Program PWSCF v.5.1.1 starts on 21Jul2015 at 7:11:48 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 26 8 1175 548 98 Max 44 27 9 1179 564 101 Sum 2077 1261 399 56497 26799 4731 bravais-lattice index = 14 lattice parameter (alat) = 11.7094 a.u. unit-cell volume = 783.2883 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.709426 celldm(2)= 1.000000 celldm(3)= 0.676203 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.692412 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.692412 0.721502 0.000000 ) a(3) = ( 0.000000 0.000000 0.676203 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.959682 -0.000000 ) b(2) = ( 0.000000 1.385997 -0.000000 ) b(3) = ( 0.000000 0.000000 1.478845 ) PseudoPot. # 1 for Ge read from file: /home/autes/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: /home/autes/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: E 1 i 2 -E -1 -i -2 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 0.2464742), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4929484), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7394227), wk = 0.0046296 k( 5) = ( 0.0000000 0.2309996 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2309996 0.2464742), wk = 0.0092593 k( 7) = ( 0.0000000 0.2309996 0.4929484), wk = 0.0092593 k( 8) = ( 0.0000000 0.2309996 -0.7394227), wk = 0.0092593 k( 9) = ( 0.0000000 0.4619991 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4619991 0.2464742), wk = 0.0092593 k( 11) = ( 0.0000000 0.4619991 0.4929484), wk = 0.0092593 k( 12) = ( 0.0000000 0.4619991 -0.7394227), wk = 0.0092593 k( 13) = ( 0.0000000 -0.6929987 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.6929987 0.2464742), wk = 0.0092593 k( 15) = ( 0.0000000 -0.6929987 0.4929484), wk = 0.0092593 k( 16) = ( 0.0000000 -0.6929987 -0.7394227), wk = 0.0046296 k( 17) = ( 0.1666667 0.1599469 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1599469 0.2464742), wk = 0.0092593 k( 19) = ( 0.1666667 0.1599469 0.4929484), wk = 0.0092593 k( 20) = ( 0.1666667 0.1599469 -0.7394227), wk = 0.0092593 k( 21) = ( 0.1666667 0.3909465 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.3909465 0.2464742), wk = 0.0092593 k( 23) = ( 0.1666667 0.3909465 0.4929484), wk = 0.0092593 k( 24) = ( 0.1666667 0.3909465 -0.7394227), wk = 0.0092593 k( 25) = ( 0.1666667 0.6219461 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.6219461 0.2464742), wk = 0.0092593 k( 27) = ( 0.1666667 0.6219461 0.4929484), wk = 0.0092593 k( 28) = ( 0.1666667 0.6219461 -0.7394227), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5330518 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5330518 0.2464742), wk = 0.0092593 k( 31) = ( 0.1666667 -0.5330518 0.4929484), wk = 0.0092593 k( 32) = ( 0.1666667 -0.5330518 -0.7394227), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3020522 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3020522 0.2464742), wk = 0.0092593 k( 35) = ( 0.1666667 -0.3020522 0.4929484), wk = 0.0092593 k( 36) = ( 0.1666667 -0.3020522 -0.7394227), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0710526 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0710526 0.2464742), wk = 0.0092593 k( 39) = ( 0.1666667 -0.0710526 0.4929484), wk = 0.0092593 k( 40) = ( 0.1666667 -0.0710526 -0.7394227), wk = 0.0092593 k( 41) = ( 0.3333333 0.3198939 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.3198939 0.2464742), wk = 0.0092593 k( 43) = ( 0.3333333 0.3198939 0.4929484), wk = 0.0092593 k( 44) = ( 0.3333333 0.3198939 -0.7394227), wk = 0.0092593 k( 45) = ( 0.3333333 0.5508934 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.5508934 0.2464742), wk = 0.0092593 k( 47) = ( 0.3333333 0.5508934 0.4929484), wk = 0.0092593 k( 48) = ( 0.3333333 0.5508934 -0.7394227), wk = 0.0092593 k( 49) = ( 0.3333333 0.7818930 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.7818930 0.2464742), wk = 0.0092593 k( 51) = ( 0.3333333 0.7818930 0.4929484), wk = 0.0092593 k( 52) = ( 0.3333333 0.7818930 -0.7394227), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3731048 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3731048 0.2464742), wk = 0.0092593 k( 55) = ( 0.3333333 -0.3731048 0.4929484), wk = 0.0092593 k( 56) = ( 0.3333333 -0.3731048 -0.7394227), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1421053 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1421053 0.2464742), wk = 0.0092593 k( 59) = ( 0.3333333 -0.1421053 0.4929484), wk = 0.0092593 k( 60) = ( 0.3333333 -0.1421053 -0.7394227), wk = 0.0092593 k( 61) = ( 0.3333333 0.0888943 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.0888943 0.2464742), wk = 0.0092593 k( 63) = ( 0.3333333 0.0888943 0.4929484), wk = 0.0092593 k( 64) = ( 0.3333333 0.0888943 -0.7394227), wk = 0.0092593 k( 65) = ( -0.5000000 -0.4798408 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.4798408 0.2464742), wk = 0.0092593 k( 67) = ( -0.5000000 -0.4798408 0.4929484), wk = 0.0092593 k( 68) = ( -0.5000000 -0.4798408 -0.7394227), wk = 0.0046296 k( 69) = ( -0.5000000 -0.2488412 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.2488412 0.2464742), wk = 0.0092593 k( 71) = ( -0.5000000 -0.2488412 0.4929484), wk = 0.0092593 k( 72) = ( -0.5000000 -0.2488412 -0.7394227), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0178417 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0178417 0.2464742), wk = 0.0092593 k( 75) = ( -0.5000000 -0.0178417 0.4929484), wk = 0.0092593 k( 76) = ( -0.5000000 -0.0178417 -0.7394227), wk = 0.0092593 k( 77) = ( -0.5000000 -1.1728395 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.1728395 0.2464742), wk = 0.0092593 k( 79) = ( -0.5000000 -1.1728395 0.4929484), wk = 0.0092593 k( 80) = ( -0.5000000 -1.1728395 -0.7394227), wk = 0.0046296 k( 81) = ( 0.0000000 -0.2309996 0.2464742), wk = 0.0092593 k( 82) = ( 0.0000000 -0.2309996 0.4929484), wk = 0.0092593 k( 83) = ( 0.0000000 -0.4619991 0.2464742), wk = 0.0092593 k( 84) = ( 0.0000000 -0.4619991 0.4929484), wk = 0.0092593 k( 85) = ( -0.1666667 -0.1599469 0.2464742), wk = 0.0092593 k( 86) = ( -0.1666667 -0.1599469 0.4929484), wk = 0.0092593 k( 87) = ( -0.1666667 -0.3909465 0.2464742), wk = 0.0092593 k( 88) = ( -0.1666667 -0.3909465 0.4929484), wk = 0.0092593 k( 89) = ( -0.1666667 -0.6219461 0.2464742), wk = 0.0092593 k( 90) = ( -0.1666667 -0.6219461 0.4929484), wk = 0.0092593 k( 91) = ( -0.1666667 0.5330518 0.2464742), wk = 0.0092593 k( 92) = ( -0.1666667 0.5330518 0.4929484), wk = 0.0092593 k( 93) = ( -0.1666667 0.3020522 0.2464742), wk = 0.0092593 k( 94) = ( -0.1666667 0.3020522 0.4929484), wk = 0.0092593 k( 95) = ( -0.1666667 0.0710526 0.2464742), wk = 0.0092593 k( 96) = ( -0.1666667 0.0710526 0.4929484), wk = 0.0092593 k( 97) = ( -0.3333333 -0.3198939 0.2464742), wk = 0.0092593 k( 98) = ( -0.3333333 -0.3198939 0.4929484), wk = 0.0092593 k( 99) = ( -0.3333333 -0.5508934 0.2464742), wk = 0.0092593 k( 100) = ( -0.3333333 -0.5508934 0.4929484), wk = 0.0092593 k( 101) = ( -0.3333333 -0.7818930 0.2464742), wk = 0.0092593 k( 102) = ( -0.3333333 -0.7818930 0.4929484), wk = 0.0092593 k( 103) = ( -0.3333333 0.3731048 0.2464742), wk = 0.0092593 k( 104) = ( -0.3333333 0.3731048 0.4929484), wk = 0.0092593 k( 105) = ( -0.3333333 0.1421053 0.2464742), wk = 0.0092593 k( 106) = ( -0.3333333 0.1421053 0.4929484), wk = 0.0092593 k( 107) = ( -0.3333333 -0.0888943 0.2464742), wk = 0.0092593 k( 108) = ( -0.3333333 -0.0888943 0.4929484), wk = 0.0092593 k( 109) = ( 0.5000000 0.2488412 0.2464742), wk = 0.0092593 k( 110) = ( 0.5000000 0.2488412 0.4929484), wk = 0.0092593 k( 111) = ( 0.5000000 0.0178417 0.2464742), wk = 0.0092593 k( 112) = ( 0.5000000 0.0178417 0.4929484), 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: 56497 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 26799 G-vectors FFT dimensions: ( 48, 48, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 164, 36) NL pseudopotentials 0.12 Mb ( 82, 96) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1179) G-vector shells 0.00 Mb ( 611) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 164, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.50 Mb ( 4096, 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 41.9 secs per-process dynamical memory: 43.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 3.0 total cpu time spent up to now is 76.9 secs total energy = -164.16574022 Ry Harris-Foulkes estimate = -164.19826563 Ry estimated scf accuracy < 0.10843570 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 2.5 total cpu time spent up to now is 90.7 secs total energy = -164.17604851 Ry Harris-Foulkes estimate = -164.17753026 Ry estimated scf accuracy < 0.01635314 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 3.6 total cpu time spent up to now is 105.0 secs total energy = -164.17622904 Ry Harris-Foulkes estimate = -164.17654575 Ry estimated scf accuracy < 0.00536612 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 2.8 total cpu time spent up to now is 118.3 secs total energy = -164.17654979 Ry Harris-Foulkes estimate = -164.17661530 Ry estimated scf accuracy < 0.00023209 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.29E-07, avg # of iterations = 5.5 total cpu time spent up to now is 137.6 secs total energy = -164.17659969 Ry Harris-Foulkes estimate = -164.17659705 Ry estimated scf accuracy < 0.00003847 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.0 total cpu time spent up to now is 150.3 secs total energy = -164.17660335 Ry Harris-Foulkes estimate = -164.17660386 Ry estimated scf accuracy < 0.00000360 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.3 total cpu time spent up to now is 164.2 secs total energy = -164.17660402 Ry Harris-Foulkes estimate = -164.17660439 Ry estimated scf accuracy < 0.00000086 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 177.1 secs total energy = -164.17660411 Ry Harris-Foulkes estimate = -164.17660413 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 2.9 total cpu time spent up to now is 191.3 secs total energy = -164.17660415 Ry Harris-Foulkes estimate = -164.17660415 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.31E-11, avg # of iterations = 2.0 total cpu time spent up to now is 203.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3351 PWs) bands (ev): -28.1469 -28.1469 -28.1036 -28.1036 -11.0392 -11.0392 -10.8729 -10.8729 -9.9765 -9.9765 -9.8253 -9.8253 -9.7605 -9.7605 -9.6700 -9.6700 -2.6602 -2.6602 1.3974 1.3974 5.3375 5.3375 5.6045 5.6045 6.0414 6.0414 7.2635 7.2635 8.3887 8.3887 8.6192 8.6192 9.6214 9.6214 10.2246 10.2246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2465 ( 3336 PWs) bands (ev): -28.1423 -28.1423 -28.1048 -28.1048 -11.0344 -11.0344 -10.8913 -10.8913 -9.9647 -9.9647 -9.8389 -9.8389 -9.7698 -9.7698 -9.7081 -9.7081 -2.4221 -2.4221 1.2538 1.2538 4.8691 4.8691 5.5529 5.5529 5.6472 5.6472 7.7702 7.7702 8.4501 8.4501 8.5761 8.5761 9.1409 9.1409 9.6837 9.6837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4929 ( 3362 PWs) bands (ev): -28.1311 -28.1311 -28.1094 -28.1094 -11.0190 -11.0190 -10.9375 -10.9375 -9.9360 -9.9360 -9.8550 -9.8550 -9.8058 -9.8058 -9.7766 -9.7766 -1.7373 -1.7373 0.4954 0.4954 4.4280 4.4280 5.7870 5.7870 5.8793 5.8793 6.8394 6.8394 7.2706 7.2706 8.3498 8.3498 9.4328 9.4328 10.1409 10.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7394 ( 3352 PWs) bands (ev): -28.1185 -28.1185 -28.1185 -28.1185 -10.9868 -10.9868 -10.9868 -10.9868 -9.8928 -9.8928 -9.8928 -9.8928 -9.8151 -9.8151 -9.8151 -9.8151 -0.6911 -0.6911 -0.6911 -0.6911 5.1033 5.1033 5.1033 5.1033 6.1656 6.1656 6.1656 6.1656 7.4926 7.4926 7.4926 7.4926 10.1044 10.1044 10.1044 10.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9467 0.9467 0.9467 0.9467 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2310-0.0000 ( 3329 PWs) bands (ev): -28.1449 -28.1449 -28.1051 -28.1051 -11.0339 -11.0339 -10.8870 -10.8870 -9.9689 -9.9689 -9.8305 -9.8305 -9.7757 -9.7757 -9.6755 -9.6755 -2.5522 -2.5522 1.4651 1.4651 4.6345 4.6345 5.9411 5.9411 6.1475 6.1475 7.1107 7.1107 7.9198 7.9198 8.9680 8.9680 9.8973 9.8973 10.2045 10.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2310 0.2465 ( 3338 PWs) bands (ev): -28.1406 -28.1406 -28.1060 -28.1060 -11.0303 -11.0303 -10.9037 -10.9037 -9.9599 -9.9599 -9.8413 -9.8413 -9.7884 -9.7884 -9.7075 -9.7075 -2.3291 -2.3291 1.2806 1.2806 4.7355 4.7355 5.0402 5.0402 6.1386 6.1386 7.1588 7.1588 8.5270 8.5270 9.1395 9.1395 9.3572 9.3572 9.6422 9.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2310 0.4929 ( 3350 PWs) bands (ev): -28.1299 -28.1299 -28.1100 -28.1100 -11.0180 -11.0180 -10.9456 -10.9456 -9.9393 -9.9393 -9.8575 -9.8575 -9.8216 -9.8216 -9.7649 -9.7649 -1.6827 -1.6827 0.4761 0.4761 4.4822 4.4822 5.4761 5.4761 5.8887 5.8887 6.7406 6.7406 7.5114 7.5114 8.4636 8.4636 9.8385 9.8385 10.4387 10.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8160 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2310-0.7394 ( 3348 PWs) bands (ev): -28.1183 -28.1183 -28.1183 -28.1183 -10.9919 -10.9919 -10.9884 -10.9884 -9.9129 -9.9129 -9.8936 -9.8936 -9.8157 -9.8157 -9.8009 -9.8009 -0.6847 -0.6847 -0.6822 -0.6822 5.0816 5.0816 5.0843 5.0843 6.1132 6.1132 6.1284 6.1284 7.6524 7.6524 7.6791 7.6791 10.1738 10.1738 10.1862 10.1862 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 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 0.4620-0.0000 ( 3337 PWs) bands (ev): -28.1404 -28.1404 -28.1085 -28.1085 -11.0210 -11.0210 -10.9183 -10.9183 -9.9536 -9.9536 -9.8504 -9.8504 -9.7925 -9.7925 -9.6881 -9.6881 -2.3333 -2.3333 1.6077 1.6077 4.1412 4.1412 5.7491 5.7491 5.9582 5.9582 6.6846 6.6846 8.1328 8.1328 9.3257 9.3257 9.4739 9.4739 10.2263 10.2263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4620 0.2465 ( 3351 PWs) bands (ev): -28.1366 -28.1366 -28.1090 -28.1090 -11.0200 -11.0200 -10.9309 -10.9309 -9.9529 -9.9529 -9.8506 -9.8506 -9.8111 -9.8111 -9.7117 -9.7117 -2.1405 -2.1405 1.3286 1.3286 4.3391 4.3391 5.0747 5.0747 6.0323 6.0323 6.6506 6.6506 8.4696 8.4696 9.2653 9.2653 9.4446 9.4446 10.2600 10.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4620 0.4929 ( 3351 PWs) bands (ev): -28.1274 -28.1274 -28.1115 -28.1115 -11.0147 -11.0147 -10.9632 -10.9632 -9.9484 -9.9484 -9.8729 -9.8729 -9.8253 -9.8253 -9.7564 -9.7564 -1.5716 -1.5716 0.4364 0.4364 4.5762 4.5762 5.2390 5.2390 5.7250 5.7250 6.5930 6.5930 7.7282 7.7282 8.5830 8.5830 10.1990 10.1990 10.8551 10.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4620-0.7394 ( 3350 PWs) bands (ev): -28.1178 -28.1178 -28.1178 -28.1178 -10.9985 -10.9985 -10.9949 -10.9949 -9.9303 -9.9303 -9.9145 -9.9145 -9.8021 -9.8021 -9.7909 -9.7909 -0.6676 -0.6676 -0.6653 -0.6653 5.0508 5.0508 5.0564 5.0564 6.0402 6.0402 6.0502 6.0502 7.8910 7.8910 7.9173 7.9173 10.4221 10.4221 10.4326 10.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6930 0.0000 ( 3338 PWs) bands (ev): -28.1377 -28.1377 -28.1107 -28.1107 -11.0121 -11.0121 -10.9368 -10.9368 -9.9453 -9.9453 -9.8667 -9.8667 -9.7923 -9.7923 -9.6961 -9.6961 -2.2226 -2.2226 1.6846 1.6846 4.0146 4.0146 5.5838 5.5838 5.6867 5.6867 6.6332 6.6332 8.2602 8.2602 9.1161 9.1161 9.3929 9.3929 10.7357 10.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6930 0.2465 ( 3340 PWs) bands (ev): -28.1343 -28.1343 -28.1108 -28.1108 -11.0127 -11.0127 -10.9469 -10.9469 -9.9509 -9.9509 -9.8605 -9.8605 -9.8127 -9.8127 -9.7160 -9.7160 -2.0450 -2.0450 1.3493 1.3493 4.2269 4.2269 5.1470 5.1470 5.7668 5.7668 6.5418 6.5418 8.4261 8.4261 9.1270 9.1270 9.4107 9.4107 10.5534 10.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6930 0.4929 ( 3350 PWs) bands (ev): -28.1260 -28.1260 -28.1124 -28.1124 -11.0117 -11.0117 -10.9732 -10.9732 -9.9538 -9.9538 -9.8826 -9.8826 -9.8214 -9.8214 -9.7548 -9.7548 -1.5150 -1.5150 0.4158 0.4158 4.6154 4.6154 5.2055 5.2055 5.6216 5.6216 6.5358 6.5358 7.7068 7.7068 8.5985 8.5985 10.4351 10.4351 10.7143 10.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6930-0.7394 ( 3344 PWs) bands (ev): -28.1175 -28.1175 -28.1175 -28.1175 -10.9999 -10.9999 -10.9999 -10.9999 -9.9312 -9.9312 -9.9312 -9.9312 -9.7916 -9.7916 -9.7916 -9.7916 -0.6571 -0.6571 -0.6571 -0.6571 5.0452 5.0452 5.0452 5.0452 6.0055 6.0055 6.0055 6.0055 7.9579 7.9579 7.9579 7.9579 10.9927 10.9927 10.9927 10.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1599-0.0000 ( 3329 PWs) bands (ev): -28.1449 -28.1449 -28.1051 -28.1051 -11.0339 -11.0339 -10.8870 -10.8870 -9.9689 -9.9689 -9.8305 -9.8305 -9.7757 -9.7757 -9.6755 -9.6755 -2.5522 -2.5522 1.4651 1.4651 4.6345 4.6345 5.9411 5.9411 6.1475 6.1475 7.1107 7.1107 7.9198 7.9198 8.9680 8.9680 9.8973 9.8973 10.2045 10.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1599 0.2465 ( 3338 PWs) bands (ev): -28.1406 -28.1406 -28.1060 -28.1060 -11.0303 -11.0303 -10.9037 -10.9037 -9.9599 -9.9599 -9.8413 -9.8413 -9.7884 -9.7884 -9.7075 -9.7075 -2.3291 -2.3291 1.2806 1.2806 4.7355 4.7355 5.0402 5.0402 6.1386 6.1386 7.1588 7.1588 8.5270 8.5270 9.1395 9.1395 9.3572 9.3572 9.6422 9.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1599 0.4929 ( 3350 PWs) bands (ev): -28.1299 -28.1299 -28.1100 -28.1100 -11.0180 -11.0180 -10.9456 -10.9456 -9.9393 -9.9393 -9.8575 -9.8575 -9.8216 -9.8216 -9.7649 -9.7649 -1.6827 -1.6827 0.4761 0.4761 4.4822 4.4822 5.4761 5.4761 5.8887 5.8887 6.7406 6.7406 7.5114 7.5114 8.4636 8.4636 9.8385 9.8385 10.4387 10.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8160 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1599-0.7394 ( 3348 PWs) bands (ev): -28.1183 -28.1183 -28.1183 -28.1183 -10.9919 -10.9919 -10.9884 -10.9884 -9.9129 -9.9129 -9.8936 -9.8936 -9.8157 -9.8157 -9.8009 -9.8009 -0.6847 -0.6847 -0.6822 -0.6822 5.0816 5.0816 5.0843 5.0843 6.1132 6.1132 6.1284 6.1284 7.6524 7.6524 7.6791 7.6791 10.1738 10.1738 10.1862 10.1862 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 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3909-0.0000 ( 3323 PWs) bands (ev): -28.1420 -28.1420 -28.1069 -28.1069 -11.0272 -11.0272 -10.9111 -10.9111 -9.9595 -9.9595 -9.8478 -9.8478 -9.7954 -9.7954 -9.6801 -9.6801 -2.3572 -2.3572 1.6757 1.6757 3.9553 3.9553 5.7684 5.7684 6.3226 6.3226 6.3724 6.3724 8.2113 8.2113 9.4406 9.4406 10.0421 10.0422 10.2037 10.2047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3909 0.2465 ( 3340 PWs) bands (ev): -28.1380 -28.1380 -28.1076 -28.1076 -11.0249 -11.0249 -10.9244 -10.9244 -9.9545 -9.9545 -9.8547 -9.8547 -9.8071 -9.8071 -9.7093 -9.7093 -2.1638 -2.1638 1.3607 1.3607 4.2410 4.2410 5.0808 5.0808 6.2623 6.2623 6.4936 6.4936 8.5313 8.5313 9.2332 9.2332 9.6228 9.6228 10.3976 10.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3909 0.4929 ( 3356 PWs) bands (ev): -28.1283 -28.1283 -28.1107 -28.1107 -11.0164 -11.0164 -10.9585 -10.9585 -9.9445 -9.9445 -9.8651 -9.8651 -9.8320 -9.8320 -9.7631 -9.7631 -1.5935 -1.5935 0.4289 0.4289 4.7934 4.7934 4.9996 4.9996 5.8568 5.8568 6.5682 6.5682 7.8256 7.8256 8.5143 8.5143 9.8975 9.8975 10.7977 10.7977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3909-0.7394 ( 3342 PWs) bands (ev): -28.1178 -28.1178 -28.1178 -28.1178 -10.9974 -10.9974 -10.9923 -10.9923 -9.9360 -9.9360 -9.8767 -9.8767 -9.8409 -9.8409 -9.7872 -9.7872 -0.6857 -0.6857 -0.6845 -0.6845 5.1769 5.1769 5.2013 5.2013 5.9622 5.9622 5.9692 5.9692 7.9211 7.9211 7.9648 7.9648 10.0204 10.0204 10.0308 10.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6219-0.0000 ( 3336 PWs) bands (ev): -28.1377 -28.1377 -28.1107 -28.1107 -11.0126 -11.0126 -10.9363 -10.9363 -9.9444 -9.9444 -9.8674 -9.8674 -9.7933 -9.7933 -9.6954 -9.6954 -2.2235 -2.2235 1.7081 1.7081 3.8889 3.8889 5.6559 5.6559 5.9008 5.9008 6.4692 6.4692 8.2842 8.2842 9.1921 9.1921 9.5095 9.5095 10.1672 10.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6219 0.2465 ( 3348 PWs) bands (ev): -28.1343 -28.1343 -28.1108 -28.1108 -11.0130 -11.0130 -10.9466 -10.9466 -9.9498 -9.9498 -9.8650 -9.8650 -9.8082 -9.8082 -9.7171 -9.7171 -2.0458 -2.0458 1.3620 1.3620 4.1523 4.1523 5.0700 5.0700 6.0754 6.0754 6.4432 6.4432 8.3998 8.3998 9.0483 9.0483 9.4420 9.4420 10.3877 10.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6219 0.4929 ( 3350 PWs) bands (ev): -28.1260 -28.1260 -28.1124 -28.1124 -11.0117 -11.0117 -10.9732 -10.9732 -9.9561 -9.9561 -9.8773 -9.8773 -9.8249 -9.8249 -9.7544 -9.7544 -1.5156 -1.5156 0.4187 0.4187 4.6918 4.6918 4.9476 4.9476 5.8051 5.8051 6.5422 6.5422 7.8829 7.8829 8.5327 8.5327 10.0010 10.0010 10.7405 10.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6219-0.7394 ( 3356 PWs) bands (ev): -28.1175 -28.1175 -28.1175 -28.1175 -11.0014 -11.0014 -10.9983 -10.9983 -9.9538 -9.9538 -9.8981 -9.8981 -9.8236 -9.8236 -9.7701 -9.7701 -0.6604 -0.6604 -0.6533 -0.6533 5.0203 5.0203 5.0543 5.0543 5.9821 5.9821 5.9886 5.9886 8.0968 8.0968 8.1214 8.1214 10.5467 10.5467 10.5736 10.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5331 0.0000 ( 3343 PWs) bands (ev): -28.1365 -28.1365 -28.1124 -28.1124 -11.0059 -11.0059 -10.9355 -10.9355 -9.9386 -9.9386 -9.8589 -9.8589 -9.7856 -9.7856 -9.7053 -9.7053 -2.2863 -2.2863 1.5125 1.5125 4.3459 4.3459 5.7159 5.7159 5.9306 5.9306 6.8457 6.8457 7.8346 7.8346 9.0108 9.0108 9.3360 9.3360 10.1441 10.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5331 0.2465 ( 3342 PWs) bands (ev): -28.1332 -28.1332 -28.1124 -28.1124 -11.0077 -11.0077 -10.9465 -10.9465 -9.9476 -9.9476 -9.8548 -9.8548 -9.8056 -9.8056 -9.7198 -9.7198 -2.0942 -2.0942 1.2825 1.2825 4.4845 4.4845 4.9018 4.9018 6.0749 6.0749 6.7823 6.7823 8.3220 8.3220 8.9489 8.9489 9.4375 9.4375 10.2702 10.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5331 0.4929 ( 3347 PWs) bands (ev): -28.1255 -28.1255 -28.1134 -28.1134 -11.0096 -11.0096 -10.9741 -10.9741 -9.9574 -9.9574 -9.8835 -9.8835 -9.8121 -9.8121 -9.7465 -9.7465 -1.5277 -1.5277 0.4555 0.4555 4.3937 4.3937 5.1212 5.1212 5.8058 5.8058 6.6544 6.6544 7.8020 7.8020 8.7654 8.7654 10.0341 10.0341 10.5648 10.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5331-0.7394 ( 3342 PWs) bands (ev): -28.1178 -28.1178 -28.1178 -28.1178 -11.0005 -11.0005 -11.0000 -11.0000 -9.9516 -9.9516 -9.9183 -9.9183 -9.7990 -9.7990 -9.7633 -9.7633 -0.6325 -0.6325 -0.6231 -0.6231 4.8027 4.8027 4.8242 4.8242 6.1267 6.1267 6.1340 6.1340 8.1182 8.1182 8.1195 8.1195 10.4670 10.4670 10.4819 10.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3021 0.0000 ( 3345 PWs) bands (ev): -28.1403 -28.1403 -28.1097 -28.1097 -11.0163 -11.0163 -10.9073 -10.9073 -9.9477 -9.9477 -9.8349 -9.8349 -9.7760 -9.7760 -9.6991 -9.6991 -2.4763 -2.4763 1.3244 1.3244 4.9613 4.9613 5.8986 5.8986 6.0979 6.0979 7.2194 7.2194 7.8807 7.8807 8.6209 8.6209 9.7470 9.7470 9.7970 9.7970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3021 0.2465 ( 3341 PWs) bands (ev): -28.1365 -28.1365 -28.1101 -28.1101 -11.0165 -11.0165 -10.9222 -10.9222 -9.9497 -9.9497 -9.8343 -9.8343 -9.8023 -9.8023 -9.7137 -9.7137 -2.2571 -2.2571 1.2084 1.2084 4.5653 4.5653 5.2751 5.2751 6.1934 6.1934 7.2782 7.2782 8.3032 8.3032 8.9120 8.9120 9.4879 9.4879 9.6518 9.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3021 0.4929 ( 3352 PWs) bands (ev): -28.1276 -28.1276 -28.1123 -28.1123 -11.0134 -11.0134 -10.9593 -10.9593 -9.9510 -9.9510 -9.8721 -9.8721 -9.8116 -9.8116 -9.7431 -9.7431 -1.6196 -1.6196 0.5038 0.5038 4.1413 4.1413 5.5565 5.5565 5.8482 5.8482 6.8380 6.8380 7.6548 7.6548 8.7445 8.7445 9.7840 9.7840 10.5743 10.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3021-0.7394 ( 3348 PWs) bands (ev): -28.1183 -28.1183 -28.1183 -28.1183 -10.9969 -10.9969 -10.9949 -10.9949 -9.9333 -9.9333 -9.9226 -9.9226 -9.7857 -9.7857 -9.7716 -9.7716 -0.6334 -0.6334 -0.6274 -0.6274 4.7527 4.7527 4.7612 4.7612 6.2322 6.2322 6.2396 6.2396 7.9879 7.9879 7.9964 7.9964 10.4475 10.4475 10.4559 10.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0711-0.0000 ( 3338 PWs) bands (ev): -28.1442 -28.1442 -28.1063 -28.1063 -11.0291 -11.0291 -10.8848 -10.8848 -9.9632 -9.9632 -9.8255 -9.8255 -9.7634 -9.7634 -9.6853 -9.6853 -2.6088 -2.6088 1.3073 1.3073 5.5482 5.5482 5.6415 5.6415 6.0198 6.0198 7.3051 7.3051 8.3364 8.3364 8.5056 8.5056 9.3361 9.3361 10.1468 10.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0711 0.2465 ( 3339 PWs) bands (ev): -28.1400 -28.1400 -28.1071 -28.1071 -11.0266 -11.0266 -10.9023 -10.9023 -9.9576 -9.9576 -9.8321 -9.8321 -9.7847 -9.7847 -9.7094 -9.7094 -2.3741 -2.3741 1.2078 1.2078 4.6476 4.6476 5.6846 5.6846 5.9220 5.9220 7.8615 7.8615 8.0985 8.0985 8.6968 8.6968 8.9623 8.9623 10.0229 10.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0711 0.4929 ( 3353 PWs) bands (ev): -28.1297 -28.1297 -28.1107 -28.1107 -11.0168 -11.0168 -10.9459 -10.9459 -9.9447 -9.9447 -9.8533 -9.8533 -9.8207 -9.8207 -9.7508 -9.7508 -1.6966 -1.6966 0.5141 0.5141 4.1842 4.1842 5.8287 5.8287 5.9057 5.9057 6.9107 6.9107 7.3661 7.3661 8.5331 8.5331 9.4436 9.4436 10.1842 10.1843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0711-0.7394 ( 3352 PWs) bands (ev): -28.1185 -28.1185 -28.1185 -28.1185 -10.9907 -10.9907 -10.9907 -10.9907 -9.9131 -9.9131 -9.9131 -9.9131 -9.7913 -9.7913 -9.7913 -9.7913 -0.6578 -0.6578 -0.6578 -0.6578 4.8841 4.8841 4.8841 4.8841 6.2287 6.2287 6.2287 6.2287 7.7449 7.7449 7.7449 7.7449 10.2322 10.2322 10.2322 10.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3199-0.0000 ( 3337 PWs) bands (ev): -28.1404 -28.1404 -28.1085 -28.1085 -11.0210 -11.0210 -10.9183 -10.9183 -9.9536 -9.9536 -9.8504 -9.8504 -9.7925 -9.7925 -9.6881 -9.6881 -2.3333 -2.3333 1.6077 1.6077 4.1412 4.1412 5.7491 5.7491 5.9582 5.9582 6.6846 6.6846 8.1328 8.1328 9.3257 9.3257 9.4739 9.4739 10.2263 10.2263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3199 0.2465 ( 3351 PWs) bands (ev): -28.1366 -28.1366 -28.1090 -28.1090 -11.0200 -11.0200 -10.9309 -10.9309 -9.9529 -9.9529 -9.8506 -9.8506 -9.8111 -9.8111 -9.7117 -9.7117 -2.1405 -2.1405 1.3286 1.3286 4.3391 4.3391 5.0747 5.0747 6.0323 6.0323 6.6506 6.6506 8.4696 8.4696 9.2653 9.2653 9.4446 9.4446 10.2600 10.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3199 0.4929 ( 3351 PWs) bands (ev): -28.1274 -28.1274 -28.1115 -28.1115 -11.0147 -11.0147 -10.9632 -10.9632 -9.9484 -9.9484 -9.8729 -9.8729 -9.8253 -9.8253 -9.7564 -9.7564 -1.5716 -1.5716 0.4364 0.4364 4.5762 4.5762 5.2390 5.2390 5.7250 5.7250 6.5930 6.5930 7.7282 7.7282 8.5830 8.5830 10.1990 10.1990 10.8550 10.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3199-0.7394 ( 3350 PWs) bands (ev): -28.1178 -28.1178 -28.1178 -28.1178 -10.9985 -10.9985 -10.9949 -10.9949 -9.9303 -9.9303 -9.9145 -9.9145 -9.8021 -9.8021 -9.7909 -9.7909 -0.6676 -0.6676 -0.6653 -0.6653 5.0508 5.0508 5.0564 5.0564 6.0402 6.0402 6.0502 6.0502 7.8910 7.8910 7.9173 7.9173 10.4221 10.4221 10.4326 10.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5509-0.0000 ( 3336 PWs) bands (ev): -28.1377 -28.1377 -28.1107 -28.1107 -11.0126 -11.0126 -10.9363 -10.9363 -9.9444 -9.9444 -9.8674 -9.8674 -9.7933 -9.7933 -9.6954 -9.6954 -2.2235 -2.2235 1.7081 1.7081 3.8889 3.8889 5.6559 5.6559 5.9008 5.9008 6.4692 6.4692 8.2842 8.2842 9.1921 9.1921 9.5095 9.5095 10.1672 10.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5509 0.2465 ( 3348 PWs) bands (ev): -28.1343 -28.1343 -28.1108 -28.1108 -11.0130 -11.0130 -10.9466 -10.9466 -9.9498 -9.9498 -9.8650 -9.8650 -9.8082 -9.8082 -9.7171 -9.7171 -2.0458 -2.0458 1.3620 1.3620 4.1523 4.1523 5.0700 5.0700 6.0754 6.0754 6.4432 6.4432 8.3998 8.3998 9.0483 9.0483 9.4420 9.4420 10.3877 10.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5509 0.4929 ( 3350 PWs) bands (ev): -28.1260 -28.1260 -28.1124 -28.1124 -11.0117 -11.0117 -10.9732 -10.9732 -9.9561 -9.9561 -9.8773 -9.8773 -9.8249 -9.8249 -9.7544 -9.7544 -1.5156 -1.5156 0.4187 0.4187 4.6918 4.6918 4.9476 4.9476 5.8051 5.8051 6.5422 6.5422 7.8829 7.8829 8.5327 8.5327 10.0010 10.0010 10.7405 10.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5509-0.7394 ( 3356 PWs) bands (ev): -28.1175 -28.1175 -28.1175 -28.1175 -11.0014 -11.0014 -10.9983 -10.9983 -9.9538 -9.9538 -9.8981 -9.8981 -9.8236 -9.8236 -9.7701 -9.7701 -0.6604 -0.6604 -0.6533 -0.6533 5.0203 5.0203 5.0543 5.0543 5.9821 5.9821 5.9886 5.9886 8.0968 8.0968 8.1214 8.1214 10.5467 10.5467 10.5736 10.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7819-0.0000 ( 3337 PWs) bands (ev): -28.1340 -28.1340 -28.1150 -28.1150 -10.9951 -10.9951 -10.9472 -10.9472 -9.9283 -9.9283 -9.8659 -9.8659 -9.7814 -9.7814 -9.7148 -9.7148 -2.2632 -2.2632 1.4814 1.4814 4.3292 4.3292 5.7053 5.7053 6.3779 6.3779 6.5632 6.5632 7.7228 7.7228 8.7633 8.7633 9.4128 9.4128 10.1982 10.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7819 0.2465 ( 3347 PWs) bands (ev): -28.1310 -28.1310 -28.1146 -28.1146 -10.9986 -10.9986 -10.9571 -10.9571 -9.9435 -9.9435 -9.8622 -9.8622 -9.7965 -9.7965 -9.7262 -9.7262 -2.0714 -2.0714 1.2680 1.2680 4.5410 4.5410 4.7463 4.7463 6.2898 6.2898 6.8134 6.8134 8.1896 8.1896 8.7392 8.7392 9.7552 9.7552 9.8471 9.8471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7819 0.4929 ( 3354 PWs) bands (ev): -28.1242 -28.1242 -28.1147 -28.1147 -11.0052 -11.0052 -10.9813 -10.9813 -9.9624 -9.9624 -9.8872 -9.8872 -9.8053 -9.8053 -9.7431 -9.7431 -1.5056 -1.5056 0.4671 0.4671 4.3335 4.3335 4.9593 4.9593 5.9097 5.9097 6.6855 6.6855 8.0766 8.0766 8.7370 8.7370 9.7611 9.7611 10.3957 10.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7819-0.7394 ( 3358 PWs) bands (ev): -28.1178 -28.1178 -28.1177 -28.1177 -11.0026 -11.0026 -11.0015 -11.0015 -9.9653 -9.9653 -9.9119 -9.9119 -9.8034 -9.8034 -9.7487 -9.7487 -0.6144 -0.6144 -0.6012 -0.6012 4.6846 4.6846 4.7170 4.7170 6.1469 6.1469 6.1522 6.1522 8.4145 8.4145 8.4273 8.4273 9.9724 9.9724 9.9928 9.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3731 0.0000 ( 3336 PWs) bands (ev): -28.1333 -28.1333 -28.1167 -28.1167 -10.9874 -10.9874 -10.9389 -10.9389 -9.9159 -9.9159 -9.8520 -9.8520 -9.7689 -9.7689 -9.7278 -9.7278 -2.3982 -2.3982 1.2017 1.2017 5.1669 5.1669 5.8610 5.8610 6.3405 6.3405 7.2063 7.2063 7.7328 7.7328 8.1669 8.1669 9.7349 9.7349 9.8964 9.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3731 0.2465 ( 3346 PWs) bands (ev): -28.1305 -28.1305 -28.1161 -28.1161 -10.9930 -10.9930 -10.9505 -10.9505 -9.9355 -9.9355 -9.8484 -9.8484 -9.7930 -9.7930 -9.7259 -9.7259 -2.1829 -2.1829 1.1399 1.1399 4.4855 4.4855 5.3112 5.3112 6.3323 6.3323 7.5261 7.5261 8.0236 8.0236 8.8133 8.8133 9.5134 9.5134 9.7972 9.7972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.4929 ( 3346 PWs) bands (ev): -28.1241 -28.1241 -28.1158 -28.1158 -11.0034 -11.0034 -10.9785 -10.9785 -9.9583 -9.9583 -9.8934 -9.8934 -9.7868 -9.7868 -9.7338 -9.7338 -1.5540 -1.5540 0.5330 0.5330 3.8919 3.8919 5.3442 5.3442 5.9700 5.9700 6.9513 6.9513 8.0594 8.0594 9.1516 9.1516 9.4027 9.4027 10.2774 10.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3731-0.7394 ( 3368 PWs) bands (ev): -28.1182 -28.1182 -28.1182 -28.1182 -11.0018 -11.0018 -11.0013 -11.0013 -9.9577 -9.9577 -9.9306 -9.9306 -9.7725 -9.7725 -9.7429 -9.7429 -0.5795 -0.5795 -0.5697 -0.5697 4.4668 4.4668 4.4842 4.4842 6.3266 6.3266 6.3278 6.3278 8.6394 8.6394 8.6488 8.6488 9.5476 9.5476 9.5579 9.5579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1421 0.0000 ( 3322 PWs) bands (ev): -28.1371 -28.1371 -28.1134 -28.1134 -11.0011 -11.0011 -10.9160 -10.9160 -9.9279 -9.9279 -9.8356 -9.8356 -9.7646 -9.7646 -9.7197 -9.7197 -2.5024 -2.5024 1.1385 1.1385 5.7175 5.7175 5.9532 5.9532 6.0896 6.0896 7.1463 7.1463 7.9064 7.9064 8.8549 8.8549 9.1256 9.1256 10.1990 10.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1421 0.2465 ( 3338 PWs) bands (ev): -28.1338 -28.1338 -28.1133 -28.1133 -11.0044 -11.0044 -10.9307 -10.9307 -9.9393 -9.9393 -9.8325 -9.8325 -9.7975 -9.7975 -9.7187 -9.7187 -2.2744 -2.2744 1.1135 1.1135 4.4397 4.4397 5.7772 5.7772 6.3180 6.3180 7.7888 7.7888 8.1032 8.1032 8.5861 8.5861 9.1327 9.1327 9.8711 9.8711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1421 0.4929 ( 3349 PWs) bands (ev): -28.1261 -28.1261 -28.1143 -28.1143 -11.0089 -11.0089 -10.9663 -10.9663 -9.9540 -9.9540 -9.8850 -9.8850 -9.7906 -9.7906 -9.7321 -9.7321 -1.6119 -1.6119 0.5520 0.5520 3.8176 3.8176 5.6628 5.6628 5.9763 5.9763 7.0768 7.0768 7.8519 7.8519 8.6851 8.6851 9.9371 9.9542 9.9598 10.2275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1421-0.7394 ( 3362 PWs) bands (ev): -28.1185 -28.1185 -28.1185 -28.1185 -10.9986 -10.9986 -10.9986 -10.9986 -9.9387 -9.9387 -9.9387 -9.9387 -9.7589 -9.7589 -9.7589 -9.7589 -0.5878 -0.5878 -0.5878 -0.5878 4.5097 4.5097 4.5097 4.5097 6.3687 6.3687 6.3687 6.3687 8.3022 8.3022 8.3022 8.3022 10.2657 10.2657 10.2657 10.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0889-0.0000 ( 3345 PWs) bands (ev): -28.1403 -28.1403 -28.1097 -28.1097 -11.0163 -11.0163 -10.9073 -10.9073 -9.9477 -9.9477 -9.8349 -9.8349 -9.7760 -9.7760 -9.6991 -9.6991 -2.4763 -2.4763 1.3244 1.3244 4.9613 4.9613 5.8986 5.8986 6.0979 6.0979 7.2194 7.2194 7.8807 7.8807 8.6209 8.6209 9.7470 9.7470 9.7970 9.7970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0889 0.2465 ( 3341 PWs) bands (ev): -28.1365 -28.1365 -28.1101 -28.1101 -11.0165 -11.0165 -10.9222 -10.9222 -9.9497 -9.9497 -9.8343 -9.8343 -9.8023 -9.8023 -9.7137 -9.7137 -2.2571 -2.2571 1.2084 1.2084 4.5653 4.5653 5.2751 5.2751 6.1934 6.1934 7.2782 7.2782 8.3032 8.3032 8.9120 8.9120 9.4879 9.4879 9.6518 9.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0889 0.4929 ( 3352 PWs) bands (ev): -28.1276 -28.1276 -28.1123 -28.1123 -11.0134 -11.0134 -10.9593 -10.9593 -9.9510 -9.9510 -9.8721 -9.8721 -9.8116 -9.8116 -9.7431 -9.7431 -1.6196 -1.6196 0.5038 0.5038 4.1413 4.1413 5.5565 5.5565 5.8482 5.8482 6.8380 6.8380 7.6548 7.6548 8.7445 8.7445 9.7840 9.7840 10.5743 10.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0889-0.7394 ( 3348 PWs) bands (ev): -28.1183 -28.1183 -28.1183 -28.1183 -10.9969 -10.9969 -10.9949 -10.9949 -9.9333 -9.9333 -9.9226 -9.9226 -9.7857 -9.7857 -9.7716 -9.7716 -0.6334 -0.6334 -0.6274 -0.6274 4.7527 4.7527 4.7612 4.7612 6.2322 6.2322 6.2396 6.2396 7.9879 7.9879 7.9964 7.9964 10.4475 10.4475 10.4559 10.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4798 0.0000 ( 3338 PWs) bands (ev): -28.1377 -28.1377 -28.1107 -28.1107 -11.0121 -11.0121 -10.9368 -10.9368 -9.9453 -9.9453 -9.8667 -9.8667 -9.7923 -9.7923 -9.6961 -9.6961 -2.2226 -2.2226 1.6846 1.6846 4.0146 4.0146 5.5838 5.5838 5.6867 5.6867 6.6332 6.6332 8.2602 8.2602 9.1161 9.1161 9.3929 9.3929 10.7357 10.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4798 0.2465 ( 3340 PWs) bands (ev): -28.1343 -28.1343 -28.1108 -28.1108 -11.0127 -11.0127 -10.9469 -10.9469 -9.9509 -9.9509 -9.8605 -9.8605 -9.8127 -9.8127 -9.7160 -9.7160 -2.0450 -2.0450 1.3493 1.3493 4.2269 4.2269 5.1470 5.1470 5.7668 5.7668 6.5418 6.5418 8.4261 8.4261 9.1270 9.1270 9.4107 9.4107 10.5534 10.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4798 0.4929 ( 3350 PWs) bands (ev): -28.1260 -28.1260 -28.1124 -28.1124 -11.0117 -11.0117 -10.9732 -10.9732 -9.9538 -9.9538 -9.8826 -9.8826 -9.8214 -9.8214 -9.7548 -9.7548 -1.5150 -1.5150 0.4158 0.4158 4.6154 4.6154 5.2055 5.2055 5.6216 5.6216 6.5358 6.5358 7.7068 7.7068 8.5985 8.5985 10.4351 10.4351 10.7143 10.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4798-0.7394 ( 3344 PWs) bands (ev): -28.1175 -28.1175 -28.1175 -28.1175 -10.9999 -10.9999 -10.9999 -10.9999 -9.9312 -9.9312 -9.9312 -9.9312 -9.7916 -9.7916 -9.7916 -9.7916 -0.6571 -0.6571 -0.6571 -0.6571 5.0452 5.0452 5.0452 5.0452 6.0055 6.0055 6.0055 6.0055 7.9579 7.9579 7.9579 7.9579 10.9927 10.9927 10.9928 10.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2488 0.0000 ( 3343 PWs) bands (ev): -28.1365 -28.1365 -28.1124 -28.1124 -11.0059 -11.0059 -10.9355 -10.9355 -9.9386 -9.9386 -9.8589 -9.8589 -9.7856 -9.7856 -9.7053 -9.7053 -2.2863 -2.2863 1.5125 1.5125 4.3459 4.3459 5.7159 5.7159 5.9306 5.9306 6.8457 6.8457 7.8346 7.8346 9.0108 9.0108 9.3360 9.3360 10.1441 10.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2488 0.2465 ( 3342 PWs) bands (ev): -28.1332 -28.1332 -28.1124 -28.1124 -11.0077 -11.0077 -10.9465 -10.9465 -9.9476 -9.9476 -9.8548 -9.8548 -9.8056 -9.8056 -9.7198 -9.7198 -2.0942 -2.0942 1.2825 1.2825 4.4845 4.4845 4.9018 4.9018 6.0749 6.0749 6.7823 6.7823 8.3220 8.3220 8.9489 8.9489 9.4375 9.4375 10.2702 10.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2488 0.4929 ( 3347 PWs) bands (ev): -28.1255 -28.1255 -28.1134 -28.1134 -11.0096 -11.0096 -10.9741 -10.9741 -9.9574 -9.9574 -9.8835 -9.8835 -9.8121 -9.8121 -9.7465 -9.7465 -1.5277 -1.5277 0.4555 0.4555 4.3937 4.3937 5.1212 5.1212 5.8058 5.8058 6.6544 6.6544 7.8020 7.8020 8.7654 8.7654 10.0341 10.0341 10.5648 10.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2488-0.7394 ( 3342 PWs) bands (ev): -28.1178 -28.1178 -28.1178 -28.1178 -11.0005 -11.0005 -11.0000 -11.0000 -9.9516 -9.9516 -9.9183 -9.9183 -9.7990 -9.7990 -9.7633 -9.7633 -0.6325 -0.6325 -0.6231 -0.6231 4.8027 4.8027 4.8242 4.8242 6.1267 6.1267 6.1340 6.1340 8.1182 8.1182 8.1195 8.1195 10.4670 10.4670 10.4819 10.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0178 0.0000 ( 3336 PWs) bands (ev): -28.1333 -28.1333 -28.1167 -28.1167 -10.9874 -10.9874 -10.9389 -10.9389 -9.9159 -9.9159 -9.8520 -9.8520 -9.7689 -9.7689 -9.7278 -9.7278 -2.3982 -2.3982 1.2017 1.2017 5.1669 5.1669 5.8610 5.8610 6.3405 6.3405 7.2063 7.2063 7.7328 7.7328 8.1669 8.1669 9.7349 9.7349 9.8964 9.8964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0178 0.2465 ( 3346 PWs) bands (ev): -28.1305 -28.1305 -28.1161 -28.1161 -10.9930 -10.9930 -10.9505 -10.9505 -9.9355 -9.9355 -9.8484 -9.8484 -9.7930 -9.7930 -9.7259 -9.7259 -2.1829 -2.1829 1.1399 1.1399 4.4855 4.4855 5.3112 5.3112 6.3323 6.3323 7.5261 7.5261 8.0236 8.0236 8.8133 8.8133 9.5134 9.5134 9.7972 9.7972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0178 0.4929 ( 3346 PWs) bands (ev): -28.1241 -28.1241 -28.1158 -28.1158 -11.0034 -11.0034 -10.9785 -10.9785 -9.9583 -9.9583 -9.8934 -9.8934 -9.7868 -9.7868 -9.7338 -9.7338 -1.5540 -1.5540 0.5330 0.5330 3.8919 3.8919 5.3442 5.3442 5.9700 5.9700 6.9513 6.9513 8.0594 8.0594 9.1516 9.1516 9.4027 9.4027 10.2774 10.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0178-0.7394 ( 3368 PWs) bands (ev): -28.1182 -28.1182 -28.1182 -28.1182 -11.0018 -11.0018 -11.0013 -11.0013 -9.9577 -9.9577 -9.9306 -9.9306 -9.7725 -9.7725 -9.7429 -9.7429 -0.5795 -0.5795 -0.5697 -0.5697 4.4668 4.4668 4.4842 4.4842 6.3266 6.3266 6.3278 6.3278 8.6394 8.6394 8.6488 8.6488 9.5476 9.5476 9.5579 9.5579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1728 0.0000 ( 3336 PWs) bands (ev): -28.1308 -28.1308 -28.1197 -28.1197 -10.9704 -10.9704 -10.9484 -10.9484 -9.8943 -9.8943 -9.8585 -9.8585 -9.7517 -9.7517 -9.7484 -9.7484 -2.4472 -2.4472 1.0585 1.0585 5.7576 5.7576 5.9423 5.9423 6.5225 6.5225 6.9306 6.9306 7.5161 7.5161 9.3216 9.3216 9.3697 9.3697 9.5417 9.5418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7593 0.7593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1728 0.2465 ( 3334 PWs) bands (ev): -28.1284 -28.1284 -28.1188 -28.1188 -10.9796 -10.9796 -10.9587 -10.9587 -9.9260 -9.9260 -9.8483 -9.8483 -9.7880 -9.7880 -9.7278 -9.7278 -2.2226 -2.2226 1.0649 1.0649 4.3779 4.3779 5.8260 5.8260 6.3848 6.3848 7.6833 7.6833 8.2910 8.2910 8.7795 8.7795 9.4688 9.4688 9.4987 9.4987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1728 0.4929 ( 3358 PWs) bands (ev): -28.1230 -28.1230 -28.1174 -28.1174 -10.9976 -10.9976 -10.9837 -10.9837 -9.9559 -9.9559 -9.9004 -9.9004 -9.7720 -9.7720 -9.7296 -9.7296 -1.5676 -1.5676 0.5710 0.5710 3.6663 3.6663 5.5215 5.5215 6.0392 6.0392 7.1776 7.1776 8.0715 8.0715 9.1891 9.1892 9.6213 9.6269 9.6286 10.4980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1728-0.7394 ( 3396 PWs) bands (ev): -28.1185 -28.1185 -28.1185 -28.1185 -11.0024 -11.0024 -11.0024 -11.0024 -9.9483 -9.9483 -9.9483 -9.9483 -9.7459 -9.7459 -9.7459 -9.7459 -0.5510 -0.5510 -0.5510 -0.5510 4.3424 4.3424 4.3424 4.3424 6.4471 6.4471 6.4471 6.4471 8.6985 8.6985 8.6985 8.6985 10.0143 10.0144 10.0144 10.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2310 0.2465 ( 3338 PWs) bands (ev): -28.1406 -28.1406 -28.1060 -28.1060 -11.0303 -11.0303 -10.9037 -10.9037 -9.9599 -9.9599 -9.8413 -9.8413 -9.7884 -9.7884 -9.7075 -9.7075 -2.3291 -2.3291 1.2806 1.2806 4.7355 4.7355 5.0402 5.0402 6.1386 6.1386 7.1588 7.1588 8.5270 8.5270 9.1395 9.1395 9.3572 9.3572 9.6422 9.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2310 0.4929 ( 3350 PWs) bands (ev): -28.1299 -28.1299 -28.1100 -28.1100 -11.0180 -11.0180 -10.9456 -10.9456 -9.9393 -9.9393 -9.8575 -9.8575 -9.8216 -9.8216 -9.7649 -9.7649 -1.6827 -1.6827 0.4761 0.4761 4.4822 4.4822 5.4761 5.4761 5.8887 5.8887 6.7406 6.7406 7.5114 7.5114 8.4636 8.4636 9.8385 9.8385 10.4387 10.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8160 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4620 0.2465 ( 3351 PWs) bands (ev): -28.1366 -28.1366 -28.1090 -28.1090 -11.0200 -11.0200 -10.9309 -10.9309 -9.9529 -9.9529 -9.8506 -9.8506 -9.8111 -9.8111 -9.7117 -9.7117 -2.1405 -2.1405 1.3286 1.3286 4.3391 4.3391 5.0747 5.0747 6.0323 6.0323 6.6506 6.6506 8.4696 8.4696 9.2653 9.2653 9.4446 9.4446 10.2600 10.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4620 0.4929 ( 3351 PWs) bands (ev): -28.1274 -28.1274 -28.1115 -28.1115 -11.0147 -11.0147 -10.9632 -10.9632 -9.9484 -9.9484 -9.8729 -9.8729 -9.8253 -9.8253 -9.7564 -9.7564 -1.5716 -1.5716 0.4364 0.4364 4.5762 4.5762 5.2390 5.2390 5.7250 5.7250 6.5930 6.5930 7.7282 7.7282 8.5830 8.5830 10.1990 10.1990 10.8550 10.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.1599 0.2465 ( 3338 PWs) bands (ev): -28.1406 -28.1406 -28.1060 -28.1060 -11.0303 -11.0303 -10.9037 -10.9037 -9.9599 -9.9599 -9.8413 -9.8413 -9.7884 -9.7884 -9.7075 -9.7075 -2.3291 -2.3291 1.2806 1.2806 4.7355 4.7355 5.0402 5.0402 6.1386 6.1386 7.1588 7.1588 8.5270 8.5270 9.1395 9.1395 9.3572 9.3572 9.6422 9.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.1599 0.4929 ( 3350 PWs) bands (ev): -28.1299 -28.1299 -28.1100 -28.1100 -11.0180 -11.0180 -10.9456 -10.9456 -9.9393 -9.9393 -9.8575 -9.8575 -9.8216 -9.8216 -9.7649 -9.7649 -1.6827 -1.6827 0.4761 0.4761 4.4822 4.4822 5.4761 5.4761 5.8887 5.8887 6.7406 6.7406 7.5114 7.5114 8.4636 8.4636 9.8385 9.8385 10.4387 10.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8160 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3909 0.2465 ( 3340 PWs) bands (ev): -28.1380 -28.1380 -28.1076 -28.1076 -11.0249 -11.0249 -10.9244 -10.9244 -9.9545 -9.9545 -9.8547 -9.8547 -9.8071 -9.8071 -9.7093 -9.7093 -2.1638 -2.1638 1.3607 1.3607 4.2410 4.2410 5.0808 5.0808 6.2623 6.2623 6.4936 6.4936 8.5313 8.5313 9.2332 9.2332 9.6228 9.6228 10.3976 10.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.3909 0.4929 ( 3356 PWs) bands (ev): -28.1283 -28.1283 -28.1107 -28.1107 -11.0164 -11.0164 -10.9585 -10.9585 -9.9445 -9.9445 -9.8651 -9.8651 -9.8320 -9.8320 -9.7631 -9.7631 -1.5935 -1.5935 0.4289 0.4289 4.7934 4.7934 4.9996 4.9996 5.8568 5.8568 6.5682 6.5682 7.8256 7.8256 8.5143 8.5143 9.8975 9.8975 10.7977 10.7977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.6219 0.2465 ( 3348 PWs) bands (ev): -28.1343 -28.1343 -28.1108 -28.1108 -11.0130 -11.0130 -10.9466 -10.9466 -9.9498 -9.9498 -9.8650 -9.8650 -9.8082 -9.8082 -9.7171 -9.7171 -2.0458 -2.0458 1.3620 1.3620 4.1523 4.1523 5.0700 5.0700 6.0754 6.0754 6.4432 6.4432 8.3998 8.3998 9.0483 9.0483 9.4420 9.4420 10.3877 10.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.6219 0.4929 ( 3350 PWs) bands (ev): -28.1260 -28.1260 -28.1124 -28.1124 -11.0117 -11.0117 -10.9732 -10.9732 -9.9561 -9.9561 -9.8773 -9.8773 -9.8249 -9.8249 -9.7544 -9.7544 -1.5156 -1.5156 0.4187 0.4187 4.6918 4.6918 4.9476 4.9476 5.8051 5.8051 6.5422 6.5422 7.8829 7.8829 8.5327 8.5327 10.0010 10.0010 10.7405 10.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5331 0.2465 ( 3342 PWs) bands (ev): -28.1332 -28.1332 -28.1124 -28.1124 -11.0077 -11.0077 -10.9465 -10.9465 -9.9476 -9.9476 -9.8548 -9.8548 -9.8056 -9.8056 -9.7198 -9.7198 -2.0942 -2.0942 1.2825 1.2825 4.4845 4.4845 4.9018 4.9018 6.0749 6.0749 6.7823 6.7823 8.3220 8.3220 8.9489 8.9489 9.4375 9.4375 10.2702 10.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5331 0.4929 ( 3347 PWs) bands (ev): -28.1255 -28.1255 -28.1134 -28.1134 -11.0096 -11.0096 -10.9741 -10.9741 -9.9574 -9.9574 -9.8835 -9.8835 -9.8121 -9.8121 -9.7465 -9.7465 -1.5277 -1.5277 0.4555 0.4555 4.3937 4.3937 5.1212 5.1212 5.8058 5.8058 6.6544 6.6544 7.8020 7.8020 8.7654 8.7654 10.0341 10.0341 10.5648 10.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3021 0.2465 ( 3341 PWs) bands (ev): -28.1365 -28.1365 -28.1101 -28.1101 -11.0165 -11.0165 -10.9222 -10.9222 -9.9497 -9.9497 -9.8343 -9.8343 -9.8023 -9.8023 -9.7137 -9.7137 -2.2571 -2.2571 1.2084 1.2084 4.5653 4.5653 5.2751 5.2751 6.1934 6.1934 7.2782 7.2782 8.3032 8.3032 8.9120 8.9120 9.4879 9.4879 9.6518 9.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3021 0.4929 ( 3352 PWs) bands (ev): -28.1276 -28.1276 -28.1123 -28.1123 -11.0134 -11.0134 -10.9593 -10.9593 -9.9510 -9.9510 -9.8721 -9.8721 -9.8116 -9.8116 -9.7431 -9.7431 -1.6196 -1.6196 0.5038 0.5038 4.1413 4.1413 5.5565 5.5565 5.8482 5.8482 6.8380 6.8380 7.6548 7.6548 8.7445 8.7445 9.7840 9.7840 10.5743 10.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0711 0.2465 ( 3339 PWs) bands (ev): -28.1400 -28.1400 -28.1071 -28.1071 -11.0266 -11.0266 -10.9023 -10.9023 -9.9576 -9.9576 -9.8321 -9.8321 -9.7847 -9.7847 -9.7094 -9.7094 -2.3741 -2.3741 1.2078 1.2078 4.6476 4.6476 5.6846 5.6846 5.9220 5.9220 7.8615 7.8615 8.0985 8.0985 8.6968 8.6968 8.9623 8.9623 10.0229 10.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0711 0.4929 ( 3353 PWs) bands (ev): -28.1297 -28.1297 -28.1107 -28.1107 -11.0168 -11.0168 -10.9459 -10.9459 -9.9447 -9.9447 -9.8533 -9.8533 -9.8207 -9.8207 -9.7508 -9.7508 -1.6966 -1.6966 0.5141 0.5141 4.1842 4.1842 5.8287 5.8287 5.9057 5.9057 6.9107 6.9107 7.3661 7.3661 8.5331 8.5331 9.4436 9.4436 10.1842 10.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.3199 0.2465 ( 3351 PWs) bands (ev): -28.1366 -28.1366 -28.1090 -28.1090 -11.0200 -11.0200 -10.9309 -10.9309 -9.9529 -9.9529 -9.8506 -9.8506 -9.8111 -9.8111 -9.7117 -9.7117 -2.1405 -2.1405 1.3286 1.3286 4.3391 4.3391 5.0747 5.0747 6.0323 6.0323 6.6506 6.6506 8.4696 8.4696 9.2653 9.2653 9.4446 9.4446 10.2600 10.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.3199 0.4929 ( 3351 PWs) bands (ev): -28.1274 -28.1274 -28.1115 -28.1115 -11.0147 -11.0147 -10.9632 -10.9632 -9.9484 -9.9484 -9.8729 -9.8729 -9.8253 -9.8253 -9.7564 -9.7564 -1.5716 -1.5716 0.4364 0.4364 4.5762 4.5762 5.2390 5.2390 5.7250 5.7250 6.5930 6.5930 7.7282 7.7282 8.5830 8.5830 10.1990 10.1990 10.8550 10.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.5509 0.2465 ( 3348 PWs) bands (ev): -28.1343 -28.1343 -28.1108 -28.1108 -11.0130 -11.0130 -10.9466 -10.9466 -9.9498 -9.9498 -9.8650 -9.8650 -9.8082 -9.8082 -9.7171 -9.7171 -2.0458 -2.0458 1.3620 1.3620 4.1523 4.1523 5.0700 5.0700 6.0754 6.0754 6.4432 6.4432 8.3998 8.3998 9.0483 9.0483 9.4420 9.4420 10.3877 10.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.5509 0.4929 ( 3350 PWs) bands (ev): -28.1260 -28.1260 -28.1124 -28.1124 -11.0117 -11.0117 -10.9732 -10.9732 -9.9561 -9.9561 -9.8773 -9.8773 -9.8249 -9.8249 -9.7544 -9.7544 -1.5156 -1.5156 0.4187 0.4187 4.6918 4.6918 4.9476 4.9476 5.8051 5.8051 6.5422 6.5422 7.8829 7.8829 8.5327 8.5327 10.0010 10.0010 10.7405 10.7405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7819 0.2465 ( 3347 PWs) bands (ev): -28.1310 -28.1310 -28.1146 -28.1146 -10.9986 -10.9986 -10.9571 -10.9571 -9.9435 -9.9435 -9.8622 -9.8622 -9.7965 -9.7965 -9.7262 -9.7262 -2.0714 -2.0714 1.2680 1.2680 4.5410 4.5410 4.7463 4.7463 6.2898 6.2898 6.8134 6.8134 8.1896 8.1896 8.7392 8.7392 9.7552 9.7552 9.8471 9.8471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7819 0.4929 ( 3354 PWs) bands (ev): -28.1242 -28.1242 -28.1147 -28.1147 -11.0052 -11.0052 -10.9813 -10.9813 -9.9624 -9.9624 -9.8872 -9.8872 -9.8053 -9.8053 -9.7431 -9.7431 -1.5056 -1.5056 0.4671 0.4671 4.3335 4.3335 4.9593 4.9593 5.9097 5.9097 6.6855 6.6855 8.0766 8.0766 8.7370 8.7370 9.7611 9.7611 10.3957 10.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3731 0.2465 ( 3346 PWs) bands (ev): -28.1305 -28.1305 -28.1161 -28.1161 -10.9930 -10.9930 -10.9505 -10.9505 -9.9355 -9.9355 -9.8484 -9.8484 -9.7930 -9.7930 -9.7259 -9.7259 -2.1829 -2.1829 1.1399 1.1399 4.4855 4.4855 5.3112 5.3112 6.3323 6.3323 7.5261 7.5261 8.0236 8.0236 8.8133 8.8133 9.5134 9.5134 9.7972 9.7972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3731 0.4929 ( 3346 PWs) bands (ev): -28.1241 -28.1241 -28.1158 -28.1158 -11.0034 -11.0034 -10.9785 -10.9785 -9.9583 -9.9583 -9.8934 -9.8934 -9.7868 -9.7868 -9.7338 -9.7338 -1.5540 -1.5540 0.5330 0.5330 3.8919 3.8919 5.3442 5.3442 5.9700 5.9700 6.9513 6.9513 8.0594 8.0594 9.1516 9.1516 9.4027 9.4027 10.2774 10.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1421 0.2465 ( 3338 PWs) bands (ev): -28.1338 -28.1338 -28.1133 -28.1133 -11.0044 -11.0044 -10.9307 -10.9307 -9.9393 -9.9393 -9.8325 -9.8325 -9.7975 -9.7975 -9.7187 -9.7187 -2.2744 -2.2744 1.1135 1.1135 4.4397 4.4397 5.7772 5.7772 6.3180 6.3180 7.7888 7.7888 8.1032 8.1032 8.5861 8.5861 9.1327 9.1327 9.8711 9.8711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1421 0.4929 ( 3349 PWs) bands (ev): -28.1261 -28.1261 -28.1143 -28.1143 -11.0089 -11.0089 -10.9663 -10.9663 -9.9540 -9.9540 -9.8850 -9.8850 -9.7906 -9.7906 -9.7321 -9.7321 -1.6119 -1.6119 0.5520 0.5520 3.8176 3.8176 5.6628 5.6628 5.9763 5.9763 7.0768 7.0768 7.8519 7.8519 8.6851 8.6851 9.9371 9.9371 9.9598 9.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.0889 0.2465 ( 3341 PWs) bands (ev): -28.1365 -28.1365 -28.1101 -28.1101 -11.0165 -11.0165 -10.9222 -10.9222 -9.9497 -9.9497 -9.8343 -9.8343 -9.8023 -9.8023 -9.7137 -9.7137 -2.2571 -2.2571 1.2084 1.2084 4.5653 4.5653 5.2751 5.2751 6.1934 6.1934 7.2782 7.2782 8.3032 8.3032 8.9120 8.9120 9.4879 9.4879 9.6518 9.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.0889 0.4929 ( 3352 PWs) bands (ev): -28.1276 -28.1276 -28.1123 -28.1123 -11.0134 -11.0134 -10.9593 -10.9593 -9.9510 -9.9510 -9.8721 -9.8721 -9.8116 -9.8116 -9.7431 -9.7431 -1.6196 -1.6196 0.5038 0.5038 4.1413 4.1413 5.5565 5.5565 5.8482 5.8482 6.8380 6.8380 7.6548 7.6548 8.7445 8.7445 9.7840 9.7840 10.5743 10.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000 0.2488 0.2465 ( 3342 PWs) bands (ev): -28.1332 -28.1332 -28.1124 -28.1124 -11.0077 -11.0077 -10.9465 -10.9465 -9.9476 -9.9476 -9.8548 -9.8548 -9.8056 -9.8056 -9.7198 -9.7198 -2.0942 -2.0942 1.2825 1.2825 4.4845 4.4845 4.9018 4.9018 6.0749 6.0749 6.7823 6.7823 8.3220 8.3220 8.9489 8.9489 9.4375 9.4375 10.2702 10.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2488 0.4929 ( 3347 PWs) bands (ev): -28.1255 -28.1255 -28.1134 -28.1134 -11.0096 -11.0096 -10.9741 -10.9741 -9.9574 -9.9574 -9.8835 -9.8835 -9.8121 -9.8121 -9.7465 -9.7465 -1.5277 -1.5277 0.4555 0.4555 4.3937 4.3937 5.1212 5.1212 5.8058 5.8058 6.6544 6.6544 7.8020 7.8020 8.7654 8.7654 10.0341 10.0341 10.5648 10.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0178 0.2465 ( 3346 PWs) bands (ev): -28.1305 -28.1305 -28.1161 -28.1161 -10.9930 -10.9930 -10.9505 -10.9505 -9.9355 -9.9355 -9.8484 -9.8484 -9.7930 -9.7930 -9.7259 -9.7259 -2.1829 -2.1829 1.1399 1.1399 4.4855 4.4855 5.3112 5.3112 6.3323 6.3323 7.5261 7.5261 8.0236 8.0236 8.8133 8.8133 9.5134 9.5134 9.7972 9.7972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.6022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0178 0.4929 ( 3346 PWs) bands (ev): -28.1241 -28.1241 -28.1158 -28.1158 -11.0034 -11.0034 -10.9785 -10.9785 -9.9583 -9.9583 -9.8934 -9.8934 -9.7868 -9.7868 -9.7338 -9.7338 -1.5540 -1.5540 0.5330 0.5330 3.8919 3.8919 5.3442 5.3442 5.9700 5.9700 6.9513 6.9513 8.0594 8.0594 9.1516 9.1516 9.4027 9.4027 10.2774 10.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.5317 ev ! total energy = -164.17660415 Ry Harris-Foulkes estimate = -164.17660415 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.60572825 Ry hartree contribution = 24.47459118 Ry xc contribution = -50.04900162 Ry ewald contribution = -106.99637119 Ry smearing contrib. (-TS) = -0.00009427 Ry convergence has been achieved in 10 iterations Writing output data file SrGe.save init_run : 8.91s CPU 19.51s WALL ( 1 calls) electrons : 159.25s CPU 162.28s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 6.35s WALL ( 1 calls) potinit : 0.21s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 137.13s CPU 138.31s WALL ( 11 calls) sum_band : 20.00s CPU 20.48s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.93s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.58s WALL ( 11 calls) newd : 1.61s CPU 1.72s WALL ( 11 calls) mix_rho : 0.33s CPU 1.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.43s WALL ( 2576 calls) cegterg : 130.99s CPU 131.92s WALL ( 1232 calls) Called by sum_band: sum_band:bec : 1.52s CPU 2.04s WALL ( 1232 calls) addusdens : 0.48s CPU 0.48s WALL ( 11 calls) Called by *egterg: h_psi : 81.71s CPU 84.46s WALL ( 5132 calls) s_psi : 6.48s CPU 6.77s WALL ( 5132 calls) g_psi : 0.10s CPU 0.15s WALL ( 3788 calls) cdiaghg : 26.11s CPU 25.67s WALL ( 4908 calls) cegterg:over : 8.73s CPU 7.49s WALL ( 3788 calls) cegterg:upda : 0.65s CPU 1.71s WALL ( 3788 calls) cegterg:last : 0.31s CPU 0.77s WALL ( 1232 calls) Called by h_psi: h_psi:vloc : 68.35s CPU 70.25s WALL ( 5132 calls) h_psi:vnl : 13.25s CPU 13.90s WALL ( 5132 calls) add_vuspsi : 3.48s CPU 5.22s WALL ( 5132 calls) General routines calbec : 13.14s CPU 11.47s WALL ( 6364 calls) fft : 0.30s CPU 1.39s WALL ( 335 calls) ffts : 0.05s CPU 0.05s WALL ( 88 calls) fftw : 77.15s CPU 78.62s WALL ( 538456 calls) interpolate : 0.13s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 50.09s CPU 50.63s WALL ( 538879 calls) PWSCF : 2m59.76s CPU 3m43.94s WALL This run was terminated on: 7:15:32 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=