Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:20 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 57 34 11 1543 727 129 Max 58 35 12 1545 737 131 Sum 2053 1249 399 55585 26371 4691 bravais-lattice index = 14 lattice parameter (alat) = 11.6860 a.u. unit-cell volume = 771.8995 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 11.685954 celldm(2)= 1.000000 celldm(3)= 0.673842 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.696238 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.696238 0.717811 0.000000 ) a(3) = ( 0.000000 0.000000 0.673842 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.969946 -0.000000 ) b(2) = ( 0.000000 1.393124 -0.000000 ) b(3) = ( 0.000000 0.000000 1.484027 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Ge 4.00 72.64000 Ge( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2473378), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4946757), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7420135), wk = 0.0046296 k( 5) = ( 0.0000000 0.2321874 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2321874 0.2473378), wk = 0.0092593 k( 7) = ( 0.0000000 0.2321874 0.4946757), wk = 0.0092593 k( 8) = ( 0.0000000 0.2321874 -0.7420135), wk = 0.0092593 k( 9) = ( 0.0000000 0.4643748 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4643748 0.2473378), wk = 0.0092593 k( 11) = ( 0.0000000 0.4643748 0.4946757), wk = 0.0092593 k( 12) = ( 0.0000000 0.4643748 -0.7420135), wk = 0.0092593 k( 13) = ( 0.0000000 -0.6965622 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.6965622 0.2473378), wk = 0.0092593 k( 15) = ( 0.0000000 -0.6965622 0.4946757), wk = 0.0092593 k( 16) = ( 0.0000000 -0.6965622 -0.7420135), wk = 0.0046296 k( 17) = ( 0.1666667 0.1616577 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1616577 0.2473378), wk = 0.0092593 k( 19) = ( 0.1666667 0.1616577 0.4946757), wk = 0.0092593 k( 20) = ( 0.1666667 0.1616577 -0.7420135), wk = 0.0092593 k( 21) = ( 0.1666667 0.3938451 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.3938451 0.2473378), wk = 0.0092593 k( 23) = ( 0.1666667 0.3938451 0.4946757), wk = 0.0092593 k( 24) = ( 0.1666667 0.3938451 -0.7420135), wk = 0.0092593 k( 25) = ( 0.1666667 0.6260325 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.6260325 0.2473378), wk = 0.0092593 k( 27) = ( 0.1666667 0.6260325 0.4946757), wk = 0.0092593 k( 28) = ( 0.1666667 0.6260325 -0.7420135), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5349045 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5349045 0.2473378), wk = 0.0092593 k( 31) = ( 0.1666667 -0.5349045 0.4946757), wk = 0.0092593 k( 32) = ( 0.1666667 -0.5349045 -0.7420135), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3027171 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3027171 0.2473378), wk = 0.0092593 k( 35) = ( 0.1666667 -0.3027171 0.4946757), wk = 0.0092593 k( 36) = ( 0.1666667 -0.3027171 -0.7420135), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0705297 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0705297 0.2473378), wk = 0.0092593 k( 39) = ( 0.1666667 -0.0705297 0.4946757), wk = 0.0092593 k( 40) = ( 0.1666667 -0.0705297 -0.7420135), wk = 0.0092593 k( 41) = ( 0.3333333 0.3233154 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.3233154 0.2473378), wk = 0.0092593 k( 43) = ( 0.3333333 0.3233154 0.4946757), wk = 0.0092593 k( 44) = ( 0.3333333 0.3233154 -0.7420135), wk = 0.0092593 k( 45) = ( 0.3333333 0.5555028 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.5555028 0.2473378), wk = 0.0092593 k( 47) = ( 0.3333333 0.5555028 0.4946757), wk = 0.0092593 k( 48) = ( 0.3333333 0.5555028 -0.7420135), wk = 0.0092593 k( 49) = ( 0.3333333 0.7876902 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.7876902 0.2473378), wk = 0.0092593 k( 51) = ( 0.3333333 0.7876902 0.4946757), wk = 0.0092593 k( 52) = ( 0.3333333 0.7876902 -0.7420135), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3732468 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3732468 0.2473378), wk = 0.0092593 k( 55) = ( 0.3333333 -0.3732468 0.4946757), wk = 0.0092593 k( 56) = ( 0.3333333 -0.3732468 -0.7420135), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1410594 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1410594 0.2473378), wk = 0.0092593 k( 59) = ( 0.3333333 -0.1410594 0.4946757), wk = 0.0092593 k( 60) = ( 0.3333333 -0.1410594 -0.7420135), wk = 0.0092593 k( 61) = ( 0.3333333 0.0911280 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.0911280 0.2473378), wk = 0.0092593 k( 63) = ( 0.3333333 0.0911280 0.4946757), wk = 0.0092593 k( 64) = ( 0.3333333 0.0911280 -0.7420135), wk = 0.0092593 k( 65) = ( -0.5000000 -0.4849731 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.4849731 0.2473378), wk = 0.0092593 k( 67) = ( -0.5000000 -0.4849731 0.4946757), wk = 0.0092593 k( 68) = ( -0.5000000 -0.4849731 -0.7420135), wk = 0.0046296 k( 69) = ( -0.5000000 -0.2527857 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.2527857 0.2473378), wk = 0.0092593 k( 71) = ( -0.5000000 -0.2527857 0.4946757), wk = 0.0092593 k( 72) = ( -0.5000000 -0.2527857 -0.7420135), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0205983 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0205983 0.2473378), wk = 0.0092593 k( 75) = ( -0.5000000 -0.0205983 0.4946757), wk = 0.0092593 k( 76) = ( -0.5000000 -0.0205983 -0.7420135), wk = 0.0092593 k( 77) = ( -0.5000000 -1.1815353 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.1815353 0.2473378), wk = 0.0092593 k( 79) = ( -0.5000000 -1.1815353 0.4946757), wk = 0.0092593 k( 80) = ( -0.5000000 -1.1815353 -0.7420135), wk = 0.0046296 k( 81) = ( 0.0000000 -0.2321874 0.2473378), wk = 0.0092593 k( 82) = ( 0.0000000 -0.2321874 0.4946757), wk = 0.0092593 k( 83) = ( 0.0000000 -0.4643748 0.2473378), wk = 0.0092593 k( 84) = ( 0.0000000 -0.4643748 0.4946757), wk = 0.0092593 k( 85) = ( -0.1666667 -0.1616577 0.2473378), wk = 0.0092593 k( 86) = ( -0.1666667 -0.1616577 0.4946757), wk = 0.0092593 k( 87) = ( -0.1666667 -0.3938451 0.2473378), wk = 0.0092593 k( 88) = ( -0.1666667 -0.3938451 0.4946757), wk = 0.0092593 k( 89) = ( -0.1666667 -0.6260325 0.2473378), wk = 0.0092593 k( 90) = ( -0.1666667 -0.6260325 0.4946757), wk = 0.0092593 k( 91) = ( -0.1666667 0.5349045 0.2473378), wk = 0.0092593 k( 92) = ( -0.1666667 0.5349045 0.4946757), wk = 0.0092593 k( 93) = ( -0.1666667 0.3027171 0.2473378), wk = 0.0092593 k( 94) = ( -0.1666667 0.3027171 0.4946757), wk = 0.0092593 k( 95) = ( -0.1666667 0.0705297 0.2473378), wk = 0.0092593 k( 96) = ( -0.1666667 0.0705297 0.4946757), wk = 0.0092593 k( 97) = ( -0.3333333 -0.3233154 0.2473378), wk = 0.0092593 k( 98) = ( -0.3333333 -0.3233154 0.4946757), wk = 0.0092593 k( 99) = ( -0.3333333 -0.5555028 0.2473378), wk = 0.0092593 k( 100) = ( -0.3333333 -0.5555028 0.4946757), wk = 0.0092593 k( 101) = ( -0.3333333 -0.7876902 0.2473378), wk = 0.0092593 k( 102) = ( -0.3333333 -0.7876902 0.4946757), wk = 0.0092593 k( 103) = ( -0.3333333 0.3732468 0.2473378), wk = 0.0092593 k( 104) = ( -0.3333333 0.3732468 0.4946757), wk = 0.0092593 k( 105) = ( -0.3333333 0.1410594 0.2473378), wk = 0.0092593 k( 106) = ( -0.3333333 0.1410594 0.4946757), wk = 0.0092593 k( 107) = ( -0.3333333 -0.0911280 0.2473378), wk = 0.0092593 k( 108) = ( -0.3333333 -0.0911280 0.4946757), wk = 0.0092593 k( 109) = ( 0.5000000 0.2527857 0.2473378), wk = 0.0092593 k( 110) = ( 0.5000000 0.2527857 0.4946757), wk = 0.0092593 k( 111) = ( 0.5000000 0.0205983 0.2473378), wk = 0.0092593 k( 112) = ( 0.5000000 0.0205983 0.4946757), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 43) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 44) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 81) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0092593 k( 82) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0092593 k( 83) = ( 0.0000000 -0.3333333 0.1666667), wk = 0.0092593 k( 84) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0092593 k( 85) = ( -0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 86) = ( -0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 87) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 88) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 89) = ( -0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 90) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 91) = ( -0.1666667 0.5000000 0.1666667), wk = 0.0092593 k( 92) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0092593 k( 93) = ( -0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 94) = ( -0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 95) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 96) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 97) = ( -0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 98) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 99) = ( -0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 100) = ( -0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 101) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 102) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 103) = ( -0.3333333 0.5000000 0.1666667), wk = 0.0092593 k( 104) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0092593 k( 105) = ( -0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 106) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 107) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 108) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 109) = ( 0.5000000 -0.1666667 0.1666667), wk = 0.0092593 k( 110) = ( 0.5000000 -0.1666667 0.3333333), wk = 0.0092593 k( 111) = ( 0.5000000 -0.3333333 0.1666667), wk = 0.0092593 k( 112) = ( 0.5000000 -0.3333333 0.3333333), wk = 0.0092593 Dense grid: 55585 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 26371 G-vectors FFT dimensions: ( 48, 48, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 196, 36) NL pseudopotentials 0.14 Mb ( 98, 96) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1545) G-vector shells 0.01 Mb ( 789) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 196, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 27.98340, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 3.1 total cpu time spent up to now is 17.8 secs total energy = -164.13905785 Ry Harris-Foulkes estimate = -164.19836569 Ry estimated scf accuracy < 0.11120231 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 3.5 total cpu time spent up to now is 25.3 secs total energy = -164.15001617 Ry Harris-Foulkes estimate = -164.20263767 Ry estimated scf accuracy < 0.10380031 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 2.1 total cpu time spent up to now is 31.0 secs total energy = -164.17493064 Ry Harris-Foulkes estimate = -164.17608041 Ry estimated scf accuracy < 0.00373082 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 3.8 total cpu time spent up to now is 38.4 secs total energy = -164.17572804 Ry Harris-Foulkes estimate = -164.17584852 Ry estimated scf accuracy < 0.00028915 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 3.5 total cpu time spent up to now is 45.0 secs total energy = -164.17576787 Ry Harris-Foulkes estimate = -164.17577406 Ry estimated scf accuracy < 0.00001762 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-08, avg # of iterations = 2.9 total cpu time spent up to now is 51.7 secs total energy = -164.17577217 Ry Harris-Foulkes estimate = -164.17577238 Ry estimated scf accuracy < 0.00000092 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 2.4 total cpu time spent up to now is 57.5 secs total energy = -164.17577236 Ry Harris-Foulkes estimate = -164.17577238 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 2.8 total cpu time spent up to now is 64.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3299 PWs) bands (ev): -27.9649 -27.9649 -27.9185 -27.9185 -10.8661 -10.8661 -10.6914 -10.6914 -9.8075 -9.8075 -9.6466 -9.6466 -9.5826 -9.5826 -9.4838 -9.4838 -2.5772 -2.5772 1.5153 1.5153 5.4562 5.4562 5.7460 5.7460 6.1776 6.1776 7.3924 7.3924 8.5629 8.5629 8.7698 8.7698 9.8411 9.8411 10.3825 10.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2473 ( 3270 PWs) bands (ev): -27.9600 -27.9600 -27.9198 -27.9198 -10.8610 -10.8610 -10.7107 -10.7107 -9.7957 -9.7957 -9.6617 -9.6617 -9.5922 -9.5922 -9.5241 -9.5241 -2.3347 -2.3347 1.3823 1.3823 4.9773 4.9773 5.6726 5.6726 5.7835 5.7835 7.9195 7.9195 8.5907 8.5907 8.7131 8.7131 9.3467 9.3467 9.8357 9.8357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4947 ( 3310 PWs) bands (ev): -27.9479 -27.9479 -27.9246 -27.9246 -10.8448 -10.8448 -10.7594 -10.7594 -9.7666 -9.7666 -9.6807 -9.6807 -9.6285 -9.6285 -9.5962 -9.5962 -1.6378 -1.6378 0.6284 0.6284 4.5221 4.5221 5.9119 5.9119 5.9991 5.9991 6.9659 6.9659 7.4103 7.4103 8.4818 8.4818 9.6289 9.6289 10.3220 10.3220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7420 ( 3320 PWs) bands (ev): -27.9344 -27.9344 -27.9344 -27.9344 -10.8113 -10.8113 -10.8113 -10.8113 -9.7221 -9.7221 -9.7221 -9.7221 -9.6365 -9.6365 -9.6365 -9.6365 -0.5747 -0.5747 -0.5747 -0.5747 5.2114 5.2114 5.2114 5.2114 6.2856 6.2856 6.2856 6.2856 7.6217 7.6217 7.6217 7.6217 10.3114 10.3114 10.3114 10.3115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9657 0.9657 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2322-0.0000 ( 3283 PWs) bands (ev): -27.9628 -27.9628 -27.9200 -27.9200 -10.8606 -10.8606 -10.7065 -10.7065 -9.7998 -9.7998 -9.6526 -9.6526 -9.5991 -9.5991 -9.4896 -9.4896 -2.4635 -2.4635 1.5891 1.5891 4.7537 4.7537 6.0717 6.0717 6.2834 6.2834 7.2443 7.2443 8.0831 8.0831 9.1176 9.1176 10.0551 10.0551 10.4150 10.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2322 0.2473 ( 3289 PWs) bands (ev): -27.9581 -27.9581 -27.9211 -27.9211 -10.8567 -10.8567 -10.7239 -10.7239 -9.7907 -9.7907 -9.6648 -9.6648 -9.6119 -9.6119 -9.5236 -9.5236 -2.2371 -2.2371 1.4114 1.4114 4.8522 4.8522 5.1566 5.1566 6.2669 6.2669 7.2952 7.2952 8.6696 8.6696 9.2890 9.2890 9.5459 9.5459 9.8062 9.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2322 0.4947 ( 3304 PWs) bands (ev): -27.9467 -27.9467 -27.9252 -27.9252 -10.8439 -10.8439 -10.7681 -10.7681 -9.7699 -9.7699 -9.6841 -9.6841 -9.6444 -9.6444 -9.5846 -9.5846 -1.5816 -1.5816 0.6055 0.6055 4.5843 4.5843 5.6031 5.6031 6.0053 6.0053 6.8700 6.8700 7.6498 7.6498 8.5968 8.5968 10.0435 10.0435 10.6378 10.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7815 0.7815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2322-0.7420 ( 3300 PWs) bands (ev): -27.9341 -27.9341 -27.9341 -27.9341 -10.8170 -10.8170 -10.8128 -10.8128 -9.7430 -9.7430 -9.7217 -9.7217 -9.6382 -9.6382 -9.6222 -9.6222 -0.5703 -0.5703 -0.5674 -0.5674 5.1924 5.1924 5.1947 5.1947 6.2404 6.2404 6.2559 6.2559 7.7812 7.7812 7.8084 7.8084 10.3838 10.3838 10.3959 10.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4644-0.0000 ( 3291 PWs) bands (ev): -27.9581 -27.9581 -27.9235 -27.9235 -10.8476 -10.8476 -10.7399 -10.7399 -9.7841 -9.7841 -9.6758 -9.6758 -9.6162 -9.6162 -9.5028 -9.5028 -2.2333 -2.2333 1.7454 1.7454 4.2581 4.2581 5.8688 5.8688 6.0845 6.0845 6.8007 6.8007 8.3077 8.3077 9.4738 9.4738 9.6209 9.6209 10.4099 10.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4644 0.2473 ( 3293 PWs) bands (ev): -27.9540 -27.9540 -27.9240 -27.9240 -10.8464 -10.8464 -10.7529 -10.7529 -9.7836 -9.7836 -9.6765 -9.6765 -9.6352 -9.6352 -9.5281 -9.5281 -2.0395 -2.0395 1.4634 1.4634 4.4600 4.4600 5.1922 5.1922 6.1553 6.1553 6.7723 6.7723 8.6085 8.6085 9.4159 9.4159 9.6316 9.6316 10.4139 10.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4644 0.4947 ( 3299 PWs) bands (ev): -27.9440 -27.9440 -27.9267 -27.9267 -10.8409 -10.8409 -10.7867 -10.7867 -9.7794 -9.7794 -9.7006 -9.7006 -9.6488 -9.6488 -9.5759 -9.5759 -1.4674 -1.4674 0.5590 0.5590 4.6959 4.6959 5.3684 5.3684 5.8400 5.8400 6.7282 6.7282 7.8632 7.8632 8.7227 8.7227 10.3918 10.3918 11.0163 11.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4644-0.7420 ( 3310 PWs) bands (ev): -27.9335 -27.9335 -27.9335 -27.9335 -10.8241 -10.8241 -10.8199 -10.8199 -9.7610 -9.7610 -9.7434 -9.7434 -9.6247 -9.6247 -9.6124 -9.6124 -0.5569 -0.5569 -0.5542 -0.5542 5.1687 5.1687 5.1742 5.1742 6.1776 6.1776 6.1878 6.1878 8.0250 8.0250 8.0519 8.0519 10.6185 10.6185 10.6289 10.6289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6966 0.0000 ( 3286 PWs) bands (ev): -27.9554 -27.9554 -27.9257 -27.9257 -10.8387 -10.8387 -10.7595 -10.7595 -9.7756 -9.7756 -9.6941 -9.6941 -9.6154 -9.6154 -9.5112 -9.5112 -2.1170 -2.1170 1.8303 1.8303 4.1335 4.1335 5.6997 5.6997 5.8019 5.8019 6.7346 6.7346 8.4473 8.4473 9.2590 9.2590 9.5538 9.5538 10.9191 10.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6966 0.2473 ( 3294 PWs) bands (ev): -27.9516 -27.9516 -27.9258 -27.9258 -10.8392 -10.8392 -10.7699 -10.7699 -9.7817 -9.7817 -9.6880 -9.6880 -9.6362 -9.6362 -9.5327 -9.5327 -1.9396 -1.9396 1.4859 1.4859 4.3507 4.3507 5.2696 5.2696 5.8839 5.8839 6.6546 6.6546 8.5596 8.5596 9.2841 9.2841 9.5966 9.5966 10.7028 10.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6966 0.4947 ( 3306 PWs) bands (ev): -27.9425 -27.9425 -27.9276 -27.9276 -10.8381 -10.8381 -10.7973 -10.7973 -9.7853 -9.7853 -9.7109 -9.7109 -9.6449 -9.6449 -9.5743 -9.5743 -1.4094 -1.4094 0.5351 0.5351 4.7453 4.7453 5.3369 5.3369 5.7357 5.7357 6.6738 6.6738 7.8388 7.8388 8.7420 8.7420 10.6223 10.6223 10.8797 10.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6966-0.7420 ( 3304 PWs) bands (ev): -27.9333 -27.9333 -27.9333 -27.9333 -10.8255 -10.8255 -10.8255 -10.8255 -9.7615 -9.7615 -9.7615 -9.7615 -9.6135 -9.6135 -9.6135 -9.6135 -0.5481 -0.5481 -0.5481 -0.5481 5.1681 5.1681 5.1681 5.1681 6.1458 6.1458 6.1458 6.1458 8.0959 8.0959 8.0959 8.0959 11.1961 11.1961 11.1962 11.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1617-0.0000 ( 3283 PWs) bands (ev): -27.9628 -27.9628 -27.9200 -27.9200 -10.8606 -10.8606 -10.7065 -10.7065 -9.7998 -9.7998 -9.6526 -9.6526 -9.5991 -9.5991 -9.4896 -9.4896 -2.4635 -2.4635 1.5891 1.5891 4.7537 4.7537 6.0717 6.0717 6.2834 6.2834 7.2443 7.2443 8.0831 8.0831 9.1176 9.1176 10.0552 10.0552 10.4150 10.4154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1617 0.2473 ( 3289 PWs) bands (ev): -27.9581 -27.9581 -27.9211 -27.9211 -10.8567 -10.8567 -10.7239 -10.7239 -9.7907 -9.7907 -9.6648 -9.6648 -9.6119 -9.6119 -9.5236 -9.5236 -2.2371 -2.2371 1.4114 1.4114 4.8522 4.8522 5.1566 5.1566 6.2669 6.2669 7.2952 7.2952 8.6696 8.6696 9.2890 9.2890 9.5459 9.5459 9.8062 9.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1617 0.4947 ( 3304 PWs) bands (ev): -27.9467 -27.9467 -27.9252 -27.9252 -10.8439 -10.8439 -10.7681 -10.7681 -9.7699 -9.7699 -9.6841 -9.6841 -9.6444 -9.6444 -9.5846 -9.5846 -1.5816 -1.5816 0.6055 0.6055 4.5843 4.5843 5.6031 5.6031 6.0053 6.0053 6.8700 6.8700 7.6498 7.6498 8.5968 8.5968 10.0435 10.0435 10.6378 10.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7815 0.7815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1617-0.7420 ( 3300 PWs) bands (ev): -27.9341 -27.9341 -27.9341 -27.9341 -10.8170 -10.8170 -10.8128 -10.8128 -9.7430 -9.7430 -9.7217 -9.7217 -9.6382 -9.6382 -9.6222 -9.6222 -0.5703 -0.5703 -0.5674 -0.5674 5.1924 5.1924 5.1947 5.1947 6.2404 6.2404 6.2559 6.2559 7.7812 7.7812 7.8084 7.8084 10.3838 10.3838 10.3959 10.3959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.3938-0.0000 ( 3285 PWs) bands (ev): -27.9598 -27.9598 -27.9218 -27.9218 -10.8540 -10.8540 -10.7325 -10.7325 -9.7901 -9.7901 -9.6728 -9.6728 -9.6197 -9.6197 -9.4943 -9.4943 -2.2572 -2.2572 1.8146 1.8146 4.0681 4.0681 5.8880 5.8880 6.4451 6.4451 6.4964 6.4964 8.3841 8.3841 9.5879 9.5879 10.2026 10.2031 10.3475 10.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3938 0.2473 ( 3287 PWs) bands (ev): -27.9555 -27.9555 -27.9225 -27.9225 -10.8514 -10.8514 -10.7462 -10.7462 -9.7851 -9.7851 -9.6805 -9.6805 -9.6316 -9.6316 -9.5254 -9.5254 -2.0629 -2.0629 1.4958 1.4958 4.3590 4.3590 5.1982 5.1982 6.3819 6.3819 6.6204 6.6204 8.6792 8.6792 9.3694 9.3694 9.8097 9.8097 10.5768 10.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3938 0.4947 ( 3298 PWs) bands (ev): -27.9449 -27.9449 -27.9259 -27.9259 -10.8425 -10.8425 -10.7819 -10.7819 -9.7753 -9.7753 -9.6927 -9.6927 -9.6558 -9.6558 -9.5829 -9.5829 -1.4895 -1.4895 0.5512 0.5512 4.9110 4.9110 5.1295 5.1295 5.9716 5.9716 6.7032 6.7032 7.9642 7.9642 8.6455 8.6455 10.0939 10.0939 11.0127 11.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3938-0.7420 ( 3298 PWs) bands (ev): -27.9336 -27.9336 -27.9336 -27.9336 -10.8230 -10.8230 -10.8171 -10.8171 -9.7668 -9.7668 -9.7054 -9.7054 -9.6638 -9.6638 -9.6088 -9.6088 -0.5749 -0.5749 -0.5740 -0.5740 5.2944 5.2944 5.3187 5.3187 6.1000 6.1000 6.1072 6.1072 8.0514 8.0514 8.0956 8.0956 10.2199 10.2199 10.2303 10.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6260-0.0000 ( 3287 PWs) bands (ev): -27.9554 -27.9554 -27.9257 -27.9257 -10.8393 -10.8393 -10.7589 -10.7589 -9.7744 -9.7744 -9.6950 -9.6950 -9.6165 -9.6165 -9.5105 -9.5105 -2.1179 -2.1179 1.8546 1.8546 4.0055 4.0055 5.7704 5.7704 6.0175 6.0175 6.5765 6.5765 8.4668 8.4668 9.3337 9.3337 9.6775 9.6775 10.3041 10.3041 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6260 0.2473 ( 3301 PWs) bands (ev): -27.9516 -27.9516 -27.9258 -27.9258 -10.8395 -10.8395 -10.7695 -10.7695 -9.7806 -9.7806 -9.6925 -9.6925 -9.6318 -9.6318 -9.5338 -9.5338 -1.9404 -1.9404 1.4988 1.4988 4.2743 4.2743 5.1936 5.1936 6.1914 6.1914 6.5582 6.5582 8.5412 8.5412 9.1920 9.1920 9.6223 9.6223 10.5517 10.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6260 0.4947 ( 3296 PWs) bands (ev): -27.9425 -27.9425 -27.9276 -27.9276 -10.8381 -10.8381 -10.7973 -10.7973 -9.7876 -9.7876 -9.7059 -9.7059 -9.6478 -9.6478 -9.5740 -9.5740 -1.4099 -1.4099 0.5380 0.5380 4.8207 4.8207 5.0762 5.0762 5.9241 5.9241 6.6791 6.6791 8.0170 8.0170 8.6666 8.6666 10.1913 10.1913 10.9027 10.9027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6260-0.7420 ( 3310 PWs) bands (ev): -27.9333 -27.9333 -27.9333 -27.9333 -10.8272 -10.8272 -10.8238 -10.8238 -9.7846 -9.7846 -9.7282 -9.7282 -9.6455 -9.6455 -9.5915 -9.5915 -0.5515 -0.5515 -0.5442 -0.5442 5.1423 5.1423 5.1764 5.1764 6.1246 6.1246 6.1311 6.1311 8.2304 8.2304 8.2547 8.2547 10.7303 10.7303 10.7586 10.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5349 0.0000 ( 3299 PWs) bands (ev): -27.9541 -27.9541 -27.9275 -27.9275 -10.8322 -10.8322 -10.7574 -10.7574 -9.7687 -9.7687 -9.6852 -9.6852 -9.6081 -9.6081 -9.5209 -9.5209 -2.1862 -2.1862 1.6491 1.6491 4.4710 4.4710 5.8351 5.8351 6.0544 6.0544 6.9592 6.9592 8.0047 8.0047 9.1625 9.1625 9.4840 9.4840 10.3093 10.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5349 0.2473 ( 3304 PWs) bands (ev): -27.9505 -27.9505 -27.9275 -27.9275 -10.8340 -10.8340 -10.7688 -10.7688 -9.7783 -9.7783 -9.6813 -9.6813 -9.6285 -9.6285 -9.5367 -9.5367 -1.9931 -1.9931 1.4171 1.4171 4.6106 4.6106 5.0219 5.0219 6.1918 6.1918 6.9050 6.9050 8.4550 8.4550 9.1137 9.1137 9.6077 9.6077 10.4243 10.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5349 0.4947 ( 3299 PWs) bands (ev): -27.9420 -27.9420 -27.9287 -27.9287 -10.8359 -10.8359 -10.7980 -10.7980 -9.7888 -9.7888 -9.7117 -9.7117 -9.6344 -9.6344 -9.5659 -9.5659 -1.4231 -1.4231 0.5787 0.5787 4.5117 4.5117 5.2476 5.2476 5.9306 5.9306 6.7880 6.7880 7.9340 7.9340 8.9095 8.9095 10.1746 10.1746 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5349-0.7420 ( 3294 PWs) bands (ev): -27.9335 -27.9335 -27.9335 -27.9335 -10.8263 -10.8263 -10.8255 -10.8255 -9.7816 -9.7816 -9.7490 -9.7490 -9.6199 -9.6199 -9.5844 -9.5844 -0.5214 -0.5214 -0.5114 -0.5114 4.9196 4.9196 4.9413 4.9413 6.2668 6.2668 6.2743 6.2743 8.2544 8.2544 8.2550 8.2550 10.6089 10.6089 10.6249 10.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3027 0.0000 ( 3287 PWs) bands (ev): -27.9580 -27.9580 -27.9249 -27.9249 -10.8424 -10.8424 -10.7275 -10.7275 -9.7779 -9.7779 -9.6580 -9.6580 -9.5984 -9.5984 -9.5143 -9.5143 -2.3868 -2.3868 1.4473 1.4473 5.0874 5.0874 6.0289 6.0289 6.2327 6.2327 7.3502 7.3502 8.0526 8.0526 8.7615 8.7615 9.9278 9.9278 9.9623 9.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3027 0.2473 ( 3290 PWs) bands (ev): -27.9539 -27.9539 -27.9253 -27.9253 -10.8425 -10.8425 -10.7432 -10.7432 -9.7802 -9.7802 -9.6581 -9.6581 -9.6252 -9.6252 -9.5304 -9.5304 -2.1644 -2.1644 1.3387 1.3387 4.6798 4.6798 5.4031 5.4031 6.3169 6.3169 7.4130 7.4130 8.4388 8.4388 9.0975 9.0975 9.6451 9.6451 9.8057 9.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3027 0.4947 ( 3300 PWs) bands (ev): -27.9442 -27.9442 -27.9277 -27.9277 -10.8395 -10.8395 -10.7824 -10.7824 -9.7818 -9.7818 -9.6992 -9.6992 -9.6335 -9.6335 -9.5620 -9.5620 -1.5181 -1.5181 0.6343 0.6343 4.2442 4.2442 5.6805 5.6805 5.9738 5.9738 6.9666 6.9666 7.7861 7.7861 8.8840 8.8840 9.9641 9.9641 10.7700 10.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.3027-0.7420 ( 3304 PWs) bands (ev): -27.9341 -27.9341 -27.9341 -27.9341 -10.8224 -10.8224 -10.8200 -10.8200 -9.7625 -9.7625 -9.7528 -9.7528 -9.6062 -9.6062 -9.5925 -9.5925 -0.5186 -0.5186 -0.5121 -0.5121 4.8645 4.8645 4.8734 4.8734 6.3603 6.3603 6.3680 6.3680 8.1167 8.1167 8.1256 8.1256 10.6317 10.6317 10.6417 10.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0705-0.0000 ( 3277 PWs) bands (ev): -27.9621 -27.9621 -27.9214 -27.9214 -10.8554 -10.8554 -10.7037 -10.7037 -9.7939 -9.7939 -9.6470 -9.6470 -9.5855 -9.5855 -9.4999 -9.4999 -2.5252 -2.5252 1.4247 1.4247 5.6685 5.6685 5.7826 5.7826 6.1557 6.1557 7.4371 7.4371 8.4857 8.4857 8.6801 8.6801 9.5510 9.5510 10.3163 10.3163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0705 0.2473 ( 3298 PWs) bands (ev): -27.9575 -27.9575 -27.9223 -27.9223 -10.8529 -10.8529 -10.7221 -10.7221 -9.7882 -9.7882 -9.6547 -9.6547 -9.6073 -9.6073 -9.5257 -9.5257 -2.2861 -2.2861 1.3361 1.3361 4.7588 4.7588 5.8208 5.8208 6.0390 6.0390 8.0104 8.0104 8.2412 8.2412 8.8823 8.8823 9.1001 9.1001 10.1928 10.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0705 0.4947 ( 3308 PWs) bands (ev): -27.9464 -27.9464 -27.9261 -27.9261 -10.8428 -10.8428 -10.7682 -10.7682 -9.7753 -9.7753 -9.6801 -9.6801 -9.6421 -9.6421 -9.5700 -9.5700 -1.5969 -1.5969 0.6477 0.6477 4.2802 4.2802 5.9526 5.9526 6.0285 6.0285 7.0369 7.0369 7.5003 7.5003 8.6675 8.6675 9.6392 9.6392 10.3658 10.3658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0705-0.7420 ( 3306 PWs) bands (ev): -27.9344 -27.9344 -27.9344 -27.9344 -10.8156 -10.8156 -10.8156 -10.8156 -9.7424 -9.7424 -9.7424 -9.7424 -9.6123 -9.6123 -9.6123 -9.6123 -0.5412 -0.5412 -0.5412 -0.5412 4.9941 4.9941 4.9941 4.9941 6.3488 6.3488 6.3488 6.3488 7.8712 7.8712 7.8712 7.8712 10.4415 10.4415 10.4415 10.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3233-0.0000 ( 3291 PWs) bands (ev): -27.9581 -27.9581 -27.9235 -27.9235 -10.8476 -10.8476 -10.7399 -10.7399 -9.7841 -9.7841 -9.6758 -9.6758 -9.6162 -9.6162 -9.5028 -9.5028 -2.2333 -2.2333 1.7454 1.7454 4.2581 4.2581 5.8688 5.8688 6.0845 6.0845 6.8007 6.8007 8.3077 8.3077 9.4738 9.4738 9.6209 9.6209 10.4098 10.4100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3233 0.2473 ( 3293 PWs) bands (ev): -27.9540 -27.9540 -27.9240 -27.9240 -10.8464 -10.8464 -10.7529 -10.7529 -9.7836 -9.7836 -9.6765 -9.6765 -9.6352 -9.6352 -9.5281 -9.5281 -2.0395 -2.0395 1.4634 1.4634 4.4600 4.4600 5.1922 5.1922 6.1553 6.1553 6.7723 6.7723 8.6085 8.6085 9.4159 9.4159 9.6316 9.6316 10.4139 10.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3233 0.4947 ( 3299 PWs) bands (ev): -27.9440 -27.9440 -27.9267 -27.9267 -10.8409 -10.8409 -10.7867 -10.7867 -9.7794 -9.7794 -9.7006 -9.7006 -9.6488 -9.6488 -9.5759 -9.5759 -1.4674 -1.4674 0.5590 0.5590 4.6959 4.6959 5.3684 5.3684 5.8400 5.8400 6.7282 6.7282 7.8632 7.8632 8.7227 8.7227 10.3918 10.3918 11.0162 11.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3233-0.7420 ( 3310 PWs) bands (ev): -27.9335 -27.9335 -27.9335 -27.9335 -10.8241 -10.8241 -10.8199 -10.8199 -9.7610 -9.7610 -9.7434 -9.7434 -9.6247 -9.6247 -9.6124 -9.6124 -0.5569 -0.5569 -0.5542 -0.5542 5.1687 5.1687 5.1742 5.1742 6.1776 6.1776 6.1878 6.1878 8.0250 8.0250 8.0519 8.0519 10.6185 10.6185 10.6289 10.6289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5555-0.0000 ( 3287 PWs) bands (ev): -27.9554 -27.9554 -27.9257 -27.9257 -10.8393 -10.8393 -10.7589 -10.7589 -9.7744 -9.7744 -9.6950 -9.6950 -9.6165 -9.6165 -9.5105 -9.5105 -2.1179 -2.1179 1.8546 1.8546 4.0055 4.0055 5.7704 5.7704 6.0175 6.0175 6.5765 6.5765 8.4668 8.4668 9.3337 9.3337 9.6775 9.6775 10.3041 10.3041 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5555 0.2473 ( 3301 PWs) bands (ev): -27.9516 -27.9516 -27.9258 -27.9258 -10.8395 -10.8395 -10.7695 -10.7695 -9.7806 -9.7806 -9.6925 -9.6925 -9.6318 -9.6318 -9.5338 -9.5338 -1.9404 -1.9404 1.4988 1.4988 4.2743 4.2743 5.1936 5.1936 6.1914 6.1914 6.5582 6.5582 8.5412 8.5412 9.1920 9.1920 9.6223 9.6223 10.5517 10.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5555 0.4947 ( 3296 PWs) bands (ev): -27.9425 -27.9425 -27.9276 -27.9276 -10.8381 -10.8381 -10.7973 -10.7973 -9.7876 -9.7876 -9.7059 -9.7059 -9.6478 -9.6478 -9.5740 -9.5740 -1.4099 -1.4099 0.5380 0.5380 4.8207 4.8207 5.0762 5.0762 5.9241 5.9241 6.6791 6.6791 8.0170 8.0170 8.6666 8.6666 10.1912 10.1913 10.9027 10.9027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5555-0.7420 ( 3310 PWs) bands (ev): -27.9333 -27.9333 -27.9333 -27.9333 -10.8272 -10.8272 -10.8238 -10.8238 -9.7846 -9.7846 -9.7282 -9.7282 -9.6455 -9.6455 -9.5915 -9.5915 -0.5515 -0.5515 -0.5442 -0.5442 5.1423 5.1423 5.1764 5.1764 6.1246 6.1246 6.1311 6.1311 8.2304 8.2304 8.2547 8.2547 10.7303 10.7303 10.7586 10.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7877-0.0000 ( 3293 PWs) bands (ev): -27.9516 -27.9516 -27.9301 -27.9301 -10.8216 -10.8216 -10.7691 -10.7691 -9.7579 -9.7579 -9.6929 -9.6929 -9.6033 -9.6033 -9.5308 -9.5308 -2.1630 -2.1630 1.6177 1.6177 4.4570 4.4570 5.8243 5.8243 6.4860 6.4860 6.7029 6.7029 7.8748 7.8748 8.9200 8.9200 9.5596 9.5596 10.3148 10.3149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7877 0.2473 ( 3297 PWs) bands (ev): -27.9483 -27.9483 -27.9297 -27.9297 -10.8250 -10.8250 -10.7795 -10.7795 -9.7743 -9.7743 -9.6888 -9.6888 -9.6189 -9.6189 -9.5435 -9.5435 -1.9702 -1.9702 1.4027 1.4027 4.6714 4.6714 4.8646 4.8646 6.4019 6.4019 6.9403 6.9403 8.3277 8.3277 8.8920 8.8920 9.9155 9.9155 10.0098 10.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7877 0.4947 ( 3309 PWs) bands (ev): -27.9407 -27.9407 -27.9300 -27.9300 -10.8317 -10.8317 -10.8053 -10.8053 -9.7939 -9.7939 -9.7157 -9.7157 -9.6269 -9.6269 -9.5625 -9.5625 -1.4009 -1.4009 0.5907 0.5907 4.4503 4.4503 5.0853 5.0853 6.0397 6.0397 6.8174 6.8174 8.2092 8.2092 8.8715 8.8715 9.9045 9.9045 10.5715 10.5715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7877-0.7420 ( 3306 PWs) bands (ev): -27.9335 -27.9335 -27.9335 -27.9335 -10.8283 -10.8283 -10.8274 -10.8274 -9.7958 -9.7958 -9.7428 -9.7428 -9.6240 -9.6240 -9.5692 -9.5692 -0.5030 -0.5030 -0.4892 -0.4892 4.8007 4.8007 4.8335 4.8335 6.2891 6.2891 6.2945 6.2945 8.5515 8.5515 8.5635 8.5635 10.1015 10.1015 10.1227 10.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3732 0.0000 ( 3296 PWs) bands (ev): -27.9509 -27.9509 -27.9320 -27.9320 -10.8129 -10.8129 -10.7596 -10.7596 -9.7452 -9.7452 -9.6766 -9.6766 -9.5897 -9.5897 -9.5446 -9.5446 -2.3079 -2.3079 1.3238 1.3238 5.3035 5.3035 5.9906 5.9906 6.4661 6.4661 7.3587 7.3587 7.8868 7.8868 8.3048 8.3048 9.9136 9.9136 10.0617 10.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3732 0.2473 ( 3294 PWs) bands (ev): -27.9478 -27.9478 -27.9314 -27.9314 -10.8187 -10.8187 -10.7721 -10.7721 -9.7658 -9.7658 -9.6732 -9.6732 -9.6143 -9.6143 -9.5435 -9.5435 -2.0895 -2.0895 1.2696 1.2696 4.6000 4.6000 5.4480 5.4480 6.4536 6.4536 7.6586 7.6586 8.1587 8.1587 8.9828 8.9828 9.6762 9.6762 9.9697 9.9697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6519 0.6519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3732 0.4947 ( 3303 PWs) bands (ev): -27.9407 -27.9407 -27.9312 -27.9312 -10.8296 -10.8296 -10.8022 -10.8022 -9.7894 -9.7894 -9.7208 -9.7208 -9.6076 -9.6076 -9.5524 -9.5524 -1.4520 -1.4520 0.6644 0.6644 3.9942 3.9942 5.4675 5.4675 6.1036 6.1036 7.0774 7.0774 8.1903 8.1903 9.2959 9.2959 9.5354 9.5354 10.4529 10.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3732-0.7420 ( 3310 PWs) bands (ev): -27.9341 -27.9341 -27.9341 -27.9341 -10.8278 -10.8278 -10.8270 -10.8270 -9.7876 -9.7876 -9.7609 -9.7609 -9.5921 -9.5921 -9.5625 -9.5625 -0.4642 -0.4642 -0.4538 -0.4538 4.5787 4.5787 4.5966 4.5966 6.4560 6.4560 6.4574 6.4574 8.7731 8.7731 8.7819 8.7819 9.6893 9.6893 9.6999 9.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1411 0.0000 ( 3286 PWs) bands (ev): -27.9547 -27.9547 -27.9288 -27.9288 -10.8264 -10.8264 -10.7360 -10.7360 -9.7574 -9.7574 -9.6585 -9.6585 -9.5854 -9.5854 -9.5361 -9.5361 -2.4173 -2.4173 1.2551 1.2551 5.8579 5.8579 6.0872 6.0872 6.2156 6.2156 7.2916 7.2916 8.0508 8.0508 9.0297 9.0297 9.3157 9.3157 10.3779 10.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1411 0.2473 ( 3286 PWs) bands (ev): -27.9511 -27.9511 -27.9287 -27.9287 -10.8300 -10.8300 -10.7516 -10.7516 -9.7695 -9.7695 -9.6561 -9.6561 -9.6189 -9.6189 -9.5359 -9.5359 -2.1853 -2.1853 1.2408 1.2408 4.5527 4.5527 5.9135 5.9135 6.4400 6.4400 7.9368 7.9368 8.2499 8.2499 8.7527 8.7527 9.2738 9.2738 10.0378 10.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1411 0.4947 ( 3309 PWs) bands (ev): -27.9427 -27.9427 -27.9297 -27.9297 -10.8349 -10.8349 -10.7897 -10.7897 -9.7848 -9.7848 -9.7118 -9.7118 -9.6115 -9.6115 -9.5504 -9.5504 -1.5116 -1.5116 0.6868 0.6868 3.9140 3.9140 5.7893 5.7893 6.1033 6.1033 7.2020 7.2020 7.9802 7.9802 8.8257 8.8257 10.1087 10.1087 10.1549 10.1549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1411-0.7420 ( 3300 PWs) bands (ev): -27.9344 -27.9344 -27.9344 -27.9344 -10.8242 -10.8242 -10.8242 -10.8242 -9.7683 -9.7683 -9.7683 -9.7683 -9.5785 -9.5785 -9.5785 -9.5785 -0.4707 -0.4707 -0.4707 -0.4707 4.6212 4.6212 4.6212 4.6212 6.4889 6.4889 6.4889 6.4889 8.4254 8.4254 8.4254 8.4254 10.4610 10.4610 10.4610 10.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0911-0.0000 ( 3287 PWs) bands (ev): -27.9580 -27.9580 -27.9249 -27.9249 -10.8424 -10.8424 -10.7275 -10.7275 -9.7779 -9.7779 -9.6580 -9.6580 -9.5984 -9.5984 -9.5143 -9.5143 -2.3868 -2.3868 1.4473 1.4473 5.0874 5.0874 6.0289 6.0289 6.2327 6.2327 7.3502 7.3502 8.0526 8.0526 8.7615 8.7615 9.9278 9.9278 9.9623 9.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0911 0.2473 ( 3290 PWs) bands (ev): -27.9539 -27.9539 -27.9253 -27.9253 -10.8425 -10.8425 -10.7432 -10.7432 -9.7802 -9.7802 -9.6581 -9.6581 -9.6252 -9.6252 -9.5304 -9.5304 -2.1644 -2.1644 1.3387 1.3387 4.6798 4.6798 5.4031 5.4031 6.3169 6.3169 7.4130 7.4130 8.4388 8.4388 9.0975 9.0975 9.6451 9.6451 9.8057 9.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0911 0.4947 ( 3300 PWs) bands (ev): -27.9442 -27.9442 -27.9277 -27.9277 -10.8395 -10.8395 -10.7824 -10.7824 -9.7818 -9.7818 -9.6992 -9.6992 -9.6335 -9.6335 -9.5620 -9.5620 -1.5181 -1.5181 0.6343 0.6343 4.2442 4.2442 5.6805 5.6805 5.9738 5.9738 6.9666 6.9666 7.7861 7.7861 8.8840 8.8840 9.9641 9.9641 10.7700 10.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.0911-0.7420 ( 3304 PWs) bands (ev): -27.9341 -27.9341 -27.9341 -27.9341 -10.8224 -10.8224 -10.8200 -10.8200 -9.7625 -9.7625 -9.7528 -9.7528 -9.6062 -9.6062 -9.5925 -9.5925 -0.5186 -0.5186 -0.5121 -0.5121 4.8645 4.8645 4.8734 4.8734 6.3603 6.3603 6.3680 6.3680 8.1167 8.1167 8.1256 8.1256 10.6317 10.6317 10.6417 10.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4850 0.0000 ( 3286 PWs) bands (ev): -27.9554 -27.9554 -27.9257 -27.9257 -10.8387 -10.8387 -10.7595 -10.7595 -9.7756 -9.7756 -9.6941 -9.6941 -9.6154 -9.6154 -9.5112 -9.5112 -2.1170 -2.1170 1.8303 1.8303 4.1335 4.1335 5.6997 5.6997 5.8019 5.8019 6.7346 6.7346 8.4473 8.4473 9.2590 9.2590 9.5538 9.5538 10.9182 10.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4850 0.2473 ( 3294 PWs) bands (ev): -27.9516 -27.9516 -27.9258 -27.9258 -10.8392 -10.8392 -10.7699 -10.7699 -9.7817 -9.7817 -9.6880 -9.6880 -9.6362 -9.6362 -9.5327 -9.5327 -1.9396 -1.9396 1.4859 1.4859 4.3507 4.3507 5.2696 5.2696 5.8839 5.8839 6.6546 6.6546 8.5596 8.5596 9.2841 9.2841 9.5966 9.5966 10.7028 10.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4850 0.4947 ( 3306 PWs) bands (ev): -27.9425 -27.9425 -27.9276 -27.9276 -10.8381 -10.8381 -10.7973 -10.7973 -9.7853 -9.7853 -9.7109 -9.7109 -9.6449 -9.6449 -9.5743 -9.5743 -1.4094 -1.4094 0.5351 0.5351 4.7453 4.7453 5.3369 5.3369 5.7357 5.7357 6.6738 6.6738 7.8388 7.8388 8.7420 8.7420 10.6223 10.6223 10.8797 10.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4850-0.7420 ( 3304 PWs) bands (ev): -27.9333 -27.9333 -27.9333 -27.9333 -10.8255 -10.8255 -10.8255 -10.8255 -9.7615 -9.7615 -9.7615 -9.7615 -9.6135 -9.6135 -9.6135 -9.6135 -0.5481 -0.5481 -0.5481 -0.5481 5.1681 5.1681 5.1681 5.1681 6.1458 6.1458 6.1458 6.1458 8.0959 8.0959 8.0959 8.0959 11.1961 11.1962 11.1962 11.1963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2528 0.0000 ( 3299 PWs) bands (ev): -27.9541 -27.9541 -27.9275 -27.9275 -10.8322 -10.8322 -10.7574 -10.7574 -9.7687 -9.7687 -9.6852 -9.6852 -9.6081 -9.6081 -9.5209 -9.5209 -2.1862 -2.1862 1.6491 1.6491 4.4710 4.4710 5.8351 5.8351 6.0544 6.0544 6.9592 6.9592 8.0047 8.0047 9.1625 9.1625 9.4840 9.4840 10.3093 10.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2528 0.2473 ( 3304 PWs) bands (ev): -27.9505 -27.9505 -27.9275 -27.9275 -10.8340 -10.8340 -10.7688 -10.7688 -9.7783 -9.7783 -9.6813 -9.6813 -9.6285 -9.6285 -9.5367 -9.5367 -1.9931 -1.9931 1.4171 1.4171 4.6106 4.6106 5.0219 5.0219 6.1918 6.1918 6.9050 6.9050 8.4550 8.4550 9.1137 9.1137 9.6077 9.6077 10.4243 10.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2528 0.4947 ( 3299 PWs) bands (ev): -27.9420 -27.9420 -27.9287 -27.9287 -10.8359 -10.8359 -10.7980 -10.7980 -9.7888 -9.7888 -9.7117 -9.7117 -9.6344 -9.6344 -9.5659 -9.5659 -1.4231 -1.4231 0.5787 0.5787 4.5117 4.5117 5.2476 5.2476 5.9306 5.9306 6.7880 6.7880 7.9340 7.9340 8.9095 8.9095 10.1746 10.1746 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2528-0.7420 ( 3294 PWs) bands (ev): -27.9335 -27.9335 -27.9335 -27.9335 -10.8263 -10.8263 -10.8255 -10.8255 -9.7816 -9.7816 -9.7490 -9.7490 -9.6199 -9.6199 -9.5844 -9.5844 -0.5214 -0.5214 -0.5114 -0.5114 4.9196 4.9196 4.9413 4.9413 6.2668 6.2668 6.2743 6.2743 8.2544 8.2544 8.2550 8.2550 10.6089 10.6089 10.6249 10.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0206 0.0000 ( 3296 PWs) bands (ev): -27.9509 -27.9509 -27.9320 -27.9320 -10.8129 -10.8129 -10.7596 -10.7596 -9.7452 -9.7452 -9.6766 -9.6766 -9.5897 -9.5897 -9.5446 -9.5446 -2.3079 -2.3079 1.3238 1.3238 5.3035 5.3035 5.9906 5.9906 6.4661 6.4661 7.3587 7.3587 7.8868 7.8868 8.3048 8.3048 9.9136 9.9136 10.0617 10.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0206 0.2473 ( 3294 PWs) bands (ev): -27.9478 -27.9478 -27.9314 -27.9314 -10.8187 -10.8187 -10.7721 -10.7721 -9.7658 -9.7658 -9.6732 -9.6732 -9.6143 -9.6143 -9.5435 -9.5435 -2.0895 -2.0895 1.2696 1.2696 4.6000 4.6000 5.4480 5.4480 6.4536 6.4536 7.6586 7.6586 8.1587 8.1587 8.9828 8.9828 9.6762 9.6762 9.9697 9.9697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6519 0.6519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0206 0.4947 ( 3303 PWs) bands (ev): -27.9407 -27.9407 -27.9312 -27.9312 -10.8296 -10.8296 -10.8022 -10.8022 -9.7894 -9.7894 -9.7208 -9.7208 -9.6076 -9.6076 -9.5524 -9.5524 -1.4520 -1.4520 0.6644 0.6644 3.9942 3.9942 5.4675 5.4675 6.1036 6.1036 7.0774 7.0774 8.1903 8.1903 9.2959 9.2959 9.5354 9.5354 10.4530 10.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0206-0.7420 ( 3310 PWs) bands (ev): -27.9341 -27.9341 -27.9341 -27.9341 -10.8278 -10.8278 -10.8270 -10.8270 -9.7876 -9.7876 -9.7609 -9.7609 -9.5921 -9.5921 -9.5625 -9.5625 -0.4642 -0.4642 -0.4538 -0.4538 4.5787 4.5787 4.5966 4.5966 6.4560 6.4560 6.4574 6.4574 8.7731 8.7731 8.7819 8.7819 9.6893 9.6893 9.6999 9.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1815 0.0000 ( 3260 PWs) bands (ev): -27.9485 -27.9485 -27.9350 -27.9350 -10.7959 -10.7959 -10.7681 -10.7681 -9.7238 -9.7238 -9.6818 -9.6818 -9.5697 -9.5697 -9.5676 -9.5676 -2.3613 -2.3613 1.1746 1.1746 5.8977 5.8977 6.0779 6.0779 6.6489 6.6489 7.0802 7.0802 7.6617 7.6617 9.5024 9.5024 9.5434 9.5434 9.7176 9.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5995 0.5995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1815 0.2473 ( 3300 PWs) bands (ev): -27.9457 -27.9457 -27.9341 -27.9341 -10.8055 -10.8055 -10.7795 -10.7795 -9.7561 -9.7561 -9.6724 -9.6724 -9.6085 -9.6085 -9.5457 -9.5457 -2.1329 -2.1329 1.1917 1.1917 4.4916 4.4916 5.9623 5.9623 6.5144 6.5144 7.8305 7.8305 8.4339 8.4339 8.9149 8.9149 9.6440 9.6440 9.6752 9.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1815 0.4947 ( 3286 PWs) bands (ev): -27.9396 -27.9396 -27.9328 -27.9328 -10.8241 -10.8241 -10.8072 -10.8072 -9.7869 -9.7869 -9.7273 -9.7273 -9.5922 -9.5922 -9.5478 -9.5478 -1.4671 -1.4671 0.7066 0.7066 3.7623 3.7623 5.6499 5.6499 6.1665 6.1665 7.3016 7.3016 8.2094 8.2094 9.2922 9.2922 9.7893 9.7893 9.8099 9.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1815-0.7420 ( 3312 PWs) bands (ev): -27.9344 -27.9344 -27.9344 -27.9344 -10.8284 -10.8284 -10.8284 -10.8284 -9.7782 -9.7782 -9.7782 -9.7782 -9.5648 -9.5648 -9.5648 -9.5648 -0.4337 -0.4337 -0.4337 -0.4337 4.4542 4.4542 4.4542 4.4542 6.5673 6.5673 6.5673 6.5673 8.8193 8.8193 8.8193 8.8193 10.1930 10.1930 10.1931 10.1932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2322 0.2473 ( 3289 PWs) bands (ev): -27.9581 -27.9581 -27.9211 -27.9211 -10.8567 -10.8567 -10.7239 -10.7239 -9.7907 -9.7907 -9.6648 -9.6648 -9.6119 -9.6119 -9.5236 -9.5236 -2.2371 -2.2371 1.4114 1.4114 4.8522 4.8522 5.1566 5.1566 6.2669 6.2669 7.2952 7.2952 8.6696 8.6696 9.2890 9.2890 9.5459 9.5459 9.8062 9.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2322 0.4947 ( 3304 PWs) bands (ev): -27.9467 -27.9467 -27.9252 -27.9252 -10.8439 -10.8439 -10.7681 -10.7681 -9.7699 -9.7699 -9.6841 -9.6841 -9.6444 -9.6444 -9.5846 -9.5846 -1.5816 -1.5816 0.6055 0.6055 4.5843 4.5843 5.6031 5.6031 6.0053 6.0053 6.8700 6.8700 7.6498 7.6498 8.5968 8.5968 10.0435 10.0435 10.6378 10.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7815 0.7815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4644 0.2473 ( 3293 PWs) bands (ev): -27.9540 -27.9540 -27.9240 -27.9240 -10.8464 -10.8464 -10.7529 -10.7529 -9.7836 -9.7836 -9.6765 -9.6765 -9.6352 -9.6352 -9.5281 -9.5281 -2.0395 -2.0395 1.4634 1.4634 4.4600 4.4600 5.1922 5.1922 6.1553 6.1553 6.7723 6.7723 8.6085 8.6085 9.4159 9.4159 9.6316 9.6316 10.4139 10.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4644 0.4947 ( 3299 PWs) bands (ev): -27.9440 -27.9440 -27.9267 -27.9267 -10.8409 -10.8409 -10.7867 -10.7867 -9.7794 -9.7794 -9.7006 -9.7006 -9.6488 -9.6488 -9.5759 -9.5759 -1.4674 -1.4674 0.5590 0.5590 4.6959 4.6959 5.3684 5.3684 5.8400 5.8400 6.7282 6.7282 7.8632 7.8632 8.7227 8.7227 10.3918 10.3918 11.0162 11.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1617 0.2473 ( 3289 PWs) bands (ev): -27.9581 -27.9581 -27.9211 -27.9211 -10.8567 -10.8567 -10.7239 -10.7239 -9.7907 -9.7907 -9.6648 -9.6648 -9.6119 -9.6119 -9.5236 -9.5236 -2.2371 -2.2371 1.4114 1.4114 4.8522 4.8522 5.1566 5.1566 6.2669 6.2669 7.2952 7.2952 8.6696 8.6696 9.2890 9.2890 9.5459 9.5459 9.8062 9.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1617 0.4947 ( 3304 PWs) bands (ev): -27.9467 -27.9467 -27.9252 -27.9252 -10.8439 -10.8439 -10.7681 -10.7681 -9.7699 -9.7699 -9.6841 -9.6841 -9.6444 -9.6444 -9.5846 -9.5846 -1.5816 -1.5816 0.6055 0.6055 4.5843 4.5843 5.6031 5.6031 6.0053 6.0053 6.8700 6.8700 7.6498 7.6498 8.5968 8.5968 10.0435 10.0435 10.6378 10.6378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7815 0.7815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3938 0.2473 ( 3287 PWs) bands (ev): -27.9555 -27.9555 -27.9225 -27.9225 -10.8514 -10.8514 -10.7462 -10.7462 -9.7851 -9.7851 -9.6805 -9.6805 -9.6316 -9.6316 -9.5254 -9.5254 -2.0629 -2.0629 1.4958 1.4958 4.3590 4.3590 5.1982 5.1982 6.3819 6.3819 6.6204 6.6204 8.6792 8.6792 9.3694 9.3694 9.8097 9.8097 10.5764 10.5772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3938 0.4947 ( 3298 PWs) bands (ev): -27.9449 -27.9449 -27.9259 -27.9259 -10.8425 -10.8425 -10.7819 -10.7819 -9.7753 -9.7753 -9.6927 -9.6927 -9.6558 -9.6558 -9.5829 -9.5829 -1.4895 -1.4895 0.5512 0.5512 4.9110 4.9110 5.1295 5.1295 5.9716 5.9716 6.7032 6.7032 7.9642 7.9642 8.6455 8.6455 10.0939 10.0939 11.0127 11.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.6260 0.2473 ( 3301 PWs) bands (ev): -27.9516 -27.9516 -27.9258 -27.9258 -10.8395 -10.8395 -10.7695 -10.7695 -9.7806 -9.7806 -9.6925 -9.6925 -9.6318 -9.6318 -9.5338 -9.5338 -1.9404 -1.9404 1.4988 1.4988 4.2743 4.2743 5.1936 5.1936 6.1914 6.1914 6.5582 6.5582 8.5412 8.5412 9.1920 9.1920 9.6223 9.6223 10.5518 10.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.6260 0.4947 ( 3296 PWs) bands (ev): -27.9425 -27.9425 -27.9276 -27.9276 -10.8381 -10.8381 -10.7973 -10.7973 -9.7876 -9.7876 -9.7059 -9.7059 -9.6478 -9.6478 -9.5740 -9.5740 -1.4099 -1.4099 0.5380 0.5380 4.8207 4.8207 5.0762 5.0762 5.9241 5.9241 6.6791 6.6791 8.0170 8.0170 8.6666 8.6666 10.1913 10.1913 10.9027 10.9027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5349 0.2473 ( 3304 PWs) bands (ev): -27.9505 -27.9505 -27.9275 -27.9275 -10.8340 -10.8340 -10.7688 -10.7688 -9.7783 -9.7783 -9.6813 -9.6813 -9.6285 -9.6285 -9.5367 -9.5367 -1.9931 -1.9931 1.4171 1.4171 4.6106 4.6106 5.0219 5.0219 6.1918 6.1918 6.9050 6.9050 8.4550 8.4550 9.1137 9.1137 9.6077 9.6077 10.4242 10.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5349 0.4947 ( 3299 PWs) bands (ev): -27.9420 -27.9420 -27.9287 -27.9287 -10.8359 -10.8359 -10.7980 -10.7980 -9.7888 -9.7888 -9.7117 -9.7117 -9.6344 -9.6344 -9.5659 -9.5659 -1.4231 -1.4231 0.5787 0.5787 4.5117 4.5117 5.2476 5.2476 5.9306 5.9306 6.7880 6.7880 7.9340 7.9340 8.9095 8.9095 10.1746 10.1746 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3027 0.2473 ( 3290 PWs) bands (ev): -27.9539 -27.9539 -27.9253 -27.9253 -10.8425 -10.8425 -10.7432 -10.7432 -9.7802 -9.7802 -9.6581 -9.6581 -9.6252 -9.6252 -9.5304 -9.5304 -2.1644 -2.1644 1.3387 1.3387 4.6798 4.6798 5.4031 5.4031 6.3169 6.3169 7.4130 7.4130 8.4388 8.4388 9.0975 9.0975 9.6451 9.6451 9.8057 9.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3027 0.4947 ( 3300 PWs) bands (ev): -27.9442 -27.9442 -27.9277 -27.9277 -10.8395 -10.8395 -10.7824 -10.7824 -9.7818 -9.7818 -9.6992 -9.6992 -9.6335 -9.6335 -9.5620 -9.5620 -1.5181 -1.5181 0.6343 0.6343 4.2442 4.2442 5.6805 5.6805 5.9738 5.9738 6.9666 6.9666 7.7861 7.7861 8.8840 8.8840 9.9641 9.9641 10.7700 10.7700 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 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 k =-0.1667 0.0705 0.2473 ( 3298 PWs) bands (ev): -27.9575 -27.9575 -27.9223 -27.9223 -10.8529 -10.8529 -10.7221 -10.7221 -9.7882 -9.7882 -9.6547 -9.6547 -9.6073 -9.6073 -9.5257 -9.5257 -2.2861 -2.2861 1.3361 1.3361 4.7588 4.7588 5.8208 5.8208 6.0390 6.0390 8.0104 8.0104 8.2412 8.2412 8.8823 8.8823 9.1001 9.1001 10.1928 10.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0705 0.4947 ( 3308 PWs) bands (ev): -27.9464 -27.9464 -27.9261 -27.9261 -10.8428 -10.8428 -10.7682 -10.7682 -9.7753 -9.7753 -9.6801 -9.6801 -9.6421 -9.6421 -9.5700 -9.5700 -1.5969 -1.5969 0.6477 0.6477 4.2802 4.2802 5.9526 5.9526 6.0285 6.0285 7.0369 7.0369 7.5003 7.5003 8.6675 8.6675 9.6392 9.6392 10.3658 10.3658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3233 0.2473 ( 3293 PWs) bands (ev): -27.9540 -27.9540 -27.9240 -27.9240 -10.8464 -10.8464 -10.7529 -10.7529 -9.7836 -9.7836 -9.6765 -9.6765 -9.6352 -9.6352 -9.5281 -9.5281 -2.0395 -2.0395 1.4634 1.4634 4.4600 4.4600 5.1922 5.1922 6.1553 6.1553 6.7723 6.7723 8.6085 8.6085 9.4159 9.4159 9.6316 9.6316 10.4139 10.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3233 0.4947 ( 3299 PWs) bands (ev): -27.9440 -27.9440 -27.9267 -27.9267 -10.8409 -10.8409 -10.7867 -10.7867 -9.7794 -9.7794 -9.7006 -9.7006 -9.6488 -9.6488 -9.5759 -9.5759 -1.4674 -1.4674 0.5590 0.5590 4.6959 4.6959 5.3684 5.3684 5.8400 5.8400 6.7282 6.7282 7.8632 7.8632 8.7227 8.7227 10.3918 10.3918 11.0163 11.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5555 0.2473 ( 3301 PWs) bands (ev): -27.9516 -27.9516 -27.9258 -27.9258 -10.8395 -10.8395 -10.7695 -10.7695 -9.7806 -9.7806 -9.6925 -9.6925 -9.6318 -9.6318 -9.5338 -9.5338 -1.9404 -1.9404 1.4988 1.4988 4.2743 4.2743 5.1936 5.1936 6.1914 6.1914 6.5582 6.5582 8.5412 8.5412 9.1920 9.1920 9.6223 9.6223 10.5518 10.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5555 0.4947 ( 3296 PWs) bands (ev): -27.9425 -27.9425 -27.9276 -27.9276 -10.8381 -10.8381 -10.7973 -10.7973 -9.7876 -9.7876 -9.7059 -9.7059 -9.6478 -9.6478 -9.5740 -9.5740 -1.4099 -1.4099 0.5380 0.5380 4.8207 4.8207 5.0762 5.0762 5.9241 5.9241 6.6791 6.6791 8.0170 8.0170 8.6666 8.6666 10.1912 10.1912 10.9027 10.9027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7877 0.2473 ( 3297 PWs) bands (ev): -27.9483 -27.9483 -27.9297 -27.9297 -10.8250 -10.8250 -10.7795 -10.7795 -9.7743 -9.7743 -9.6888 -9.6888 -9.6189 -9.6189 -9.5435 -9.5435 -1.9702 -1.9702 1.4027 1.4027 4.6714 4.6714 4.8646 4.8646 6.4019 6.4019 6.9403 6.9403 8.3277 8.3277 8.8920 8.8920 9.9155 9.9155 10.0098 10.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7877 0.4947 ( 3309 PWs) bands (ev): -27.9407 -27.9407 -27.9300 -27.9300 -10.8317 -10.8317 -10.8053 -10.8053 -9.7939 -9.7939 -9.7157 -9.7157 -9.6269 -9.6269 -9.5625 -9.5625 -1.4009 -1.4009 0.5907 0.5907 4.4503 4.4503 5.0853 5.0853 6.0397 6.0397 6.8174 6.8174 8.2092 8.2092 8.8715 8.8715 9.9045 9.9045 10.5715 10.5715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3732 0.2473 ( 3294 PWs) bands (ev): -27.9478 -27.9478 -27.9314 -27.9314 -10.8187 -10.8187 -10.7721 -10.7721 -9.7658 -9.7658 -9.6732 -9.6732 -9.6143 -9.6143 -9.5435 -9.5435 -2.0895 -2.0895 1.2696 1.2696 4.6000 4.6000 5.4480 5.4480 6.4536 6.4536 7.6586 7.6586 8.1587 8.1587 8.9828 8.9828 9.6762 9.6762 9.9697 9.9697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6519 0.6519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3732 0.4947 ( 3303 PWs) bands (ev): -27.9407 -27.9407 -27.9312 -27.9312 -10.8296 -10.8296 -10.8022 -10.8022 -9.7894 -9.7894 -9.7208 -9.7208 -9.6076 -9.6076 -9.5524 -9.5524 -1.4520 -1.4520 0.6644 0.6644 3.9942 3.9942 5.4675 5.4675 6.1036 6.1036 7.0774 7.0774 8.1903 8.1903 9.2959 9.2959 9.5354 9.5354 10.4529 10.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1411 0.2473 ( 3286 PWs) bands (ev): -27.9511 -27.9511 -27.9287 -27.9287 -10.8300 -10.8300 -10.7516 -10.7516 -9.7695 -9.7695 -9.6561 -9.6561 -9.6189 -9.6189 -9.5359 -9.5359 -2.1853 -2.1853 1.2408 1.2408 4.5527 4.5527 5.9135 5.9135 6.4400 6.4400 7.9368 7.9368 8.2499 8.2499 8.7527 8.7527 9.2738 9.2738 10.0378 10.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1411 0.4947 ( 3309 PWs) bands (ev): -27.9427 -27.9427 -27.9297 -27.9297 -10.8349 -10.8349 -10.7897 -10.7897 -9.7848 -9.7848 -9.7118 -9.7118 -9.6115 -9.6115 -9.5504 -9.5504 -1.5116 -1.5116 0.6868 0.6868 3.9140 3.9140 5.7893 5.7893 6.1033 6.1033 7.2020 7.2020 7.9802 7.9802 8.8257 8.8257 10.1087 10.1087 10.1549 10.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0911 0.2473 ( 3290 PWs) bands (ev): -27.9539 -27.9539 -27.9253 -27.9253 -10.8425 -10.8425 -10.7432 -10.7432 -9.7802 -9.7802 -9.6581 -9.6581 -9.6252 -9.6252 -9.5304 -9.5304 -2.1644 -2.1644 1.3387 1.3387 4.6798 4.6798 5.4031 5.4031 6.3169 6.3169 7.4130 7.4130 8.4388 8.4388 9.0975 9.0975 9.6451 9.6451 9.8057 9.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0911 0.4947 ( 3300 PWs) bands (ev): -27.9442 -27.9442 -27.9277 -27.9277 -10.8395 -10.8395 -10.7824 -10.7824 -9.7818 -9.7818 -9.6992 -9.6992 -9.6335 -9.6335 -9.5620 -9.5620 -1.5181 -1.5181 0.6343 0.6343 4.2442 4.2442 5.6805 5.6805 5.9738 5.9738 6.9666 6.9666 7.7861 7.7861 8.8840 8.8840 9.9641 9.9641 10.7700 10.7700 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 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 k = 0.5000 0.2528 0.2473 ( 3304 PWs) bands (ev): -27.9505 -27.9505 -27.9275 -27.9275 -10.8340 -10.8340 -10.7688 -10.7688 -9.7783 -9.7783 -9.6813 -9.6813 -9.6285 -9.6285 -9.5367 -9.5367 -1.9931 -1.9931 1.4171 1.4171 4.6106 4.6106 5.0219 5.0219 6.1918 6.1918 6.9050 6.9050 8.4550 8.4550 9.1137 9.1137 9.6077 9.6077 10.4243 10.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2528 0.4947 ( 3299 PWs) bands (ev): -27.9420 -27.9420 -27.9287 -27.9287 -10.8359 -10.8359 -10.7980 -10.7980 -9.7888 -9.7888 -9.7117 -9.7117 -9.6344 -9.6344 -9.5659 -9.5659 -1.4231 -1.4231 0.5787 0.5787 4.5117 4.5117 5.2476 5.2476 5.9306 5.9306 6.7880 6.7880 7.9340 7.9340 8.9095 8.9095 10.1746 10.1746 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0206 0.2473 ( 3294 PWs) bands (ev): -27.9478 -27.9478 -27.9314 -27.9314 -10.8187 -10.8187 -10.7721 -10.7721 -9.7658 -9.7658 -9.6732 -9.6732 -9.6143 -9.6143 -9.5435 -9.5435 -2.0895 -2.0895 1.2696 1.2696 4.6000 4.6000 5.4480 5.4480 6.4536 6.4536 7.6586 7.6586 8.1587 8.1587 8.9828 8.9828 9.6762 9.6762 9.9697 9.9697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6519 0.6519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0206 0.4947 ( 3303 PWs) bands (ev): -27.9407 -27.9407 -27.9312 -27.9312 -10.8296 -10.8296 -10.8022 -10.8022 -9.7894 -9.7894 -9.7208 -9.7208 -9.6076 -9.6076 -9.5524 -9.5524 -1.4520 -1.4520 0.6644 0.6644 3.9942 3.9942 5.4675 5.4675 6.1036 6.1036 7.0774 7.0774 8.1903 8.1903 9.2959 9.2959 9.5354 9.5354 10.4529 10.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.6672 ev ! total energy = -164.17577238 Ry Harris-Foulkes estimate = -164.17577238 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.98435053 Ry hartree contribution = 24.34254010 Ry xc contribution = -50.08146113 Ry ewald contribution = -107.45240484 Ry smearing contrib. (-TS) = -0.00009598 Ry convergence has been achieved in 8 iterations Writing output data file SrGe.save init_run : 2.28s CPU 2.44s WALL ( 1 calls) electrons : 59.07s CPU 60.40s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.18s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 50.19s CPU 51.33s WALL ( 9 calls) sum_band : 8.46s CPU 8.62s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.04s WALL ( 9 calls) newd : 0.36s CPU 0.36s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 2128 calls) cegterg : 47.87s CPU 48.74s WALL ( 1008 calls) Called by sum_band: sum_band:bec : 2.20s CPU 2.17s WALL ( 1008 calls) addusdens : 0.22s CPU 0.23s WALL ( 9 calls) Called by *egterg: h_psi : 30.32s CPU 30.92s WALL ( 4392 calls) s_psi : 1.65s CPU 1.71s WALL ( 4392 calls) g_psi : 0.09s CPU 0.07s WALL ( 3272 calls) cdiaghg : 14.01s CPU 14.17s WALL ( 4168 calls) cegterg:over : 1.17s CPU 1.17s WALL ( 3272 calls) cegterg:upda : 0.96s CPU 0.97s WALL ( 3272 calls) cegterg:last : 0.42s CPU 0.41s WALL ( 1008 calls) cdiaghg:chol : 0.80s CPU 0.79s WALL ( 4168 calls) cdiaghg:inve : 0.35s CPU 0.33s WALL ( 4168 calls) cdiaghg:para : 0.97s CPU 0.86s WALL ( 8336 calls) Called by h_psi: h_psi:vloc : 26.84s CPU 27.30s WALL ( 4392 calls) h_psi:vnl : 3.40s CPU 3.55s WALL ( 4392 calls) add_vuspsi : 1.71s CPU 1.74s WALL ( 4392 calls) General routines calbec : 2.17s CPU 2.33s WALL ( 5400 calls) fft : 0.08s CPU 0.09s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 28.96s CPU 29.37s WALL ( 474552 calls) interpolate : 0.02s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 12.40s CPU 12.56s WALL ( 474897 calls) PWSCF : 1m 5.50s CPU 1m 9.59s WALL This run was terminated on: 18:53:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=