 0.2962546), wk = 0.0116618 k( 79) = ( 0.4285714 1.0976359 0.5925093), wk = 0.0116618 k( 80) = ( 0.4285714 1.0976359 0.8887639), wk = 0.0116618 k( 81) = ( 0.4285714 1.3990484 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 1.3990484 0.2962546), wk = 0.0116618 k( 83) = ( 0.4285714 1.3990484 0.5925093), wk = 0.0116618 k( 84) = ( 0.4285714 1.3990484 0.8887639), wk = 0.0116618 k( 85) = ( 0.4285714 1.7004608 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.7004608 0.2962546), wk = 0.0116618 k( 87) = ( 0.4285714 1.7004608 0.5925093), wk = 0.0116618 k( 88) = ( 0.4285714 1.7004608 0.8887639), wk = 0.0116618 k( 89) = ( 0.4285714 -0.1080139 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1080139 0.2962546), wk = 0.0116618 k( 91) = ( 0.4285714 -0.1080139 0.5925093), wk = 0.0116618 k( 92) = ( 0.4285714 -0.1080139 0.8887639), wk = 0.0116618 k( 93) = ( 0.4285714 0.1933985 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.1933985 0.2962546), wk = 0.0116618 k( 95) = ( 0.4285714 0.1933985 0.5925093), wk = 0.0116618 k( 96) = ( 0.4285714 0.1933985 0.8887639), wk = 0.0116618 k( 97) = ( 0.4285714 0.4948110 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.4948110 0.2962546), wk = 0.0116618 k( 99) = ( 0.4285714 0.4948110 0.5925093), wk = 0.0116618 k( 100) = ( 0.4285714 0.4948110 0.8887639), 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: 32443 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 230, 32) NL pseudopotentials 0.29 Mb ( 115, 168) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 901) G-vector shells 0.00 Mb ( 459) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 230, 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 5.7 secs per-process dynamical memory: 35.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 4.4 total cpu time spent up to now is 24.1 secs total energy = -65.52476697 Ry Harris-Foulkes estimate = -65.54905183 Ry estimated scf accuracy < 0.05795142 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 4.5 total cpu time spent up to now is 34.9 secs total energy = -65.50071237 Ry Harris-Foulkes estimate = -65.56556832 Ry estimated scf accuracy < 0.17595628 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 3.5 total cpu time spent up to now is 44.3 secs total energy = -65.53577682 Ry Harris-Foulkes estimate = -65.54137530 Ry estimated scf accuracy < 0.01969519 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-05, avg # of iterations = 2.1 total cpu time spent up to now is 51.3 secs total energy = -65.53826012 Ry Harris-Foulkes estimate = -65.53848385 Ry estimated scf accuracy < 0.00073319 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.05E-06, avg # of iterations = 7.9 total cpu time spent up to now is 64.9 secs total energy = -65.53868988 Ry Harris-Foulkes estimate = -65.53870214 Ry estimated scf accuracy < 0.00005078 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.12E-07, avg # of iterations = 3.3 total cpu time spent up to now is 72.5 secs total energy = -65.53869599 Ry Harris-Foulkes estimate = -65.53869733 Ry estimated scf accuracy < 0.00000400 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.6 total cpu time spent up to now is 82.9 secs total energy = -65.53869777 Ry Harris-Foulkes estimate = -65.53869810 Ry estimated scf accuracy < 0.00000124 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 89.6 secs total energy = -65.53869788 Ry Harris-Foulkes estimate = -65.53869791 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 4.0 total cpu time spent up to now is 99.8 secs total energy = -65.53869793 Ry Harris-Foulkes estimate = -65.53869793 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-11, avg # of iterations = 1.9 total cpu time spent up to now is 107.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4055 PWs) bands (ev): -2.1553 -2.1553 -0.2968 -0.2968 1.7764 1.7764 6.4435 6.4435 7.0575 7.0575 7.1726 7.1726 7.2452 7.2452 7.5085 7.5085 7.6347 7.6347 8.0174 8.0174 8.1418 8.1418 10.2460 10.2460 11.0402 11.0402 11.4536 11.4536 11.4937 11.4937 11.5618 11.5618 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 0.0000 0.2963 ( 4035 PWs) bands (ev): -1.9200 -1.9200 -0.1073 -0.1073 2.0082 2.0082 5.2068 5.2068 6.0505 6.0505 7.1800 7.1800 7.3042 7.3042 7.6393 7.6393 7.8471 7.8471 7.9498 7.9498 8.7745 8.7745 10.0942 10.0942 10.7512 10.7512 10.8837 10.8837 10.9868 10.9868 12.0159 12.0159 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 0.3244 0.3244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5925 ( 4046 PWs) bands (ev): -1.2289 -1.2289 0.4545 0.4545 2.4500 2.4500 3.4959 3.4959 4.4530 4.4530 6.8736 6.8736 7.5619 7.5619 7.7280 7.7280 7.7499 7.7499 8.0102 8.0102 9.2944 9.2944 9.7904 9.7904 10.2107 10.2107 10.4908 10.4908 11.7331 11.7331 12.0046 12.0046 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8888 ( 4060 PWs) bands (ev): -0.1229 -0.1229 1.3142 1.3142 1.3724 1.3724 2.5544 2.5544 4.3434 4.3434 5.6198 5.6198 7.5350 7.5350 7.5606 7.5606 8.0245 8.0245 8.0649 8.0649 9.5284 9.5284 10.2023 10.2023 10.3314 10.3314 10.7152 10.7152 11.7013 11.7013 11.7699 11.7700 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 = 0.0000 0.3014-0.0000 ( 4035 PWs) bands (ev): -1.9183 -1.9183 -0.2282 -0.2282 2.0746 2.0746 5.1631 5.1631 6.5902 6.5902 7.1363 7.1363 7.3718 7.3718 7.4346 7.4346 7.8412 7.8412 8.0617 8.0617 8.4007 8.4007 10.3622 10.3622 10.5511 10.5511 11.1782 11.1782 11.5120 11.5120 11.6035 11.6043 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 0.3014 0.2963 ( 4051 PWs) bands (ev): -1.6881 -1.6881 -0.0401 -0.0401 2.2750 2.2750 4.9417 4.9417 6.0135 6.0135 6.3758 6.3758 6.8516 6.8516 7.3020 7.3020 8.0295 8.0295 8.2236 8.2236 8.6611 8.6611 9.7540 9.7540 10.3146 10.3146 11.2141 11.2142 11.7986 11.7986 12.2266 12.2268 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 0.3014 0.5925 ( 4053 PWs) bands (ev): -1.0122 -1.0122 0.5159 0.5159 2.5767 2.5767 3.6259 3.6259 4.6273 4.6273 6.3733 6.3733 6.9123 6.9123 7.1476 7.1476 7.7240 7.7240 8.1736 8.1736 8.6410 8.6410 9.1803 9.1803 10.6890 10.6890 10.9164 10.9164 11.8318 11.8318 12.3557 12.3557 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 0.3014 0.8888 ( 4069 PWs) bands (ev): 0.0683 0.0683 1.4009 1.4009 1.4813 1.4813 2.5668 2.5668 4.5961 4.5961 5.6945 5.6945 7.0315 7.0315 7.2761 7.2761 7.7196 7.7196 7.9587 7.9587 8.6216 8.6216 9.1061 9.1061 10.1332 10.1332 10.8644 10.8644 12.1578 12.1578 12.2713 12.2713 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 0.0266 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6028-0.0000 ( 4065 PWs) bands (ev): -1.2397 -1.2397 -0.0107 -0.0107 2.7420 2.7420 3.4222 3.4222 5.4925 5.4925 6.8398 6.8398 7.3185 7.3185 7.5855 7.5855 7.9630 7.9630 8.3598 8.3598 8.6481 8.6481 9.3263 9.3263 10.5953 10.5953 10.9451 10.9451 11.1599 11.1599 11.7637 11.7637 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 0.6028 0.2963 ( 4054 PWs) bands (ev): -1.0263 -1.0263 0.1699 0.1699 2.8379 2.8379 3.5590 3.5590 5.6428 5.6428 6.2163 6.2163 6.4954 6.4954 7.2179 7.2179 7.6726 7.6726 8.2995 8.2995 8.4817 8.4817 8.9194 8.9194 10.8218 10.8218 11.1998 11.1998 11.8421 11.8421 12.0137 12.0137 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 0.6028 0.5925 ( 4057 PWs) bands (ev): -0.4024 -0.4024 0.7006 0.7006 2.8202 2.8202 3.4953 3.4953 5.1909 5.1909 5.2264 5.2264 6.2497 6.2497 6.9454 6.9454 7.4869 7.4869 7.6213 7.6213 8.1493 8.1493 8.4443 8.4443 10.3115 10.3115 11.5067 11.5067 12.1591 12.1591 12.6670 12.6671 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 0.6028 0.8888 ( 4065 PWs) bands (ev): 0.5826 0.5826 1.5154 1.5154 1.8691 1.8691 2.6287 2.6287 5.0424 5.0424 5.5828 5.5828 6.0877 6.0877 6.8188 6.8188 7.0043 7.0043 7.3274 7.3274 7.8410 7.8410 8.1770 8.1770 10.4577 10.4577 11.1628 11.1628 12.6882 12.6882 13.1680 13.1681 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 0.9042-0.0000 ( 4075 PWs) bands (ev): -0.3185 -0.3185 0.3660 0.3660 1.5114 1.5114 3.8750 3.8750 4.8923 4.8923 5.9652 5.9652 6.9831 6.9831 7.3344 7.3344 8.3747 8.3747 8.3973 8.3973 9.1253 9.1253 9.2218 9.2218 10.1740 10.1740 11.1338 11.1338 11.4498 11.4498 11.9168 11.9169 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9042 0.2963 ( 4071 PWs) bands (ev): -0.1502 -0.1502 0.5519 0.5519 1.6904 1.6904 3.8287 3.8287 4.9712 4.9712 5.9379 5.9379 6.7479 6.7479 7.1793 7.1793 7.4639 7.4639 8.1006 8.1006 8.3293 8.3293 8.8659 8.8659 10.4101 10.4101 11.3177 11.3177 11.8219 11.8219 12.3010 12.3010 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 0.9042 0.5925 ( 4068 PWs) bands (ev): 0.3342 0.3342 1.0942 1.0942 2.1631 2.1631 3.2381 3.2381 5.2124 5.2124 5.5898 5.5898 6.3271 6.3271 6.3591 6.3591 7.0707 7.0707 7.1092 7.1092 7.9616 7.9616 8.0513 8.0513 10.9145 10.9145 11.5799 11.5799 12.1467 12.1467 12.8439 12.8441 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 0.9042 0.8888 ( 4057 PWs) bands (ev): 1.0782 1.0782 1.7706 1.7706 2.2421 2.2421 2.7295 2.7295 4.3914 4.3914 5.0309 5.0309 6.0758 6.0758 6.4471 6.4471 6.7917 6.7917 7.0773 7.0773 7.6101 7.6101 7.7969 7.7969 11.5635 11.5635 11.8882 11.8882 12.5690 12.5690 12.9745 12.9747 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 0.2654-0.0000 ( 4035 PWs) bands (ev): -1.9183 -1.9183 -0.2282 -0.2282 2.0746 2.0746 5.1631 5.1631 6.5902 6.5902 7.1363 7.1363 7.3718 7.3718 7.4346 7.4346 7.8412 7.8412 8.0617 8.0617 8.4007 8.4007 10.3622 10.3622 10.5511 10.5511 11.1782 11.1782 11.5120 11.5121 11.6042 11.6056 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 0.2654 0.2963 ( 4051 PWs) bands (ev): -1.6881 -1.6881 -0.0401 -0.0401 2.2750 2.2750 4.9417 4.9417 6.0135 6.0135 6.3758 6.3758 6.8516 6.8516 7.3020 7.3020 8.0295 8.0295 8.2236 8.2236 8.6611 8.6611 9.7540 9.7540 10.3146 10.3146 11.2141 11.2142 11.7986 11.7986 12.2266 12.2268 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 0.2654 0.5925 ( 4053 PWs) bands (ev): -1.0122 -1.0122 0.5159 0.5159 2.5767 2.5767 3.6259 3.6259 4.6273 4.6273 6.3733 6.3733 6.9123 6.9123 7.1476 7.1476 7.7240 7.7240 8.1736 8.1736 8.6410 8.6410 9.1803 9.1803 10.6890 10.6890 10.9164 10.9164 11.8318 11.8318 12.3566 12.3567 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 0.2654 0.8888 ( 4069 PWs) bands (ev): 0.0683 0.0683 1.4009 1.4009 1.4813 1.4813 2.5668 2.5668 4.5961 4.5961 5.6945 5.6945 7.0315 7.0315 7.2761 7.2761 7.7196 7.7196 7.9587 7.9587 8.6216 8.6216 9.1061 9.1061 10.1332 10.1332 10.8644 10.8644 12.1578 12.1578 12.2713 12.2713 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 0.0266 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5668-0.0000 ( 4074 PWs) bands (ev): -1.2845 -1.2845 0.0973 0.0973 2.5998 2.5998 3.4262 3.4262 5.5243 5.5243 7.3084 7.3084 7.3171 7.3171 7.6317 7.6317 7.7972 7.7972 7.9725 7.9725 8.7102 8.7102 9.2536 9.2536 10.4745 10.4745 11.2548 11.2548 11.2840 11.2840 11.6559 11.6559 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 0.5668 0.2963 ( 4047 PWs) bands (ev): -1.0700 -1.0700 0.2751 0.2751 2.7005 2.7005 3.5624 3.5624 5.7174 5.7174 6.1229 6.1229 6.7794 6.7794 7.3413 7.3413 7.7615 7.7615 8.0259 8.0259 8.2390 8.2390 8.8341 8.8341 11.0409 11.0409 11.3508 11.3508 11.9337 11.9337 12.0742 12.0742 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 0.5668 0.5925 ( 4064 PWs) bands (ev): -0.4431 -0.4431 0.7997 0.7997 2.7163 2.7163 3.4940 3.4940 5.1670 5.1670 5.4173 5.4173 6.0801 6.0801 6.9376 6.9376 7.5747 7.5747 7.8745 7.8745 8.0971 8.0971 8.1340 8.1340 10.3493 10.3493 11.4848 11.4848 12.2415 12.2415 12.4369 12.4369 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 0.5668 0.8888 ( 4070 PWs) bands (ev): 0.5469 0.5469 1.6366 1.6366 1.7821 1.7821 2.6720 2.6720 5.0083 5.0083 5.6537 5.6537 5.8910 5.8910 6.8023 6.8023 7.0477 7.0477 7.2262 7.2262 8.1610 8.1610 8.1779 8.1779 10.2486 10.2486 10.9421 10.9421 12.8749 12.8749 13.1372 13.1372 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 0.8682-0.0000 ( 4070 PWs) bands (ev): -0.3767 -0.3767 0.4630 0.4630 1.4989 1.4989 3.8773 3.8773 4.6181 4.6181 6.4927 6.4927 6.9789 6.9789 7.2231 7.2231 8.2057 8.2057 8.5461 8.5461 8.9001 8.9001 9.0935 9.0935 10.4527 10.4527 11.1340 11.1341 11.4348 11.4348 11.7566 11.7567 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 0.8682 0.2963 ( 4070 PWs) bands (ev): -0.2053 -0.2053 0.6519 0.6519 1.6649 1.6649 3.7876 3.7876 4.8340 4.8340 6.2191 6.2191 6.8406 6.8406 7.1437 7.1437 7.5680 7.5680 8.0163 8.0163 8.1822 8.1822 8.5991 8.5991 10.5743 10.5743 11.6130 11.6130 11.6813 11.6813 12.1453 12.1456 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 0.8682 0.5925 ( 4060 PWs) bands (ev): 0.2884 0.2884 1.2062 1.2062 2.0852 2.0852 3.2154 3.2154 5.3740 5.3740 5.7531 5.7531 6.0729 6.0729 6.2139 6.2139 7.1060 7.1060 7.2805 7.2805 7.8786 7.8786 7.9536 7.9536 10.8606 10.8606 11.8516 11.8516 11.9873 11.9873 12.6828 12.6829 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 0.8682 0.8888 ( 4057 PWs) bands (ev): 1.0493 1.0493 1.9052 1.9052 2.1080 2.1080 2.7290 2.7290 4.5669 4.5669 5.0078 5.0078 6.0426 6.0426 6.2010 6.2010 6.8837 6.8837 7.0207 7.0207 7.7059 7.7059 7.7925 7.7925 11.3666 11.3666 11.7534 11.7534 12.7988 12.7988 13.1762 13.1763 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 1.1696-0.0000 ( 4072 PWs) bands (ev): -0.2188 -0.2188 0.2246 0.2246 1.5119 1.5119 4.0422 4.0422 4.8844 4.8844 5.8182 5.8182 6.9868 6.9868 7.1073 7.1073 8.3185 8.3185 8.6244 8.6244 9.1528 9.1528 9.5497 9.5497 9.9002 9.9002 11.2438 11.2438 11.4498 11.4498 12.0025 12.0026 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 1.1696 0.2963 ( 4070 PWs) bands (ev): -0.0573 -0.0573 0.4114 0.4114 1.7054 1.7054 4.0066 4.0066 4.8244 4.8244 5.9730 5.9730 6.7480 6.7480 6.8250 6.8250 7.4755 7.4755 8.3518 8.3518 8.4612 8.4612 8.9775 8.9775 10.3515 10.3515 11.2531 11.2531 11.9030 11.9030 12.1861 12.1862 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 1.1696 0.5925 ( 4069 PWs) bands (ev): 0.4079 0.4079 0.9545 0.9545 2.2369 2.2369 3.2819 3.2819 5.0942 5.0942 5.4071 5.4071 6.3965 6.3965 6.6111 6.6111 6.9917 6.9917 7.1608 7.1608 7.9598 7.9598 8.0818 8.0818 11.1427 11.1427 11.4556 11.4556 12.1160 12.1160 12.5446 12.5446 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 1.1696 0.8888 ( 4065 PWs) bands (ev): 1.1216 1.1216 1.6561 1.6561 2.3533 2.3533 2.7294 2.7294 4.2115 4.2115 5.0440 5.0440 6.1715 6.1715 6.6394 6.6394 6.7435 6.7435 7.0881 7.0881 7.5780 7.5780 7.7650 7.7650 11.7858 11.7858 11.9558 11.9559 12.3139 12.3139 12.8405 12.8408 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 = 0.1429-0.6388 0.0000 ( 4057 PWs) bands (ev): -1.1108 -1.1108 -0.2639 -0.2639 3.0381 3.0381 3.4829 3.4829 5.2201 5.2201 6.5830 6.5830 7.3212 7.3212 7.3976 7.3976 7.9510 7.9510 8.5756 8.5756 9.0530 9.0530 9.5067 9.5067 10.5188 10.5188 10.7613 10.7613 10.9169 10.9169 12.1145 12.1145 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 = 0.1429-0.6388 0.2963 ( 4057 PWs) bands (ev): -0.9003 -0.9003 -0.0770 -0.0770 3.1424 3.1424 3.5895 3.5895 5.3634 5.3634 6.1280 6.1280 6.4322 6.4322 7.0740 7.0740 7.4806 7.4806 8.6156 8.6156 8.9747 8.9747 9.1604 9.1604 10.4033 10.4033 10.9160 10.9160 11.8586 11.8586 12.0525 12.0525 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 = 0.1429-0.6388 0.5925 ( 4063 PWs) bands (ev): -0.2844 -0.2844 0.4691 0.4691 3.0543 3.0543 3.4980 3.4980 4.8551 4.8551 5.3641 5.3641 6.3214 6.3214 6.9469 6.9469 7.3495 7.3495 7.5902 7.5902 8.3455 8.3455 8.4956 8.4956 10.4988 10.4988 11.3265 11.3265 12.3899 12.3899 12.6255 12.6255 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 = 0.1429-0.6388 0.8888 ( 4068 PWs) bands (ev): 0.6868 0.6868 1.3054 1.3054 2.0023 2.0023 2.5100 2.5100 5.0629 5.0629 5.6759 5.6759 6.3658 6.3658 6.8577 6.8577 6.9700 6.9700 7.4438 7.4438 7.4859 7.4859 7.9101 7.9101 10.9867 10.9867 11.6357 11.6357 12.3495 12.3495 13.0414 13.0484 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 = 0.1429-0.3374 0.0000 ( 4054 PWs) bands (ev): -1.8206 -1.8206 -0.4979 -0.4979 2.4463 2.4463 5.1319 5.1319 5.9785 5.9785 7.0798 7.0798 7.4494 7.4494 7.4734 7.4734 7.8167 7.8167 8.2870 8.2870 8.7069 8.7069 10.3954 10.3954 10.6078 10.6078 10.8402 10.8402 11.2620 11.2620 11.5505 11.5505 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 = 0.1429-0.3374 0.2963 ( 4045 PWs) bands (ev): -1.5931 -1.5931 -0.2978 -0.2978 2.6227 2.6227 4.9505 4.9505 5.8065 5.8065 6.1721 6.1721 6.7578 6.7578 7.2120 7.2120 8.0779 8.0779 8.5541 8.5541 8.7757 8.7757 9.8935 9.8935 10.1528 10.1528 11.0979 11.0979 11.7486 11.7486 12.1073 12.1073 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 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3374 0.5925 ( 4057 PWs) bands (ev): -0.9250 -0.9250 0.2892 0.2892 2.7820 2.7820 3.6283 3.6283 4.7115 4.7115 6.2339 6.2339 6.9857 6.9857 7.2129 7.2129 7.3385 7.3385 8.2456 8.2456 8.6048 8.6048 9.3897 9.3897 10.6009 10.6009 10.9316 10.9316 11.7333 11.7333 12.5063 12.5063 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 = 0.1429-0.3374 0.8888 ( 4074 PWs) bands (ev): 0.1445 0.1445 1.2175 1.2175 1.5538 1.5538 2.4299 2.4299 4.9025 4.9025 5.9615 5.9615 6.9741 6.9741 7.3358 7.3358 7.5246 7.5246 7.9285 7.9285 8.1495 8.1495 8.8346 8.8346 10.5388 10.5388 11.3440 11.3440 12.1357 12.1357 12.2816 12.2816 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 = 0.1429-0.0360 0.0000 ( 4057 PWs) bands (ev): -2.1040 -2.1040 -0.4695 -0.4695 1.9997 1.9997 6.3854 6.3854 6.5407 6.5407 7.1408 7.1408 7.2706 7.2706 7.5706 7.5706 8.0346 8.0346 8.0799 8.0799 8.1092 8.1092 10.1933 10.1933 11.0208 11.0208 11.4762 11.4763 11.5469 11.5469 11.6940 11.6942 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0360 0.2963 ( 4030 PWs) bands (ev): -1.8701 -1.8701 -0.2707 -0.2707 2.2171 2.2171 5.2306 5.2306 5.8986 5.8986 6.9982 6.9982 7.2858 7.2858 7.5925 7.5925 7.9595 7.9595 7.9903 7.9903 8.9184 8.9184 10.0132 10.0132 10.5784 10.5784 10.8563 10.8563 11.3446 11.3446 12.0529 12.0530 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 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0360 0.5925 ( 4043 PWs) bands (ev): -1.1833 -1.1833 0.3148 0.3148 2.5741 2.5741 3.5250 3.5250 4.4635 4.4635 6.9911 6.9911 7.3560 7.3560 7.5917 7.5917 7.7449 7.7449 8.1091 8.1091 9.1368 9.1368 9.9697 9.9697 10.0705 10.0705 10.6233 10.6233 11.7039 11.7039 12.1501 12.1502 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 0.9998 0.9998 0.7332 0.7332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0360 0.8888 ( 4064 PWs) bands (ev): -0.0835 -0.0835 1.2523 1.2523 1.3594 1.3594 2.4738 2.4738 4.5210 4.5210 5.7740 5.7740 7.5504 7.5504 7.6080 7.6080 7.7373 7.7373 8.0698 8.0698 9.3451 9.3451 10.0843 10.0843 10.2329 10.2329 10.7431 10.7431 11.7903 11.7903 11.8427 11.8427 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 0.4996 0.4996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5308-0.0000 ( 4065 PWs) bands (ev): -1.2397 -1.2397 -0.0107 -0.0107 2.7420 2.7420 3.4222 3.4222 5.4925 5.4925 6.8398 6.8398 7.3185 7.3185 7.5855 7.5855 7.9630 7.9630 8.3598 8.3598 8.6481 8.6481 9.3263 9.3263 10.5953 10.5953 10.9451 10.9451 11.1599 11.1599 11.7636 11.7637 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 0.5308 0.2963 ( 4054 PWs) bands (ev): -1.0263 -1.0263 0.1699 0.1699 2.8379 2.8379 3.5590 3.5590 5.6428 5.6428 6.2163 6.2163 6.4954 6.4954 7.2179 7.2179 7.6726 7.6726 8.2995 8.2995 8.4817 8.4817 8.9194 8.9194 10.8218 10.8218 11.1998 11.1998 11.8421 11.8421 12.0136 12.0137 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 0.5308 0.5925 ( 4057 PWs) bands (ev): -0.4024 -0.4024 0.7006 0.7006 2.8202 2.8202 3.4953 3.4953 5.1909 5.1909 5.2264 5.2264 6.2497 6.2497 6.9454 6.9454 7.4869 7.4869 7.6213 7.6213 8.1493 8.1493 8.4443 8.4443 10.3115 10.3115 11.5067 11.5067 12.1591 12.1591 12.6670 12.6670 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 0.5308 0.8888 ( 4065 PWs) bands (ev): 0.5826 0.5826 1.5154 1.5154 1.8691 1.8691 2.6287 2.6287 5.0424 5.0424 5.5828 5.5828 6.0877 6.0877 6.8188 6.8188 7.0043 7.0043 7.3274 7.3274 7.8410 7.8410 8.1770 8.1770 10.4577 10.4577 11.1628 11.1628 12.6882 12.6882 13.1679 13.1680 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 0.8322-0.0000 ( 4070 PWs) bands (ev): -0.3767 -0.3767 0.4630 0.4630 1.4989 1.4989 3.8773 3.8773 4.6181 4.6181 6.4927 6.4927 6.9789 6.9789 7.2231 7.2231 8.2057 8.2057 8.5461 8.5461 8.9001 8.9001 9.0935 9.0935 10.4527 10.4527 11.1341 11.1341 11.4348 11.4348 11.7567 11.7567 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 0.8322 0.2963 ( 4070 PWs) bands (ev): -0.2053 -0.2053 0.6519 0.6519 1.6649 1.6649 3.7876 3.7876 4.8340 4.8340 6.2191 6.2191 6.8406 6.8406 7.1437 7.1437 7.5680 7.5680 8.0163 8.0163 8.1822 8.1822 8.5991 8.5991 10.5743 10.5743 11.6130 11.6130 11.6813 11.6813 12.1452 12.1453 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 0.8322 0.5925 ( 4060 PWs) bands (ev): 0.2884 0.2884 1.2062 1.2062 2.0852 2.0852 3.2154 3.2154 5.3740 5.3740 5.7531 5.7531 6.0729 6.0729 6.2139 6.2139 7.1060 7.1060 7.2805 7.2805 7.8786 7.8786 7.9536 7.9536 10.8606 10.8606 11.8516 11.8516 11.9873 11.9873 12.6828 12.6829 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 0.8322 0.8888 ( 4057 PWs) bands (ev): 1.0493 1.0493 1.9052 1.9052 2.1080 2.1080 2.7290 2.7290 4.5669 4.5669 5.0078 5.0078 6.0426 6.0426 6.2010 6.2010 6.8837 6.8837 7.0207 7.0207 7.7059 7.7059 7.7925 7.7925 11.3666 11.3666 11.7534 11.7534 12.7988 12.7988 13.1761 13.1762 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 1.1336-0.0000 ( 4062 PWs) bands (ev): -0.1484 -0.1484 0.1375 0.1375 1.5078 1.5078 4.2788 4.2788 4.5923 4.5923 5.9862 5.9862 6.9055 6.9055 6.9879 6.9879 8.3005 8.3005 8.7589 8.7589 9.1175 9.1175 9.7256 9.7256 9.7711 9.7711 11.3857 11.3857 11.4026 11.4026 11.8567 11.8567 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 1.1336 0.2963 ( 4065 PWs) bands (ev): 0.0051 0.0051 0.3300 0.3300 1.7072 1.7072 4.2261 4.2261 4.5484 4.5484 6.2493 6.2493 6.4844 6.4844 6.7668 6.7668 7.4902 7.4902 8.3835 8.3835 8.6623 8.6623 8.8873 8.8873 10.3811 10.3811 11.3760 11.3760 11.7683 11.7684 11.9886 11.9886 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 1.1336 0.5925 ( 4072 PWs) bands (ev): 0.4522 0.4522 0.8847 0.8847 2.2632 2.2632 3.3079 3.3079 5.0536 5.0536 5.3300 5.3300 6.4007 6.4007 6.6577 6.6577 7.0986 7.0986 7.1680 7.1680 7.8962 7.8962 8.0966 8.0966 11.2537 11.2537 11.6094 11.6094 11.9966 11.9966 12.1815 12.1815 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 1.1336 0.8888 ( 4062 PWs) bands (ev): 1.1450 1.1450 1.6084 1.6084 2.3976 2.3976 2.7289 2.7289 4.1387 4.1387 5.0478 5.0478 6.2410 6.2410 6.5716 6.5716 6.8588 6.8588 7.0643 7.0643 7.5868 7.5868 7.7490 7.7490 11.7269 11.7269 12.0289 12.0289 12.4165 12.4165 12.5609 12.5609 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 1.4351-0.0000 ( 4062 PWs) bands (ev): -0.9285 -0.9285 -0.5327 -0.5327 3.1657 3.1657 3.7949 3.7949 4.7308 4.7308 6.7478 6.7478 7.0806 7.0806 7.3225 7.3225 7.9497 7.9497 8.6215 8.6215 9.4586 9.4586 9.7009 9.7009 10.2213 10.2213 10.6870 10.6870 10.8461 10.8461 12.3493 12.3494 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 1.4351 0.2963 ( 4064 PWs) bands (ev): -0.7214 -0.7214 -0.3401 -0.3401 3.3196 3.3196 3.7824 3.7824 4.9463 4.9463 6.0325 6.0325 6.5819 6.5819 7.0369 7.0369 7.2889 7.2889 8.9162 8.9162 9.0999 9.0999 9.5606 9.5606 9.9701 9.9701 10.8990 10.8990 11.7087 11.7087 11.9782 11.9782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4351 0.5925 ( 4067 PWs) bands (ev): -0.1132 -0.1132 0.2192 0.2192 3.2597 3.2597 3.5000 3.5000 4.6073 4.6073 5.5683 5.5683 6.0924 6.0924 7.0696 7.0696 7.2219 7.2219 7.8436 7.8436 8.2267 8.2267 8.5209 8.5209 10.8318 10.8318 11.3298 11.3298 11.9515 11.9515 12.6764 12.6764 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 1.4351 0.8888 ( 4062 PWs) bands (ev): 0.8456 0.8456 1.0828 1.0828 2.1532 2.1532 2.3520 2.3520 5.0463 5.0463 5.9111 5.9111 6.5392 6.5392 6.7475 6.7475 6.9904 6.9904 7.3118 7.3118 7.5267 7.5267 7.6778 7.6778 11.6090 11.6090 11.9919 11.9919 12.1429 12.1429 12.5400 12.5401 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 = 0.2857-0.3734 0.0000 ( 4051 PWs) bands (ev): -1.6432 -1.6432 -0.8452 -0.8452 2.9597 2.9597 5.0391 5.0391 5.3483 5.3483 7.1539 7.1539 7.4766 7.4766 7.5314 7.5314 7.7771 7.7771 8.2117 8.2117 9.2265 9.2265 10.4069 10.4069 10.5623 10.5624 10.6331 10.6331 11.1356 11.1356 11.4807 11.4807 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 = 0.2857-0.3734 0.2963 ( 4051 PWs) bands (ev): -1.4217 -1.4217 -0.6320 -0.6320 3.0965 3.0965 4.9593 4.9593 5.2936 5.2936 6.2005 6.2005 6.5627 6.5627 7.2624 7.2624 8.0403 8.0403 8.7161 8.7161 9.1837 9.1837 9.7308 9.7308 10.2578 10.2578 10.8732 10.8732 11.7044 11.7044 12.0451 12.0451 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 = 0.2857-0.3734 0.5925 ( 4056 PWs) bands (ev): -0.7699 -0.7699 -0.0092 -0.0092 3.0427 3.0427 3.5469 3.5469 5.0051 5.0051 6.0025 6.0025 6.5062 6.5062 7.3829 7.3829 7.6218 7.6218 8.0803 8.0803 8.4770 8.4770 9.6042 9.6042 10.3588 10.3588 11.1857 11.1857 11.8866 11.8866 12.3041 12.3041 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 = 0.2857-0.3734 0.8888 ( 4062 PWs) bands (ev): 0.2781 0.2781 0.9711 0.9711 1.6765 1.6765 2.2278 2.2278 5.4134 5.4134 6.3890 6.3890 6.7808 6.7808 7.1239 7.1239 7.3976 7.3976 7.7393 7.7393 7.8669 7.8669 8.6566 8.6566 10.8432 10.8432 11.6596 11.6596 12.2595 12.2595 12.4982 12.4982 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 = 0.2857-0.0720 0.0000 ( 4045 PWs) bands (ev): -1.9573 -1.9573 -0.8302 -0.8302 2.4924 2.4924 5.6823 5.6823 6.5301 6.5301 7.0798 7.0798 7.3367 7.3367 7.5065 7.5065 8.0255 8.0255 8.2137 8.2137 8.4580 8.4580 10.2020 10.2020 10.9834 10.9834 11.4541 11.4542 11.5096 11.5096 11.5553 11.5553 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 = 0.2857-0.0720 0.2963 ( 4041 PWs) bands (ev): -1.7281 -1.7281 -0.6161 -0.6161 2.6786 2.6786 5.2178 5.2178 5.6192 5.6192 6.6321 6.6321 7.2499 7.2499 7.5445 7.5445 8.0755 8.0755 8.1792 8.1792 9.1045 9.1045 9.8770 9.8770 10.4795 10.4795 11.0468 11.0468 11.4134 11.4134 11.9788 11.9788 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 = 0.2857-0.0720 0.5925 ( 4050 PWs) bands (ev): -1.0546 -1.0546 0.0112 0.0112 2.8309 2.8309 3.5114 3.5114 4.6375 4.6375 6.6449 6.6449 7.3251 7.3251 7.6709 7.6709 7.7838 7.7838 8.1147 8.1147 8.8456 8.8456 9.6335 9.6335 10.4735 10.4735 10.7797 10.7797 11.6999 11.6999 11.9998 11.9998 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 = 0.2857-0.0720 0.8888 ( 4061 PWs) bands (ev): 0.0258 0.0258 1.0083 1.0083 1.4520 1.4520 2.2812 2.2812 4.9780 4.9780 6.1657 6.1657 7.2069 7.2069 7.5978 7.5978 7.7260 7.7260 7.8368 7.8368 8.9965 8.9965 9.8685 9.8685 9.9973 9.9973 10.7825 10.7825 11.9332 11.9333 12.2515 12.2515 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2294-0.0000 ( 4054 PWs) bands (ev): -1.8206 -1.8206 -0.4979 -0.4979 2.4463 2.4463 5.1319 5.1319 5.9785 5.9785 7.0798 7.0798 7.4494 7.4494 7.4734 7.4734 7.8167 7.8167 8.2870 8.2870 8.7069 8.7069 10.3954 10.3954 10.6078 10.6078 10.8402 10.8402 11.2620 11.2620 11.5505 11.5505 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 0.2294 0.2963 ( 4045 PWs) bands (ev): -1.5931 -1.5931 -0.2978 -0.2978 2.6227 2.6227 4.9505 4.9505 5.8065 5.8065 6.1721 6.1721 6.7578 6.7578 7.2120 7.2120 8.0779 8.0779 8.5541 8.5541 8.7757 8.7757 9.8935 9.8935 10.1528 10.1528 11.0979 11.0979 11.7486 11.7486 12.1073 12.1073 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 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2294 0.5925 ( 4057 PWs) bands (ev): -0.9250 -0.9250 0.2892 0.2892 2.7820 2.7820 3.6283 3.6283 4.7115 4.7115 6.2339 6.2339 6.9857 6.9857 7.2129 7.2129 7.3385 7.3385 8.2456 8.2456 8.6048 8.6048 9.3897 9.3897 10.6009 10.6009 10.9316 10.9316 11.7333 11.7333 12.5063 12.5063 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 0.2294 0.8888 ( 4074 PWs) bands (ev): 0.1445 0.1445 1.2175 1.2175 1.5538 1.5538 2.4299 2.4299 4.9025 4.9025 5.9615 5.9615 6.9741 6.9741 7.3358 7.3358 7.5246 7.5246 7.9285 7.9285 8.1495 8.1495 8.8346 8.8346 10.5388 10.5388 11.3440 11.3440 12.1357 12.1357 12.2816 12.2816 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 0.7962-0.0000 ( 4075 PWs) bands (ev): -0.3185 -0.3185 0.3660 0.3660 1.5114 1.5114 3.8750 3.8750 4.8923 4.8923 5.9652 5.9652 6.9831 6.9831 7.3344 7.3344 8.3747 8.3747 8.3973 8.3973 9.1253 9.1253 9.2218 9.2218 10.1740 10.1740 11.1338 11.1338 11.4498 11.4498 11.9168 11.9169 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7962 0.2963 ( 4071 PWs) bands (ev): -0.1502 -0.1502 0.5519 0.5519 1.6904 1.6904 3.8287 3.8287 4.9712 4.9712 5.9379 5.9379 6.7479 6.7479 7.1793 7.1793 7.4639 7.4639 8.1006 8.1006 8.3293 8.3293 8.8659 8.8659 10.4101 10.4101 11.3177 11.3177 11.8219 11.8219 12.3010 12.3010 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 0.7962 0.5925 ( 4068 PWs) bands (ev): 0.3342 0.3342 1.0942 1.0942 2.1631 2.1631 3.2381 3.2381 5.2124 5.2124 5.5898 5.5898 6.3271 6.3271 6.3591 6.3591 7.0707 7.0707 7.1092 7.1092 7.9616 7.9616 8.0513 8.0513 10.9145 10.9145 11.5799 11.5799 12.1467 12.1467 12.8439 12.8439 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 0.7962 0.8888 ( 4057 PWs) bands (ev): 1.0782 1.0782 1.7706 1.7706 2.2421 2.2421 2.7295 2.7295 4.3914 4.3914 5.0309 5.0309 6.0758 6.0758 6.4471 6.4471 6.7917 6.7917 7.0773 7.0773 7.6101 7.6101 7.7969 7.7969 11.5635 11.5635 11.8882 11.8882 12.5690 12.5690 12.9744 12.9745 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 1.0976-0.0000 ( 4072 PWs) bands (ev): -0.2188 -0.2188 0.2246 0.2246 1.5119 1.5119 4.0422 4.0422 4.8844 4.8844 5.8182 5.8182 6.9868 6.9868 7.1073 7.1073 8.3185 8.3185 8.6244 8.6244 9.1528 9.1528 9.5497 9.5497 9.9002 9.9002 11.2438 11.2438 11.4498 11.4498 12.0025 12.0025 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 1.0976 0.2963 ( 4070 PWs) bands (ev): -0.0573 -0.0573 0.4114 0.4114 1.7054 1.7054 4.0066 4.0066 4.8244 4.8244 5.9730 5.9730 6.7480 6.7480 6.8250 6.8250 7.4755 7.4755 8.3518 8.3518 8.4612 8.4612 8.9775 8.9775 10.3515 10.3515 11.2531 11.2531 11.9031 11.9032 12.1863 12.1867 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 1.0976 0.5925 ( 4069 PWs) bands (ev): 0.4079 0.4079 0.9545 0.9545 2.2369 2.2369 3.2819 3.2819 5.0942 5.0942 5.4071 5.4071 6.3965 6.3965 6.6111 6.6111 6.9917 6.9917 7.1608 7.1608 7.9598 7.9598 8.0818 8.0818 11.1427 11.1427 11.4556 11.4556 12.1160 12.1161 12.5446 12.5446 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 1.0976 0.8888 ( 4065 PWs) bands (ev): 1.1216 1.1216 1.6561 1.6561 2.3533 2.3533 2.7294 2.7294 4.2115 4.2115 5.0440 5.0440 6.1715 6.1715 6.6394 6.6394 6.7435 6.7435 7.0881 7.0881 7.5780 7.5780 7.7650 7.7650 11.7858 11.7858 11.9558 11.9558 12.3139 12.3139 12.8401 12.8402 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 1.3990-0.0000 ( 4062 PWs) bands (ev): -0.9285 -0.9285 -0.5327 -0.5327 3.1657 3.1657 3.7949 3.7949 4.7308 4.7308 6.7478 6.7478 7.0806 7.0806 7.3225 7.3225 7.9497 7.9497 8.6215 8.6215 9.4586 9.4586 9.7009 9.7009 10.2213 10.2213 10.6870 10.6870 10.8461 10.8461 12.3493 12.3494 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 1.3990 0.2963 ( 4064 PWs) bands (ev): -0.7214 -0.7214 -0.3401 -0.3401 3.3196 3.3196 3.7824 3.7824 4.9463 4.9463 6.0325 6.0325 6.5819 6.5819 7.0369 7.0369 7.2889 7.2889 8.9162 8.9162 9.0999 9.0999 9.5606 9.5606 9.9701 9.9701 10.8990 10.8990 11.7087 11.7087 11.9782 11.9782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.3990 0.5925 ( 4067 PWs) bands (ev): -0.1132 -0.1132 0.2192 0.2192 3.2597 3.2597 3.5000 3.5000 4.6073 4.6073 5.5683 5.5683 6.0924 6.0924 7.0696 7.0696 7.2219 7.2219 7.8436 7.8436 8.2267 8.2267 8.5209 8.5209 10.8318 10.8318 11.3298 11.3298 11.9515 11.9515 12.6764 12.6764 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 1.3990 0.8888 ( 4062 PWs) bands (ev): 0.8456 0.8456 1.0828 1.0828 2.1532 2.1532 2.3520 2.3520 5.0463 5.0463 5.9111 5.9111 6.5392 6.5392 6.7475 6.7475 6.9904 6.9904 7.3118 7.3118 7.5267 7.5267 7.6778 7.6778 11.6090 11.6090 11.9919 11.9919 12.1429 12.1429 12.5405 12.5408 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 1.7005-0.0000 ( 4050 PWs) bands (ev): -1.5025 -1.5025 -1.0513 -1.0513 3.2565 3.2565 4.8295 4.8295 5.1898 5.1898 7.2093 7.2093 7.4669 7.4669 7.5648 7.5648 7.7524 7.7524 8.1755 8.1755 9.4631 9.4631 10.3759 10.3759 10.4312 10.4312 10.5900 10.5900 11.2248 11.2248 11.4283 11.4283 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 1.7005 0.2963 ( 4056 PWs) bands (ev): -1.2881 -1.2881 -0.8285 -0.8285 3.3603 3.3603 4.9497 4.9497 5.0186 5.0186 6.2838 6.2838 6.4197 6.4197 7.3063 7.3063 7.9901 7.9901 8.8527 8.8527 9.4133 9.4133 9.4954 9.4954 10.5189 10.5189 10.5911 10.5911 11.8378 11.8378 11.8732 11.8732 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 1.7005 0.5925 ( 4055 PWs) bands (ev): -0.6544 -0.6544 -0.1809 -0.1809 3.2088 3.2088 3.4367 3.4367 5.4535 5.4535 5.5553 5.5553 6.3541 6.3541 7.4465 7.4465 7.9529 7.9529 7.9717 7.9717 8.2273 8.2273 9.8268 9.8268 10.0961 10.0961 11.4702 11.4702 11.9265 11.9265 12.2007 12.2007 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 0.2948 0.2948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.7005 0.8888 ( 4050 PWs) bands (ev): 0.3736 0.3736 0.8300 0.8300 1.7690 1.7690 2.1015 2.1015 5.8549 5.8549 6.3399 6.3399 6.7621 6.7621 7.0747 7.0747 7.2278 7.2278 7.5846 7.5846 7.8099 7.8099 8.6567 8.6567 10.8552 10.8552 11.8297 11.8297 12.2774 12.2774 12.6507 12.6508 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 = 0.4286-0.1080 0.0000 ( 4052 PWs) bands (ev): -1.7613 -1.7613 -1.1634 -1.1634 2.9481 2.9481 5.1124 5.1124 6.5651 6.5651 7.0382 7.0382 7.4037 7.4037 7.4692 7.4692 7.9450 7.9450 8.3194 8.3194 8.5684 8.5684 10.4034 10.4034 10.9577 10.9577 11.2557 11.2557 11.4964 11.4964 11.5709 11.5709 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 = 0.4286-0.1080 0.2963 ( 4058 PWs) bands (ev): -1.5411 -1.5411 -0.9348 -0.9348 3.0995 3.0995 4.9658 4.9658 5.6030 5.6030 6.3508 6.3508 7.2253 7.2253 7.5068 7.5068 8.1437 8.1437 8.3631 8.3631 9.1412 9.1412 9.7897 9.7897 10.6196 10.6196 11.1784 11.1784 11.2049 11.2049 11.7193 11.7193 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 = 0.4286-0.1080 0.5925 ( 4053 PWs) bands (ev): -0.8920 -0.8920 -0.2680 -0.2680 3.0875 3.0875 3.3604 3.3604 5.0721 5.0721 5.9547 5.9547 7.6148 7.6148 7.7543 7.7543 7.8189 7.8189 8.1161 8.1161 8.6284 8.6284 9.2402 9.2402 10.7890 10.7890 11.0082 11.0083 11.4778 11.4778 12.0582 12.0590 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 = 0.4286-0.1080 0.8888 ( 4066 PWs) bands (ev): 0.1575 0.1575 0.7812 0.7812 1.5662 1.5662 2.0952 2.0952 5.5321 5.5321 6.4590 6.4590 6.8126 6.8126 7.4285 7.4285 7.6422 7.6422 7.8573 7.8573 8.7212 8.7212 9.7223 9.7223 9.8209 9.8209 10.8334 10.8334 12.1508 12.1508 12.4433 12.4434 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 0.1934-0.0000 ( 4051 PWs) bands (ev): -1.6432 -1.6432 -0.8452 -0.8452 2.9597 2.9597 5.0391 5.0391 5.3483 5.3483 7.1539 7.1539 7.4766 7.4766 7.5314 7.5314 7.7771 7.7771 8.2117 8.2117 9.2265 9.2265 10.4069 10.4069 10.5623 10.5624 10.6331 10.6331 11.1356 11.1356 11.4807 11.4807 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 0.1934 0.2963 ( 4051 PWs) bands (ev): -1.4217 -1.4217 -0.6320 -0.6320 3.0965 3.0965 4.9593 4.9593 5.2936 5.2936 6.2005 6.2005 6.5627 6.5627 7.2624 7.2624 8.0403 8.0403 8.7161 8.7161 9.1837 9.1837 9.7308 9.7308 10.2578 10.2578 10.8732 10.8732 11.7044 11.7044 12.0451 12.0451 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 0.1934 0.5925 ( 4056 PWs) bands (ev): -0.7699 -0.7699 -0.0092 -0.0092 3.0427 3.0427 3.5469 3.5469 5.0051 5.0051 6.0025 6.0025 6.5062 6.5062 7.3829 7.3829 7.6218 7.6218 8.0803 8.0803 8.4770 8.4770 9.6042 9.6042 10.3588 10.3588 11.1857 11.1857 11.8866 11.8867 12.3041 12.3041 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 0.1934 0.8888 ( 4062 PWs) bands (ev): 0.2781 0.2781 0.9711 0.9711 1.6765 1.6765 2.2278 2.2278 5.4134 5.4134 6.3890 6.3890 6.7808 6.7808 7.1239 7.1239 7.3976 7.3976 7.7393 7.7393 7.8669 7.8669 8.6566 8.6566 10.8432 10.8432 11.6596 11.6596 12.2595 12.2595 12.4983 12.4984 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 0.4948-0.0000 ( 4057 PWs) bands (ev): -1.1108 -1.1108 -0.2639 -0.2639 3.0381 3.0381 3.4829 3.4829 5.2201 5.2201 6.5830 6.5830 7.3212 7.3212 7.3976 7.3976 7.9510 7.9510 8.5756 8.5756 9.0530 9.0530 9.5067 9.5067 10.5188 10.5188 10.7613 10.7613 10.9169 10.9169 12.1145 12.1145 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 0.4948 0.2963 ( 4057 PWs) bands (ev): -0.9003 -0.9003 -0.0770 -0.0770 3.1424 3.1424 3.5895 3.5895 5.3634 5.3634 6.1280 6.1280 6.4322 6.4322 7.0740 7.0740 7.4806 7.4806 8.6156 8.6156 8.9747 8.9747 9.1604 9.1604 10.4033 10.4033 10.9160 10.9160 11.8586 11.8586 12.0525 12.0525 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 0.4948 0.5925 ( 4063 PWs) bands (ev): -0.2844 -0.2844 0.4691 0.4691 3.0543 3.0543 3.4980 3.4980 4.8551 4.8551 5.3641 5.3641 6.3214 6.3214 6.9469 6.9469 7.3495 7.3495 7.5902 7.5902 8.3455 8.3455 8.4956 8.4956 10.4988 10.4988 11.3265 11.3265 12.3899 12.3899 12.6255 12.6255 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 0.4948 0.8888 ( 4068 PWs) bands (ev): 0.6868 0.6868 1.3054 1.3054 2.0023 2.0023 2.5100 2.5100 5.0629 5.0629 5.6759 5.6759 6.3658 6.3658 6.8577 6.8577 6.9700 6.9700 7.4438 7.4438 7.4859 7.4859 7.9101 7.9101 10.9867 10.9867 11.6357 11.6357 12.3495 12.3495 13.0419 13.0430 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 10.0842 ev ! total energy = -65.53869792 Ry Harris-Foulkes estimate = -65.53869793 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 28.52759482 Ry hartree contribution = 0.68239001 Ry xc contribution = -37.92307436 Ry ewald contribution = -56.82554811 Ry smearing contrib. (-TS) = -0.00006029 Ry convergence has been achieved in 10 iterations Writing output data file ZrSi2.save init_run : 4.46s CPU 4.56s WALL ( 1 calls) electrons : 99.66s CPU 101.29s WALL ( 1 calls) Called by init_run: wfcinit : 4.24s CPU 4.30s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 84.86s CPU 86.26s WALL ( 11 calls) sum_band : 14.28s CPU 14.42s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.52s CPU 0.53s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 2300 calls) cegterg : 79.60s CPU 80.64s WALL ( 1100 calls) Called by sum_band: sum_band:bec : 4.43s CPU 4.45s WALL ( 1100 calls) addusdens : 0.14s CPU 0.15s WALL ( 11 calls) Called by *egterg: h_psi : 58.12s CPU 58.99s WALL ( 5300 calls) s_psi : 2.90s CPU 3.02s WALL ( 5300 calls) g_psi : 0.11s CPU 0.10s WALL ( 4100 calls) cdiaghg : 16.87s CPU 16.94s WALL ( 5100 calls) cegterg:over : 1.58s CPU 1.65s WALL ( 4100 calls) cegterg:upda : 1.80s CPU 1.65s WALL ( 4100 calls) cegterg:last : 0.54s CPU 0.58s WALL ( 1175 calls) cdiaghg:chol : 1.06s CPU 1.01s WALL ( 5100 calls) cdiaghg:inve : 0.49s CPU 0.42s WALL ( 5100 calls) cdiaghg:para : 0.96s CPU 1.01s WALL ( 10200 calls) Called by h_psi: h_psi:vloc : 50.12s CPU 51.04s WALL ( 5300 calls) h_psi:vnl : 7.87s CPU 7.85s WALL ( 5300 calls) add_vuspsi : 3.93s CPU 3.92s WALL ( 5300 calls) General routines calbec : 4.97s CPU 4.96s WALL ( 6400 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) fftw : 54.70s CPU 55.83s WALL ( 504704 calls) Parallel routines fft_scatter : 16.17s CPU 16.32s WALL ( 504915 calls) PWSCF : 1m47.79s CPU 1m53.01s WALL This run was terminated on: 21:15:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=