Program PWSCF v.5.1.1 starts on 8Oct2015 at 23:16:20 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 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 file Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized 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 26 14 4 676 281 46 Max 27 15 5 681 293 51 Sum 1269 719 223 32539 13731 2343 bravais-lattice index = 14 lattice parameter (alat) = 7.1192 a.u. unit-cell volume = 325.4102 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 7.119206 celldm(2)= 1.000000 celldm(3)= 0.939978 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.281906 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.281906 0.959442 0.000000 ) a(3) = ( 0.000000 0.000000 0.939978 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.293822 -0.000000 ) b(2) = ( 0.000000 1.042272 -0.000000 ) b(3) = ( 0.000000 0.000000 1.063855 ) PseudoPot. # 1 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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. # 3 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Co 9.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 1.00) 2 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [0,0,1] 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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1519792), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3039585), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4559377), wk = 0.0058309 k( 5) = ( 0.0000000 0.1488960 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1488960 0.1519792), wk = 0.0116618 k( 7) = ( 0.0000000 0.1488960 0.3039585), wk = 0.0116618 k( 8) = ( 0.0000000 0.1488960 0.4559377), wk = 0.0116618 k( 9) = ( 0.0000000 0.2977921 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2977921 0.1519792), wk = 0.0116618 k( 11) = ( 0.0000000 0.2977921 0.3039585), wk = 0.0116618 k( 12) = ( 0.0000000 0.2977921 0.4559377), wk = 0.0116618 k( 13) = ( 0.0000000 0.4466881 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4466881 0.1519792), wk = 0.0116618 k( 15) = ( 0.0000000 0.4466881 0.3039585), wk = 0.0116618 k( 16) = ( 0.0000000 0.4466881 0.4559377), wk = 0.0116618 k( 17) = ( 0.1428571 0.0419746 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.0419746 0.1519792), wk = 0.0116618 k( 19) = ( 0.1428571 0.0419746 0.3039585), wk = 0.0116618 k( 20) = ( 0.1428571 0.0419746 0.4559377), wk = 0.0116618 k( 21) = ( 0.1428571 0.1908707 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1908707 0.1519792), wk = 0.0116618 k( 23) = ( 0.1428571 0.1908707 0.3039585), wk = 0.0116618 k( 24) = ( 0.1428571 0.1908707 0.4559377), wk = 0.0116618 k( 25) = ( 0.1428571 0.3397667 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.3397667 0.1519792), wk = 0.0116618 k( 27) = ( 0.1428571 0.3397667 0.3039585), wk = 0.0116618 k( 28) = ( 0.1428571 0.3397667 0.4559377), wk = 0.0116618 k( 29) = ( 0.1428571 0.4886627 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4886627 0.1519792), wk = 0.0116618 k( 31) = ( 0.1428571 0.4886627 0.3039585), wk = 0.0116618 k( 32) = ( 0.1428571 0.4886627 0.4559377), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4047135 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4047135 0.1519792), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4047135 0.3039585), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4047135 0.4559377), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2558175 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2558175 0.1519792), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2558175 0.3039585), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2558175 0.4559377), wk = 0.0116618 k( 41) = ( 0.1428571 -0.1069214 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1069214 0.1519792), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1069214 0.3039585), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1069214 0.4559377), wk = 0.0116618 k( 45) = ( 0.2857143 0.0839492 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.0839492 0.1519792), wk = 0.0116618 k( 47) = ( 0.2857143 0.0839492 0.3039585), wk = 0.0116618 k( 48) = ( 0.2857143 0.0839492 0.4559377), wk = 0.0116618 k( 49) = ( 0.2857143 0.2328453 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.2328453 0.1519792), wk = 0.0116618 k( 51) = ( 0.2857143 0.2328453 0.3039585), wk = 0.0116618 k( 52) = ( 0.2857143 0.2328453 0.4559377), wk = 0.0116618 k( 53) = ( 0.2857143 0.3817413 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.3817413 0.1519792), wk = 0.0116618 k( 55) = ( 0.2857143 0.3817413 0.3039585), wk = 0.0116618 k( 56) = ( 0.2857143 0.3817413 0.4559377), wk = 0.0116618 k( 57) = ( 0.2857143 0.5306374 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.5306374 0.1519792), wk = 0.0116618 k( 59) = ( 0.2857143 0.5306374 0.3039585), wk = 0.0116618 k( 60) = ( 0.2857143 0.5306374 0.4559377), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3627389 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3627389 0.1519792), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3627389 0.3039585), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3627389 0.4559377), wk = 0.0116618 k( 65) = ( 0.2857143 -0.2138429 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2138429 0.1519792), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2138429 0.3039585), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2138429 0.4559377), wk = 0.0116618 k( 69) = ( 0.2857143 -0.0649468 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.0649468 0.1519792), wk = 0.0116618 k( 71) = ( 0.2857143 -0.0649468 0.3039585), wk = 0.0116618 k( 72) = ( 0.2857143 -0.0649468 0.4559377), wk = 0.0116618 k( 73) = ( 0.4285714 0.1259239 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.1259239 0.1519792), wk = 0.0116618 k( 75) = ( 0.4285714 0.1259239 0.3039585), wk = 0.0116618 k( 76) = ( 0.4285714 0.1259239 0.4559377), wk = 0.0116618 k( 77) = ( 0.4285714 0.2748199 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.2748199 0.1519792), wk = 0.0116618 k( 79) = ( 0.4285714 0.2748199 0.3039585), wk = 0.0116618 k( 80) = ( 0.4285714 0.2748199 0.4559377), wk = 0.0116618 k( 81) = ( 0.4285714 0.4237159 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.4237159 0.1519792), wk = 0.0116618 k( 83) = ( 0.4285714 0.4237159 0.3039585), wk = 0.0116618 k( 84) = ( 0.4285714 0.4237159 0.4559377), wk = 0.0116618 k( 85) = ( 0.4285714 0.5726120 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.5726120 0.1519792), wk = 0.0116618 k( 87) = ( 0.4285714 0.5726120 0.3039585), wk = 0.0116618 k( 88) = ( 0.4285714 0.5726120 0.4559377), wk = 0.0116618 k( 89) = ( 0.4285714 -0.3207643 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.3207643 0.1519792), wk = 0.0116618 k( 91) = ( 0.4285714 -0.3207643 0.3039585), wk = 0.0116618 k( 92) = ( 0.4285714 -0.3207643 0.4559377), wk = 0.0116618 k( 93) = ( 0.4285714 -0.1718682 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.1718682 0.1519792), wk = 0.0116618 k( 95) = ( 0.4285714 -0.1718682 0.3039585), wk = 0.0116618 k( 96) = ( 0.4285714 -0.1718682 0.4559377), wk = 0.0116618 k( 97) = ( 0.4285714 -0.0229722 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.0229722 0.1519792), wk = 0.0116618 k( 99) = ( 0.4285714 -0.0229722 0.3039585), wk = 0.0116618 k( 100) = ( 0.4285714 -0.0229722 0.4559377), wk = 0.0116618 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0116618 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 17) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0116618 k( 19) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0116618 k( 20) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0116618 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0116618 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0116618 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0116618 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0116618 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0116618 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0116618 k( 41) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0116618 k( 45) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0116618 k( 47) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0116618 k( 48) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0116618 k( 49) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0116618 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0116618 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0116618 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0116618 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0116618 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0116618 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0116618 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0116618 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0116618 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0116618 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0116618 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0116618 k( 69) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0116618 k( 73) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0116618 k( 75) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0116618 k( 76) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0116618 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0116618 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0116618 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0116618 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0116618 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0116618 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0116618 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0116618 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0116618 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0116618 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0116618 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0116618 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0116618 k( 97) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0116618 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0116618 k( 100) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0116618 Dense grid: 32539 G-vectors FFT dimensions: ( 45, 45, 40) Smooth grid: 13731 G-vectors FFT dimensions: ( 32, 32, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 80, 36) NL pseudopotentials 0.06 Mb ( 40, 96) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 681) G-vector shells 0.00 Mb ( 335) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 80, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.99556, renormalised to 28.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 45.9 secs per-process dynamical memory: 39.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 56.0 secs total energy = -184.48385313 Ry Harris-Foulkes estimate = -184.77484706 Ry estimated scf accuracy < 0.67491188 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 2.2 total cpu time spent up to now is 65.0 secs total energy = -184.45160222 Ry Harris-Foulkes estimate = -184.69307935 Ry estimated scf accuracy < 1.13636749 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 2.0 total cpu time spent up to now is 72.9 secs total energy = -184.58228828 Ry Harris-Foulkes estimate = -184.62359136 Ry estimated scf accuracy < 0.24272612 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.9 secs total energy = -184.59182540 Ry Harris-Foulkes estimate = -184.61230309 Ry estimated scf accuracy < 0.36832841 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 88.4 secs total energy = -184.59988604 Ry Harris-Foulkes estimate = -184.60267948 Ry estimated scf accuracy < 0.00812815 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 4.8 total cpu time spent up to now is 100.2 secs total energy = -184.60050571 Ry Harris-Foulkes estimate = -184.60223550 Ry estimated scf accuracy < 0.00644778 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 2.2 total cpu time spent up to now is 107.9 secs total energy = -184.60134036 Ry Harris-Foulkes estimate = -184.60137809 Ry estimated scf accuracy < 0.00038452 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 4.3 total cpu time spent up to now is 119.7 secs total energy = -184.60135252 Ry Harris-Foulkes estimate = -184.60146206 Ry estimated scf accuracy < 0.00168168 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 2.0 total cpu time spent up to now is 127.8 secs total energy = -184.60140473 Ry Harris-Foulkes estimate = -184.60140501 Ry estimated scf accuracy < 0.00004391 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 135.6 secs total energy = -184.60140584 Ry Harris-Foulkes estimate = -184.60140922 Ry estimated scf accuracy < 0.00001520 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 1.3 total cpu time spent up to now is 142.3 secs total energy = -184.60140734 Ry Harris-Foulkes estimate = -184.60140727 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-10, avg # of iterations = 3.6 total cpu time spent up to now is 154.5 secs total energy = -184.60140752 Ry Harris-Foulkes estimate = -184.60140753 Ry estimated scf accuracy < 0.00000024 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 165.4 secs total energy = -184.60140758 Ry Harris-Foulkes estimate = -184.60140755 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 2.1 total cpu time spent up to now is 173.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1715 PWs) bands (ev): -29.3775 -29.3775 -10.3355 -10.3355 -8.9108 -8.9108 -8.8947 -8.8947 -2.4976 -2.4976 4.7606 4.7606 6.6232 6.6232 8.1294 8.1294 9.3958 9.3958 9.9978 9.9978 11.2070 11.2070 11.4333 11.4333 11.5424 11.5424 12.5964 12.5964 13.9089 13.9089 14.1977 14.1977 14.9160 14.9160 16.8318 16.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1520 ( 1723 PWs) bands (ev): -29.3717 -29.3717 -10.3674 -10.3542 -8.9804 -8.9626 -8.8963 -8.8931 -2.3629 -2.3474 4.8239 4.8242 6.6656 6.6664 7.9775 7.9860 8.6417 8.6661 10.6695 10.7045 11.0355 11.0692 11.1975 11.2214 11.4288 11.4775 12.7098 12.7283 14.0070 14.0281 14.2617 14.2664 14.5655 14.5679 16.1636 16.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3040 ( 1714 PWs) bands (ev): -29.3585 -29.3585 -10.4378 -10.4213 -9.1222 -9.0983 -8.8676 -8.8662 -2.0480 -2.0289 4.9742 4.9746 6.6605 6.6674 7.7004 7.7181 7.8456 7.8566 10.5339 10.5480 10.9470 10.9582 11.2135 11.2324 11.5473 11.5840 12.9758 13.0003 13.4438 13.4613 14.1805 14.1902 15.0030 15.0182 16.0544 16.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4559 ( 1708 PWs) bands (ev): -29.3479 -29.3479 -10.5004 -10.4933 -9.2035 -9.1931 -8.8443 -8.8439 -1.7886 -1.7801 5.1037 5.1039 6.5196 6.5256 7.2657 7.2837 7.7451 7.7473 10.2317 10.2373 10.6874 10.6911 11.1026 11.1057 12.1121 12.1155 12.9777 12.9859 13.2400 13.2509 14.1109 14.1135 15.1428 15.1544 16.8888 16.9298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1489-0.0000 ( 1715 PWs) bands (ev): -29.3746 -29.3746 -10.3546 -10.3475 -8.9564 -8.9430 -8.8955 -8.8933 -2.3817 -2.3750 4.5316 4.5373 6.7489 6.7522 8.3282 8.3411 9.2121 9.2139 10.1160 10.1165 10.9989 11.0187 11.2461 11.2634 11.4951 11.5129 12.3869 12.4488 13.8655 13.8808 14.6141 14.6463 15.0073 15.0101 16.8122 16.8403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1489 0.1520 ( 1720 PWs) bands (ev): -29.3689 -29.3689 -10.3807 -10.3665 -8.9941 -8.9737 -8.9233 -8.9116 -2.2666 -2.2496 4.6039 4.6110 6.7969 6.8013 8.1297 8.1449 8.6301 8.6561 10.4531 10.4827 10.9372 10.9499 11.1844 11.2009 11.4629 11.5108 12.4963 12.5565 13.9195 13.9553 14.4688 14.4916 14.8378 14.8730 16.5928 16.6249 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 = 0.0000 0.1489 0.3040 ( 1717 PWs) bands (ev): -29.3558 -29.3558 -10.4442 -10.4277 -9.1261 -9.1017 -8.8965 -8.8883 -2.0048 -1.9847 4.7807 4.7878 6.8265 6.8343 7.6427 7.6577 8.0326 8.0427 10.3855 10.4041 10.8176 10.8310 11.1934 11.2395 11.6451 11.6914 12.7530 12.8109 13.3236 13.3523 14.5754 14.6321 15.1529 15.1672 16.4407 16.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8579 0.0790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1489 0.4559 ( 1715 PWs) bands (ev): -29.3453 -29.3453 -10.5014 -10.4941 -9.2054 -9.1947 -8.8705 -8.8654 -1.7924 -1.7835 4.9478 4.9521 6.6797 6.6850 7.2724 7.2845 7.8637 7.8665 10.2469 10.2664 10.5392 10.5513 11.1456 11.1921 12.0679 12.0932 12.8157 12.8345 13.0367 13.0883 14.4899 14.5577 15.3800 15.3908 17.0186 17.0413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0566 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2978-0.0000 ( 1715 PWs) bands (ev): -29.3682 -29.3682 -10.3936 -10.3847 -9.0442 -9.0289 -8.8870 -8.8855 -2.1065 -2.0980 4.0864 4.0890 7.0877 7.0909 8.6031 8.6264 8.8348 8.8366 10.1045 10.1048 10.5358 10.5362 11.2552 11.2864 11.5481 11.5859 12.2022 12.2438 13.8428 13.8671 14.9986 15.0096 15.2388 15.2459 16.8043 16.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2978 0.1520 ( 1723 PWs) bands (ev): -29.3625 -29.3625 -10.4128 -10.3984 -9.0586 -9.0351 -8.9331 -8.9196 -2.0454 -2.0248 4.1697 4.1863 7.1257 7.1316 8.2752 8.2859 8.6496 8.6672 10.0829 10.0991 10.6245 10.6661 11.2213 11.2667 11.5541 11.6119 12.2891 12.3264 13.7588 13.7855 14.8129 14.8228 15.4607 15.4761 16.7800 16.8080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2978 0.3040 ( 1712 PWs) bands (ev): -29.3497 -29.3497 -10.4613 -10.4450 -9.1461 -9.1180 -8.9398 -8.9277 -1.9083 -1.8845 4.3902 4.4099 7.1736 7.1829 7.6536 7.6767 8.3223 8.3250 10.0567 10.0783 10.6317 10.6703 11.2094 11.2479 11.7109 11.7912 12.4879 12.5095 13.1948 13.2312 15.1798 15.2016 15.7235 15.7372 16.7593 16.7775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2978 0.4559 ( 1712 PWs) bands (ev): -29.3394 -29.3394 -10.5063 -10.4989 -9.2142 -9.2025 -8.9147 -8.9083 -1.8018 -1.7915 4.6102 4.6190 7.0133 7.0190 7.3600 7.3723 8.1303 8.1379 10.0770 10.1064 10.4737 10.4963 11.1825 11.2329 12.0167 12.0801 12.6021 12.6540 12.7681 12.7957 15.3203 15.3482 15.8279 15.8325 17.2346 17.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.6650 0.2073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4467-0.0000 ( 1709 PWs) bands (ev): -29.3630 -29.3630 -10.4249 -10.4209 -9.1023 -9.0957 -8.8795 -8.8790 -1.8716 -1.8677 3.7626 3.7628 7.4495 7.4539 8.5617 8.5626 8.6139 8.6260 9.6471 9.6498 10.7122 10.7127 11.1754 11.1830 11.7891 11.8011 12.2356 12.2513 13.7784 13.7921 14.7803 14.7892 15.6520 15.6576 16.8643 16.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4467 0.1520 ( 1713 PWs) bands (ev): -29.3574 -29.3574 -10.4406 -10.4281 -9.1141 -9.0923 -8.9264 -8.9150 -1.8611 -1.8375 3.8525 3.8772 7.4541 7.4607 8.2351 8.2546 8.6774 8.6874 9.6036 9.6177 10.7061 10.7474 11.1862 11.2570 11.6411 11.7165 12.2992 12.3390 13.5981 13.6299 14.8883 14.9196 15.7555 15.7797 16.9611 16.9942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4467 0.3040 ( 1715 PWs) bands (ev): -29.3448 -29.3448 -10.4779 -10.4623 -9.1725 -9.1416 -8.9568 -8.9446 -1.8311 -1.8032 4.1018 4.1296 7.4672 7.4778 7.7113 7.7468 8.5120 8.5129 9.6592 9.6757 10.6861 10.7215 11.2375 11.2781 11.6763 11.7477 12.3668 12.4038 13.1651 13.2124 15.3613 15.3819 15.9934 16.0269 17.2316 17.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4467 0.4559 ( 1725 PWs) bands (ev): -29.3347 -29.3347 -10.5131 -10.5062 -9.2266 -9.2138 -8.9380 -8.9337 -1.8101 -1.7981 4.3507 4.3618 7.2531 7.2625 7.5127 7.5217 8.3358 8.3403 9.7801 9.7988 10.6751 10.6859 11.1444 11.1608 12.0197 12.0812 12.3995 12.4078 12.7439 12.7868 15.8273 15.8379 16.1341 16.1487 17.6434 17.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9215 0.3351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0420-0.0000 ( 1715 PWs) bands (ev): -29.3746 -29.3746 -10.3546 -10.3475 -8.9564 -8.9430 -8.8955 -8.8933 -2.3817 -2.3750 4.5316 4.5373 6.7489 6.7522 8.3282 8.3411 9.2121 9.2139 10.1160 10.1165 10.9989 11.0187 11.2461 11.2634 11.4951 11.5129 12.3869 12.4488 13.8655 13.8808 14.6141 14.6464 15.0073 15.0101 16.8395 16.9698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0420 0.1520 ( 1720 PWs) bands (ev): -29.3689 -29.3689 -10.3807 -10.3665 -8.9941 -8.9737 -8.9233 -8.9116 -2.2666 -2.2496 4.6039 4.6110 6.7969 6.8013 8.1297 8.1449 8.6301 8.6561 10.4531 10.4827 10.9372 10.9499 11.1844 11.2009 11.4629 11.5108 12.4963 12.5565 13.9195 13.9553 14.4688 14.4916 14.8379 14.8730 16.5928 16.6249 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 = 0.1429 0.0420 0.3040 ( 1717 PWs) bands (ev): -29.3558 -29.3558 -10.4442 -10.4277 -9.1261 -9.1017 -8.8965 -8.8883 -2.0048 -1.9847 4.7807 4.7878 6.8265 6.8343 7.6427 7.6577 8.0326 8.0427 10.3855 10.4041 10.8176 10.8310 11.1934 11.2395 11.6451 11.6914 12.7530 12.8109 13.3236 13.3523 14.5754 14.6321 15.1529 15.1672 16.4407 16.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8579 0.0790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0420 0.4559 ( 1715 PWs) bands (ev): -29.3453 -29.3453 -10.5014 -10.4941 -9.2054 -9.1947 -8.8705 -8.8654 -1.7924 -1.7835 4.9478 4.9521 6.6797 6.6850 7.2724 7.2845 7.8637 7.8665 10.2469 10.2664 10.5392 10.5513 11.1456 11.1921 12.0679 12.0932 12.8157 12.8345 13.0367 13.0883 14.4899 14.5577 15.3800 15.3908 17.0186 17.0413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0566 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1909-0.0000 ( 1713 PWs) bands (ev): -29.3715 -29.3714 -10.3767 -10.3614 -8.9983 -8.9630 -8.9149 -8.9041 -2.2371 -2.2189 4.1650 4.1653 7.3504 7.3523 8.2598 8.2817 8.9497 8.9559 10.1448 10.1556 10.4844 10.5005 11.3664 11.4216 11.6099 11.6578 12.2980 12.3950 14.1886 14.2089 14.7363 14.7492 15.0927 15.1373 16.7452 16.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1909 0.1520 ( 1730 PWs) bands (ev): -29.3657 -29.3657 -10.3975 -10.3796 -9.0036 -8.9814 -8.9548 -8.9462 -2.1469 -2.1235 4.2450 4.2588 7.3799 7.3866 8.0784 8.0928 8.4808 8.5000 10.1785 10.1981 10.6865 10.7203 11.3238 11.3973 11.5792 11.6171 12.4311 12.5159 14.0341 14.0698 14.5649 14.5911 15.1358 15.1785 17.1270 17.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1909 0.3040 ( 1711 PWs) bands (ev): -29.3529 -29.3529 -10.4521 -10.4346 -9.1265 -9.1019 -8.9344 -8.9163 -1.9476 -1.9244 4.4499 4.4681 7.2971 7.3084 7.7482 7.7709 7.8625 7.8718 10.2181 10.2334 10.7000 10.7188 11.2779 11.3548 11.7067 11.7541 12.7039 12.7711 13.1443 13.1914 14.9676 15.0575 15.6293 15.6447 16.8114 16.8815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.6151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1909 0.4559 ( 1720 PWs) bands (ev): -29.3425 -29.3425 -10.5028 -10.4945 -9.2045 -9.1928 -8.9040 -8.8910 -1.7893 -1.7793 4.6429 4.6518 6.9208 6.9370 7.5145 7.5216 7.8134 7.8176 10.2337 10.2516 10.4486 10.4629 11.2329 11.3048 12.0208 12.0677 12.4932 12.5417 13.0039 13.0687 15.0112 15.1091 16.3548 16.3699 16.9886 17.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3398-0.0000 ( 1719 PWs) bands (ev): -29.3651 -29.3651 -10.4136 -10.3952 -9.0758 -9.0377 -8.9129 -8.9044 -1.9833 -1.9570 3.9334 3.9436 7.4531 7.4556 8.2240 8.2540 8.5955 8.6028 9.9859 9.9941 10.6322 10.6468 11.2681 11.3122 11.9728 12.0116 12.0846 12.1748 14.2188 14.2401 14.4412 14.4688 15.3878 15.4051 16.7329 16.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3398 0.1520 ( 1719 PWs) bands (ev): -29.3595 -29.3595 -10.4285 -10.4087 -9.0699 -9.0367 -8.9649 -8.9522 -1.9412 -1.9119 4.0103 4.0336 7.4827 7.4932 8.1247 8.1412 8.2811 8.2983 10.0609 10.0699 10.6680 10.7108 11.2373 11.3056 11.8613 11.8922 12.2099 12.2715 13.7246 13.7658 14.9223 14.9573 15.6130 15.6338 16.9401 17.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3398 0.3040 ( 1708 PWs) bands (ev): -29.3469 -29.3469 -10.4696 -10.4512 -9.1390 -9.1113 -8.9831 -8.9608 -1.8531 -1.8272 4.1921 4.2183 7.5200 7.5431 7.6961 7.7271 7.9741 7.9874 10.1864 10.2035 10.5983 10.6183 11.2802 11.3261 11.8143 11.8741 12.3602 12.4064 13.0947 13.1524 15.4603 15.5189 16.2021 16.2193 16.9575 16.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3398 0.4559 ( 1718 PWs) bands (ev): -29.3367 -29.3367 -10.5095 -10.4999 -9.2084 -9.1956 -8.9532 -8.9359 -1.7869 -1.7761 4.3447 4.3556 7.2314 7.2617 7.6156 7.6232 7.9242 7.9281 10.2651 10.2886 10.3861 10.4015 11.3126 11.3263 11.9945 12.0515 12.4957 12.5060 12.6570 12.6951 15.6572 15.7135 16.5116 16.5356 17.2761 17.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4887-0.0000 ( 1711 PWs) bands (ev): -29.3604 -29.3604 -10.4394 -10.4254 -9.1244 -9.0971 -8.9015 -8.8969 -1.8081 -1.7833 3.8780 3.8942 7.2642 7.2651 8.1936 8.2141 8.4063 8.4132 10.0402 10.0471 10.7482 10.7678 11.1050 11.1466 11.9229 12.0068 12.0651 12.1158 14.2221 14.2304 14.2566 14.2800 15.5033 15.5136 17.1240 17.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4887 0.1520 ( 1714 PWs) bands (ev): -29.3548 -29.3548 -10.4513 -10.4343 -9.1208 -9.0929 -8.9521 -8.9408 -1.8024 -1.7733 3.9543 3.9829 7.2754 7.2865 8.1499 8.1685 8.2399 8.2596 10.0549 10.0632 10.7436 10.7882 11.0756 11.1263 11.8552 11.8945 12.1189 12.1453 13.7005 13.7293 14.8730 14.9186 15.7367 15.7484 17.2345 17.2583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4887 0.3040 ( 1715 PWs) bands (ev): -29.3423 -29.3423 -10.4844 -10.4670 -9.1638 -9.1332 -8.9937 -8.9753 -1.7944 -1.7678 4.1275 4.1559 7.3429 7.3566 7.7490 7.7808 8.1795 8.1976 10.1224 10.1292 10.6096 10.6355 11.2275 11.2384 11.8066 11.8421 12.1182 12.1631 13.2488 13.2970 15.4600 15.4915 16.0827 16.1154 17.3605 17.4007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4887 0.4559 ( 1720 PWs) bands (ev): -29.3323 -29.3323 -10.5170 -10.5078 -9.2190 -9.2059 -8.9736 -8.9592 -1.7913 -1.7802 4.2662 4.2773 7.3566 7.3876 7.4901 7.5150 8.1483 8.1659 10.1767 10.1892 10.4472 10.4704 11.3660 11.4088 11.8907 11.9222 12.1944 12.2483 12.8053 12.8625 15.7057 15.7141 16.2945 16.3277 17.8660 17.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1147 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4047 0.0000 ( 1712 PWs) bands (ev): -29.3608 -29.3608 -10.4308 -10.4254 -9.1096 -9.0983 -8.8959 -8.8941 -1.8540 -1.8400 4.0846 4.0980 6.8483 6.8527 8.3807 8.3849 8.4932 8.4997 10.1762 10.1878 10.7005 10.7240 10.9537 10.9925 11.8434 11.8952 11.9052 11.9594 13.9052 13.9397 14.7021 14.7027 15.4463 15.4541 17.0472 17.0714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4047 0.1520 ( 1713 PWs) bands (ev): -29.3553 -29.3553 -10.4457 -10.4328 -9.1125 -9.0916 -8.9474 -8.9365 -1.8413 -1.8190 4.1656 4.1901 6.8758 6.8838 8.1287 8.1415 8.5051 8.5207 10.1276 10.1462 10.6982 10.7513 10.9236 10.9710 11.8060 11.8301 12.0010 12.0200 13.8326 13.8477 14.8521 14.8717 15.6704 15.6739 17.0308 17.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4047 0.3040 ( 1708 PWs) bands (ev): -29.3427 -29.3427 -10.4820 -10.4661 -9.1640 -9.1335 -8.9852 -8.9713 -1.8153 -1.7919 4.3458 4.3704 6.9816 6.9926 7.6761 7.6969 8.4184 8.4305 10.0389 10.0666 10.6113 10.6494 11.1413 11.1545 11.8042 11.8394 12.0676 12.1042 13.4609 13.4872 15.2771 15.3002 15.7771 15.7952 17.0886 17.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4047 0.4559 ( 1716 PWs) bands (ev): -29.3326 -29.3326 -10.5162 -10.5086 -9.2207 -9.2081 -8.9653 -8.9568 -1.7980 -1.7880 4.4871 4.4974 7.1312 7.1454 7.3186 7.3426 8.2902 8.3054 10.0432 10.0708 10.4993 10.5177 11.4071 11.4525 11.8480 11.8893 12.2080 12.2586 12.8718 12.9200 15.2948 15.3006 16.0597 16.0902 17.7200 17.7390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.0000 ( 1721 PWs) bands (ev): -29.3662 -29.3661 -10.3950 -10.3942 -9.0407 -9.0400 -8.9001 -8.8999 -2.0836 -2.0806 4.5679 4.5761 6.2532 6.2536 8.6228 8.6309 8.8113 8.8149 10.2680 10.2751 10.7986 10.8241 10.8860 10.9156 11.7037 11.7392 11.9186 11.9636 13.8700 13.8929 14.9575 14.9586 15.0101 15.0167 16.4487 16.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.1520 ( 1713 PWs) bands (ev): -29.3605 -29.3605 -10.4168 -10.4045 -9.0527 -9.0325 -8.9537 -8.9421 -2.0268 -2.0114 4.6304 4.6437 6.3436 6.3470 8.2243 8.2320 8.6975 8.7162 10.3707 10.3948 10.7054 10.7329 10.8931 10.9108 11.7507 11.7835 11.9794 12.0164 13.8459 13.8718 14.7959 14.8216 15.5322 15.5482 16.4464 16.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.3040 ( 1709 PWs) bands (ev): -29.3477 -29.3477 -10.4648 -10.4492 -9.1402 -9.1126 -8.9607 -8.9529 -1.8978 -1.8794 4.7617 4.7749 6.5787 6.5843 7.5760 7.5875 8.4135 8.4223 10.2309 10.2583 10.6698 10.7121 11.0713 11.0743 11.8440 11.8983 12.0946 12.1413 13.5521 13.5726 15.1097 15.1301 15.4815 15.4942 16.4862 16.5081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.4559 ( 1713 PWs) bands (ev): -29.3374 -29.3374 -10.5087 -10.5017 -9.2113 -9.2001 -8.9335 -8.9310 -1.7980 -1.7900 4.8592 4.8655 6.8401 6.8491 7.1115 7.1252 8.1680 8.1749 10.2085 10.2398 10.4456 10.4757 11.3201 11.3457 11.9468 11.9797 12.3811 12.4080 13.1292 13.1557 14.6518 14.6674 15.3148 15.3294 17.3809 17.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1069 0.0000 ( 1737 PWs) bands (ev): -29.3723 -29.3723 -10.3610 -10.3610 -8.9650 -8.9650 -8.9045 -8.9045 -2.3152 -2.3152 4.8811 4.8811 6.0728 6.0728 8.5446 8.5446 9.1455 9.1455 10.1417 10.1417 10.9829 10.9829 11.2350 11.2350 11.6168 11.6168 12.1648 12.1648 14.0162 14.0162 14.3145 14.3145 14.9263 14.9263 16.5754 16.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1069 0.1520 ( 1714 PWs) bands (ev): -29.3665 -29.3665 -10.3885 -10.3758 -8.9948 -8.9728 -8.9425 -8.9404 -2.2145 -2.2003 4.9184 4.9186 6.1875 6.1900 8.2529 8.2679 8.6740 8.7027 10.5760 10.5811 10.7743 10.7941 11.1191 11.1523 11.6245 11.6463 12.2376 12.2622 13.8603 13.8956 14.3644 14.3646 15.2347 15.2471 16.4534 16.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1069 0.3040 ( 1711 PWs) bands (ev): -29.3535 -29.3535 -10.4489 -10.4329 -9.1265 -9.1019 -8.9139 -8.9135 -1.9816 -1.9642 5.0012 5.0015 6.4465 6.4466 7.5728 7.5801 8.2297 8.2412 10.4075 10.4231 10.8662 10.8933 11.0756 11.0773 11.7617 11.7857 12.3984 12.4357 13.4555 13.4882 14.8956 14.9116 14.9913 14.9985 16.3442 16.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1069 0.4559 ( 1711 PWs) bands (ev): -29.3430 -29.3430 -10.5031 -10.4961 -9.2059 -9.1954 -8.8879 -8.8879 -1.7945 -1.7868 5.0657 5.0658 6.6597 6.6664 7.0750 7.0885 7.9817 7.9831 10.2630 10.2739 10.5705 10.5867 11.2059 11.2085 12.0481 12.0591 12.6845 12.7092 13.2256 13.2386 14.5606 14.5787 14.6094 14.6094 17.1187 17.1208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0839-0.0000 ( 1715 PWs) bands (ev): -29.3682 -29.3682 -10.3936 -10.3847 -9.0442 -9.0289 -8.8870 -8.8855 -2.1065 -2.0980 4.0864 4.0890 7.0877 7.0909 8.6031 8.6264 8.8348 8.8366 10.1045 10.1048 10.5358 10.5362 11.2552 11.2864 11.5481 11.5859 12.2022 12.2438 13.8428 13.8671 14.9986 15.0096 15.2388 15.2459 16.8043 16.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0839 0.1520 ( 1723 PWs) bands (ev): -29.3625 -29.3625 -10.4128 -10.3984 -9.0586 -9.0351 -8.9331 -8.9196 -2.0454 -2.0248 4.1697 4.1863 7.1257 7.1316 8.2752 8.2859 8.6496 8.6672 10.0829 10.0991 10.6245 10.6661 11.2213 11.2667 11.5541 11.6119 12.2891 12.3264 13.7588 13.7855 14.8129 14.8228 15.4607 15.4761 16.7800 16.8080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0839 0.3040 ( 1712 PWs) bands (ev): -29.3497 -29.3497 -10.4613 -10.4450 -9.1461 -9.1180 -8.9398 -8.9277 -1.9083 -1.8845 4.3902 4.4099 7.1736 7.1829 7.6536 7.6767 8.3223 8.3250 10.0567 10.0783 10.6317 10.6703 11.2094 11.2479 11.7109 11.7912 12.4879 12.5095 13.1948 13.2312 15.1798 15.2016 15.7235 15.7372 16.7593 16.7775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0839 0.4559 ( 1712 PWs) bands (ev): -29.3394 -29.3394 -10.5063 -10.4989 -9.2142 -9.2025 -8.9147 -8.9083 -1.8018 -1.7915 4.6102 4.6190 7.0133 7.0190 7.3600 7.3723 8.1303 8.1379 10.0770 10.1064 10.4737 10.4963 11.1825 11.2329 12.0167 12.0801 12.6021 12.6540 12.7681 12.7957 15.3203 15.3482 15.8279 15.8325 17.2346 17.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.6650 0.2073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2328-0.0000 ( 1719 PWs) bands (ev): -29.3651 -29.3651 -10.4136 -10.3952 -9.0758 -9.0377 -8.9129 -8.9044 -1.9833 -1.9570 3.9334 3.9436 7.4531 7.4556 8.2240 8.2540 8.5955 8.6028 9.9859 9.9941 10.6322 10.6468 11.2681 11.3122 11.9728 12.0116 12.0846 12.1748 14.2188 14.2401 14.4412 14.4688 15.3878 15.4051 16.7329 16.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2328 0.1520 ( 1719 PWs) bands (ev): -29.3595 -29.3595 -10.4285 -10.4087 -9.0699 -9.0367 -8.9649 -8.9522 -1.9412 -1.9119 4.0103 4.0336 7.4827 7.4932 8.1247 8.1412 8.2811 8.2983 10.0609 10.0699 10.6680 10.7108 11.2373 11.3056 11.8613 11.8922 12.2099 12.2715 13.7246 13.7658 14.9223 14.9573 15.6130 15.6338 16.9401 17.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2328 0.3040 ( 1708 PWs) bands (ev): -29.3469 -29.3469 -10.4696 -10.4512 -9.1390 -9.1113 -8.9831 -8.9608 -1.8531 -1.8272 4.1921 4.2183 7.5200 7.5431 7.6961 7.7271 7.9741 7.9874 10.1864 10.2035 10.5983 10.6183 11.2802 11.3261 11.8143 11.8741 12.3602 12.4064 13.0947 13.1524 15.4603 15.5189 16.2021 16.2193 16.9575 16.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2328 0.4559 ( 1718 PWs) bands (ev): -29.3367 -29.3367 -10.5095 -10.4999 -9.2084 -9.1956 -8.9532 -8.9359 -1.7869 -1.7761 4.3447 4.3556 7.2314 7.2617 7.6156 7.6232 7.9242 7.9281 10.2651 10.2886 10.3861 10.4015 11.3126 11.3263 11.9945 12.0515 12.4957 12.5060 12.6570 12.6951 15.6572 15.7135 16.5116 16.5356 17.2761 17.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3817-0.0000 ( 1713 PWs) bands (ev): -29.3592 -29.3592 -10.4428 -10.4205 -9.1286 -9.0788 -8.9330 -8.9189 -1.8013 -1.7642 4.0927 4.1165 6.9266 6.9332 8.0360 8.0570 8.3096 8.3181 10.3174 10.3321 10.7882 10.8093 11.0884 11.1312 11.6533 11.7489 12.5614 12.6189 13.5533 13.5578 15.0545 15.0588 15.4552 15.4795 16.2762 16.3343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3817 0.1520 ( 1712 PWs) bands (ev): -29.3537 -29.3537 -10.4537 -10.4312 -9.1089 -9.0618 -8.9949 -8.9775 -1.7911 -1.7566 4.1353 4.1661 6.9920 7.0070 7.9794 8.0085 8.1364 8.1480 10.3824 10.4004 10.8111 10.8294 11.0534 11.0966 11.6127 11.6986 12.4188 12.4793 13.4965 13.5247 15.4161 15.4305 15.6134 15.6472 16.5601 16.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3817 0.3040 ( 1706 PWs) bands (ev): -29.3412 -29.3412 -10.4857 -10.4657 -9.1313 -9.1006 -9.0470 -9.0183 -1.7741 -1.7500 4.1894 4.2160 7.2152 7.2371 7.7265 7.7422 7.9685 7.9793 10.4780 10.4952 10.6814 10.7139 11.2222 11.2380 11.5600 11.6165 12.1941 12.2703 13.2656 13.3222 15.6074 15.6210 16.4087 16.4295 17.1935 17.2291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3817 0.4559 ( 1712 PWs) bands (ev): -29.3312 -29.3312 -10.5181 -10.5064 -9.2021 -9.1879 -9.0101 -8.9861 -1.7651 -1.7556 4.1923 4.2020 7.4493 7.4745 7.5264 7.5393 7.9147 7.9373 10.2350 10.2482 10.7512 10.7828 11.4784 11.5129 11.5755 11.6016 12.1866 12.2692 12.8369 12.9088 15.6967 15.7091 16.3068 16.3353 17.8477 17.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0125 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5306-0.0000 ( 1699 PWs) bands (ev): -29.3550 -29.3549 -10.4613 -10.4440 -9.1616 -9.1246 -8.9252 -8.9160 -1.6950 -1.6627 4.4037 4.4312 6.4235 6.4301 7.9101 7.9215 8.1938 8.2013 10.3663 10.3838 10.7409 10.7818 10.8970 10.9222 11.3648 11.4683 12.5546 12.5979 14.0078 14.0097 14.9612 14.9918 15.4529 15.4584 16.7340 16.7674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5306 0.1520 ( 1705 PWs) bands (ev): -29.3495 -29.3494 -10.4706 -10.4516 -9.1445 -9.1101 -8.9828 -8.9710 -1.7054 -1.6759 4.4190 4.4504 6.5069 6.5222 7.8571 7.8798 8.1178 8.1284 10.4137 10.4345 10.7138 10.7544 10.9205 10.9503 11.3561 11.4501 12.4698 12.5199 13.8675 13.8734 15.2606 15.2711 15.6059 15.6305 16.9698 17.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5306 0.3040 ( 1720 PWs) bands (ev): -29.3371 -29.3371 -10.4981 -10.4796 -9.1501 -9.1185 -9.0550 -9.0348 -1.7337 -1.7136 4.3905 4.4127 6.7774 6.7934 7.7288 7.7411 8.0255 8.0433 10.4112 10.4449 10.6865 10.7225 11.1308 11.1429 11.3590 11.4217 12.3000 12.3711 13.5399 13.5811 15.2939 15.3056 16.3253 16.3662 17.5030 17.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5306 0.4559 ( 1715 PWs) bands (ev): -29.3271 -29.3271 -10.5259 -10.5152 -9.2072 -9.1939 -9.0319 -9.0124 -1.7603 -1.7523 4.3223 4.3307 7.0322 7.0436 7.5591 7.6077 8.0784 8.1007 10.2965 10.3180 10.6383 10.6542 11.3502 11.4043 11.6269 11.6881 12.1958 12.2971 12.9742 13.0441 15.2475 15.2669 16.6332 16.6676 18.0219 18.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3627 0.0000 ( 1704 PWs) bands (ev): -29.3555 -29.3555 -10.4513 -10.4440 -9.1427 -9.1268 -8.9168 -8.9130 -1.7488 -1.7333 4.7621 4.7794 6.0468 6.0480 7.9665 7.9714 8.3121 8.3171 10.3391 10.3463 10.5007 10.5279 10.6750 10.6793 11.5944 11.6484 12.3136 12.3349 14.7101 14.7329 14.7444 14.7514 15.3578 15.3687 16.4803 16.4974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3627 0.1520 ( 1700 PWs) bands (ev): -29.3500 -29.3500 -10.4636 -10.4504 -9.1307 -9.1126 -8.9749 -8.9665 -1.7507 -1.7337 4.7914 4.8150 6.1152 6.1299 7.7990 7.8090 8.3137 8.3177 10.2661 10.3016 10.5603 10.6187 10.6999 10.7486 11.6025 11.6542 12.2884 12.3183 14.3624 14.3837 15.0739 15.0863 15.5859 15.5942 16.6259 16.6420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3627 0.3040 ( 1713 PWs) bands (ev): -29.3375 -29.3375 -10.4947 -10.4790 -9.1528 -9.1225 -9.0409 -9.0273 -1.7602 -1.7452 4.7767 4.7948 6.3602 6.3737 7.5645 7.5696 8.2298 8.2405 10.1722 10.2109 10.5909 10.6356 11.0470 11.0644 11.6240 11.6693 12.2565 12.2904 13.9135 13.9268 14.8585 14.8776 16.2714 16.2958 17.1142 17.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3627 0.4559 ( 1713 PWs) bands (ev): -29.3274 -29.3274 -10.5243 -10.5165 -9.2105 -9.1983 -9.0189 -9.0093 -1.7718 -1.7655 4.7122 4.7196 6.5915 6.5971 7.4106 7.4350 8.1835 8.1955 10.2097 10.2417 10.4479 10.4797 11.6240 11.6595 11.6960 11.6992 12.2458 12.2992 13.0571 13.0912 14.7682 14.7798 16.4499 16.4739 17.9462 17.9694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2138-0.0000 ( 1714 PWs) bands (ev): -29.3605 -29.3605 -10.4200 -10.4200 -9.0844 -9.0844 -8.9140 -8.9140 -1.9225 -1.9225 5.1661 5.1661 5.5414 5.5414 8.3895 8.3895 8.5809 8.5809 10.3108 10.3108 10.5507 10.5507 10.7428 10.7428 11.7052 11.7052 12.0584 12.0584 14.6897 14.6897 14.8903 14.8903 14.9519 14.9519 15.9673 15.9673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2138 0.1520 ( 1717 PWs) bands (ev): -29.3549 -29.3549 -10.4388 -10.4270 -9.0796 -9.0674 -8.9742 -8.9687 -1.8949 -1.8840 5.1342 5.1344 5.7290 5.7299 8.0078 8.0084 8.5815 8.5912 10.3464 10.3819 10.5214 10.5277 10.7670 10.8109 11.7126 11.7318 12.0701 12.1080 14.2946 14.3271 15.0269 15.0329 15.7820 15.7980 15.8057 15.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2138 0.3040 ( 1709 PWs) bands (ev): -29.3422 -29.3422 -10.4789 -10.4637 -9.1379 -9.1096 -9.0111 -9.0049 -1.8316 -1.8185 5.0539 5.0541 6.1616 6.1625 7.4953 7.4968 8.3779 8.3869 10.1804 10.2154 10.6649 10.7148 10.9999 11.0007 11.7561 11.7787 12.1291 12.1693 14.0334 14.0642 14.6436 14.6552 16.1272 16.1414 16.4766 16.4954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2138 0.4559 ( 1709 PWs) bands (ev): -29.3320 -29.3320 -10.5157 -10.5089 -9.2078 -9.1968 -8.9815 -8.9802 -1.7855 -1.7798 4.9808 4.9809 6.5174 6.5184 7.2078 7.2098 8.1744 8.1790 10.2157 10.2485 10.4588 10.4975 11.5119 11.5160 11.7973 11.8126 12.2884 12.3093 13.5641 13.5715 13.9916 14.0063 15.7795 15.7874 17.6531 17.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0649-0.0000 ( 1721 PWs) bands (ev): -29.3662 -29.3661 -10.3950 -10.3942 -9.0407 -9.0400 -8.9001 -8.8999 -2.0836 -2.0806 4.5679 4.5761 6.2532 6.2536 8.6228 8.6309 8.8113 8.8149 10.2680 10.2751 10.7986 10.8241 10.8860 10.9156 11.7037 11.7392 11.9186 11.9636 13.8700 13.8929 14.9575 14.9586 15.0101 15.0167 16.4487 16.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0649 0.1520 ( 1713 PWs) bands (ev): -29.3605 -29.3605 -10.4168 -10.4045 -9.0527 -9.0325 -8.9537 -8.9421 -2.0268 -2.0114 4.6304 4.6437 6.3436 6.3470 8.2243 8.2320 8.6975 8.7162 10.3707 10.3948 10.7054 10.7329 10.8931 10.9108 11.7507 11.7835 11.9794 12.0164 13.8459 13.8718 14.7959 14.8216 15.5322 15.5482 16.4464 16.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0649 0.3040 ( 1709 PWs) bands (ev): -29.3477 -29.3477 -10.4648 -10.4492 -9.1402 -9.1126 -8.9607 -8.9529 -1.8978 -1.8794 4.7617 4.7749 6.5787 6.5843 7.5760 7.5875 8.4135 8.4223 10.2309 10.2583 10.6698 10.7121 11.0713 11.0743 11.8440 11.8983 12.0946 12.1413 13.5521 13.5726 15.1097 15.1301 15.4815 15.4943 16.4862 16.5081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0649 0.4559 ( 1713 PWs) bands (ev): -29.3374 -29.3374 -10.5087 -10.5017 -9.2113 -9.2001 -8.9335 -8.9310 -1.7980 -1.7900 4.8592 4.8655 6.8401 6.8491 7.1115 7.1252 8.1680 8.1749 10.2085 10.2398 10.4456 10.4757 11.3201 11.3457 11.9468 11.9797 12.3811 12.4080 13.1292 13.1557 14.6518 14.6674 15.3148 15.3294 17.3809 17.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1259-0.0000 ( 1709 PWs) bands (ev): -29.3630 -29.3630 -10.4249 -10.4209 -9.1023 -9.0957 -8.8795 -8.8790 -1.8716 -1.8677 3.7626 3.7628 7.4495 7.4539 8.5617 8.5626 8.6139 8.6260 9.6471 9.6498 10.7122 10.7127 11.1754 11.1830 11.7891 11.8011 12.2356 12.2513 13.7784 13.7921 14.7803 14.7892 15.6520 15.6576 16.8643 16.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1259 0.1520 ( 1713 PWs) bands (ev): -29.3574 -29.3574 -10.4406 -10.4281 -9.1141 -9.0923 -8.9264 -8.9150 -1.8611 -1.8375 3.8525 3.8772 7.4541 7.4607 8.2351 8.2546 8.6774 8.6874 9.6036 9.6177 10.7061 10.7474 11.1862 11.2570 11.6411 11.7165 12.2992 12.3390 13.5981 13.6299 14.8883 14.9196 15.7555 15.7797 16.9611 16.9942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1259 0.3040 ( 1715 PWs) bands (ev): -29.3448 -29.3448 -10.4779 -10.4623 -9.1725 -9.1416 -8.9568 -8.9446 -1.8311 -1.8032 4.1018 4.1296 7.4672 7.4778 7.7113 7.7468 8.5120 8.5129 9.6592 9.6757 10.6861 10.7215 11.2375 11.2781 11.6763 11.7477 12.3668 12.4038 13.1651 13.2124 15.3613 15.3819 15.9934 16.0269 17.2316 17.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1259 0.4559 ( 1725 PWs) bands (ev): -29.3347 -29.3347 -10.5131 -10.5062 -9.2266 -9.2138 -8.9380 -8.9337 -1.8101 -1.7981 4.3507 4.3618 7.2531 7.2625 7.5127 7.5217 8.3358 8.3403 9.7801 9.7988 10.6751 10.6859 11.1444 11.1608 12.0197 12.0812 12.3995 12.4078 12.7439 12.7868 15.8273 15.8379 16.1341 16.1487 17.6434 17.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9215 0.3351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2748-0.0000 ( 1711 PWs) bands (ev): -29.3604 -29.3604 -10.4394 -10.4254 -9.1244 -9.0971 -8.9015 -8.8969 -1.8081 -1.7833 3.8780 3.8942 7.2642 7.2651 8.1936 8.2141 8.4063 8.4132 10.0402 10.0471 10.7482 10.7678 11.1050 11.1466 11.9229 12.0068 12.0651 12.1158 14.2221 14.2304 14.2566 14.2800 15.5033 15.5136 17.1240 17.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2748 0.1520 ( 1714 PWs) bands (ev): -29.3548 -29.3548 -10.4513 -10.4343 -9.1208 -9.0929 -8.9521 -8.9408 -1.8024 -1.7733 3.9543 3.9829 7.2754 7.2865 8.1499 8.1685 8.2399 8.2596 10.0549 10.0632 10.7436 10.7882 11.0756 11.1263 11.8552 11.8945 12.1189 12.1453 13.7005 13.7293 14.8730 14.9186 15.7367 15.7484 17.2345 17.2583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2748 0.3040 ( 1715 PWs) bands (ev): -29.3423 -29.3423 -10.4844 -10.4670 -9.1638 -9.1332 -8.9937 -8.9753 -1.7944 -1.7678 4.1275 4.1559 7.3429 7.3566 7.7490 7.7808 8.1795 8.1976 10.1224 10.1292 10.6096 10.6355 11.2275 11.2384 11.8066 11.8421 12.1182 12.1631 13.2488 13.2970 15.4600 15.4915 16.0827 16.1154 17.3605 17.4007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2748 0.4559 ( 1720 PWs) bands (ev): -29.3323 -29.3323 -10.5170 -10.5078 -9.2190 -9.2059 -8.9736 -8.9592 -1.7913 -1.7802 4.2662 4.2773 7.3566 7.3876 7.4901 7.5150 8.1483 8.1659 10.1767 10.1892 10.4472 10.4704 11.3660 11.4088 11.8907 11.9222 12.1944 12.2483 12.8053 12.8625 15.7057 15.7141 16.2945 16.3277 17.8660 17.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1147 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4237-0.0000 ( 1699 PWs) bands (ev): -29.3550 -29.3549 -10.4613 -10.4440 -9.1616 -9.1246 -8.9252 -8.9160 -1.6950 -1.6627 4.4037 4.4312 6.4235 6.4301 7.9101 7.9215 8.1938 8.2013 10.3663 10.3838 10.7409 10.7818 10.8970 10.9222 11.3648 11.4683 12.5546 12.5979 14.0078 14.0097 14.9612 14.9918 15.4529 15.4584 16.7340 16.7674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4237 0.1520 ( 1705 PWs) bands (ev): -29.3495 -29.3494 -10.4706 -10.4516 -9.1445 -9.1101 -8.9828 -8.9710 -1.7054 -1.6759 4.4190 4.4504 6.5069 6.5222 7.8571 7.8798 8.1178 8.1284 10.4137 10.4345 10.7138 10.7544 10.9205 10.9503 11.3561 11.4501 12.4698 12.5199 13.8675 13.8734 15.2606 15.2711 15.6059 15.6305 16.9698 17.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4237 0.3040 ( 1720 PWs) bands (ev): -29.3371 -29.3371 -10.4981 -10.4796 -9.1501 -9.1185 -9.0550 -9.0348 -1.7337 -1.7136 4.3905 4.4127 6.7774 6.7934 7.7288 7.7411 8.0255 8.0433 10.4112 10.4449 10.6865 10.7225 11.1308 11.1429 11.3590 11.4217 12.3000 12.3711 13.5399 13.5811 15.2939 15.3056 16.3253 16.3662 17.5030 17.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4237 0.4559 ( 1715 PWs) bands (ev): -29.3271 -29.3271 -10.5259 -10.5152 -9.2072 -9.1939 -9.0319 -9.0124 -1.7603 -1.7523 4.3223 4.3307 7.0322 7.0436 7.5591 7.6077 8.0784 8.1007 10.2965 10.3180 10.6383 10.6542 11.3502 11.4043 11.6269 11.6881 12.1958 12.2971 12.9742 13.0441 15.2475 15.2669 16.6332 16.6676 18.0219 18.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5726-0.0000 ( 1708 PWs) bands (ev): -29.3508 -29.3508 -10.4762 -10.4653 -9.1861 -9.1629 -8.9236 -8.9179 -1.6140 -1.5928 5.0867 5.1138 5.8472 5.8492 7.4822 7.4832 8.1023 8.1071 10.2672 10.2749 10.3529 10.3878 10.6212 10.6253 11.5950 11.6328 12.7360 12.7548 14.5435 14.5496 15.1335 15.1525 15.8352 15.8407 16.6689 16.6996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9545 0.8407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5726 0.1520 ( 1711 PWs) bands (ev): -29.3453 -29.3453 -10.4850 -10.4701 -9.1686 -9.1462 -8.9822 -8.9731 -1.6379 -1.6190 5.0071 5.0330 5.9771 5.9943 7.4868 7.5081 8.0566 8.0689 10.2071 10.2428 10.4578 10.4913 10.6911 10.7159 11.6006 11.6355 12.6565 12.6807 14.3531 14.3620 15.1654 15.1701 15.8988 15.9219 16.9273 16.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5726 0.3040 ( 1725 PWs) bands (ev): -29.3330 -29.3330 -10.5092 -10.4930 -9.1590 -9.1297 -9.0699 -9.0594 -1.6960 -1.6837 4.7996 4.8100 6.2512 6.2634 7.7045 7.7234 7.8777 7.9004 10.1808 10.2246 10.5204 10.5703 11.0557 11.0858 11.6089 11.6376 12.4716 12.5181 13.7767 13.8071 15.1116 15.1295 16.4810 16.5109 17.6050 17.6167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5726 0.4559 ( 1717 PWs) bands (ev): -29.3230 -29.3230 -10.5334 -10.5247 -9.2071 -9.1946 -9.0579 -9.0453 -1.7467 -1.7417 4.6256 4.6304 6.4311 6.4352 7.6116 7.6483 8.0939 8.1085 10.2386 10.2742 10.4250 10.4653 11.6128 11.6370 11.7289 11.7921 12.2757 12.3879 12.9649 13.0320 15.1681 15.1816 17.0658 17.0897 18.0517 18.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3208 0.0000 ( 1714 PWs) bands (ev): -29.3511 -29.3511 -10.4686 -10.4686 -9.1709 -9.1709 -8.9181 -8.9181 -1.6305 -1.6305 5.4124 5.4124 5.6089 5.6089 7.4180 7.4180 8.1612 8.1612 10.2382 10.2382 10.3327 10.3327 10.4203 10.4203 11.7564 11.7564 12.6329 12.6329 14.9670 14.9670 15.1741 15.1741 15.6612 15.6612 16.4992 16.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3208 0.1520 ( 1710 PWs) bands (ev): -29.3456 -29.3456 -10.4814 -10.4702 -9.1594 -9.1504 -8.9784 -8.9712 -1.6547 -1.6473 5.3111 5.3125 5.7450 5.7573 7.4012 7.4221 8.1345 8.1440 10.1039 10.1457 10.4298 10.4785 10.5644 10.5749 11.7558 11.7596 12.5714 12.5785 14.8578 14.8668 14.8844 14.9007 15.9752 15.9753 16.5557 16.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3208 0.3040 ( 1721 PWs) bands (ev): -29.3332 -29.3332 -10.5075 -10.4929 -9.1605 -9.1320 -9.0634 -9.0555 -1.7077 -1.6986 5.0883 5.0891 5.9806 5.9901 7.5562 7.5629 8.0249 8.0261 10.0608 10.0975 10.5011 10.5467 11.0162 11.0396 11.7577 11.7621 12.4471 12.4592 13.9974 14.0056 14.8761 14.8922 16.5735 16.5773 17.3385 17.3536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3208 0.4559 ( 1727 PWs) bands (ev): -29.3232 -29.3232 -10.5322 -10.5256 -9.2090 -9.1971 -9.0489 -9.0462 -1.7529 -1.7490 4.9136 4.9139 6.1264 6.1272 7.5416 7.5487 8.1378 8.1431 10.1101 10.1290 10.4879 10.5105 11.7277 11.7604 11.7710 11.7815 12.3051 12.3774 12.9787 13.0165 14.9758 14.9832 17.0278 17.0314 18.2347 18.2400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1719-0.0000 ( 1704 PWs) bands (ev): -29.3555 -29.3555 -10.4513 -10.4440 -9.1427 -9.1268 -8.9168 -8.9130 -1.7488 -1.7333 4.7621 4.7794 6.0468 6.0480 7.9665 7.9714 8.3121 8.3171 10.3391 10.3463 10.5007 10.5279 10.6750 10.6793 11.5944 11.6484 12.3136 12.3349 14.7101 14.7329 14.7444 14.7514 15.3578 15.3687 16.4803 16.4974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1719 0.1520 ( 1700 PWs) bands (ev): -29.3500 -29.3500 -10.4636 -10.4504 -9.1307 -9.1126 -8.9749 -8.9665 -1.7507 -1.7337 4.7914 4.8150 6.1152 6.1299 7.7990 7.8090 8.3137 8.3177 10.2661 10.3016 10.5603 10.6187 10.6999 10.7486 11.6025 11.6542 12.2884 12.3183 14.3624 14.3837 15.0739 15.0863 15.5859 15.5942 16.6259 16.6420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1719 0.3040 ( 1713 PWs) bands (ev): -29.3375 -29.3375 -10.4947 -10.4790 -9.1528 -9.1225 -9.0409 -9.0273 -1.7602 -1.7452 4.7767 4.7948 6.3602 6.3737 7.5645 7.5696 8.2298 8.2405 10.1722 10.2109 10.5909 10.6356 11.0470 11.0644 11.6240 11.6693 12.2565 12.2904 13.9135 13.9268 14.8585 14.8776 16.2714 16.2958 17.1142 17.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1719 0.4559 ( 1713 PWs) bands (ev): -29.3274 -29.3274 -10.5243 -10.5165 -9.2105 -9.1983 -9.0189 -9.0093 -1.7718 -1.7655 4.7122 4.7196 6.5915 6.5971 7.4106 7.4350 8.1835 8.1955 10.2097 10.2417 10.4479 10.4797 11.6240 11.6595 11.6960 11.6992 12.2458 12.2992 13.0571 13.0912 14.7682 14.7798 16.4499 16.4739 17.9462 17.9694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0230-0.0000 ( 1712 PWs) bands (ev): -29.3608 -29.3608 -10.4308 -10.4254 -9.1096 -9.0983 -8.8959 -8.8941 -1.8540 -1.8400 4.0846 4.0980 6.8483 6.8527 8.3807 8.3849 8.4932 8.4997 10.1762 10.1878 10.7005 10.7240 10.9537 10.9925 11.8434 11.8952 11.9052 11.9594 13.9052 13.9397 14.7021 14.7027 15.4463 15.4541 17.0472 17.0714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0230 0.1520 ( 1713 PWs) bands (ev): -29.3553 -29.3553 -10.4457 -10.4328 -9.1125 -9.0916 -8.9474 -8.9365 -1.8413 -1.8190 4.1656 4.1901 6.8758 6.8838 8.1287 8.1415 8.5051 8.5207 10.1276 10.1462 10.6982 10.7513 10.9236 10.9710 11.8060 11.8301 12.0010 12.0200 13.8326 13.8477 14.8521 14.8717 15.6704 15.6739 17.0308 17.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0230 0.3040 ( 1708 PWs) bands (ev): -29.3427 -29.3427 -10.4820 -10.4661 -9.1640 -9.1335 -8.9852 -8.9713 -1.8153 -1.7919 4.3458 4.3704 6.9816 6.9926 7.6761 7.6969 8.4184 8.4305 10.0389 10.0666 10.6113 10.6494 11.1413 11.1545 11.8042 11.8394 12.0676 12.1042 13.4609 13.4872 15.2771 15.3002 15.7771 15.7952 17.0886 17.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0230 0.4559 ( 1716 PWs) bands (ev): -29.3326 -29.3326 -10.5162 -10.5086 -9.2207 -9.2081 -8.9653 -8.9568 -1.7980 -1.7880 4.4871 4.4974 7.1312 7.1454 7.3186 7.3426 8.2902 8.3054 10.0432 10.0708 10.4993 10.5177 11.4071 11.4525 11.8480 11.8893 12.2080 12.2586 12.8718 12.9200 15.2948 15.3006 16.0597 16.0902 17.7200 17.7390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7774 ev ! total energy = -184.60140761 Ry Harris-Foulkes estimate = -184.60140758 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.06949502 Ry hartree contribution = 30.06964956 Ry xc contribution = -59.87352769 Ry ewald contribution = -139.72794013 Ry smearing contrib. (-TS) = -0.00009432 Ry convergence has been achieved in 14 iterations Writing output data file YCoC2.save init_run : 9.21s CPU 19.79s WALL ( 1 calls) electrons : 124.38s CPU 127.76s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 5.49s WALL ( 1 calls) potinit : 0.22s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 107.47s CPU 108.76s WALL ( 14 calls) sum_band : 14.68s CPU 15.14s WALL ( 14 calls) v_of_rho : 0.11s CPU 0.90s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.10s CPU 0.49s WALL ( 15 calls) newd : 1.93s CPU 2.08s WALL ( 15 calls) mix_rho : 0.22s CPU 1.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.49s WALL ( 2900 calls) cegterg : 102.82s CPU 103.64s WALL ( 1400 calls) Called by sum_band: sum_band:bec : 1.72s CPU 2.32s WALL ( 1400 calls) addusdens : 0.51s CPU 0.52s WALL ( 14 calls) Called by *egterg: h_psi : 55.07s CPU 57.71s WALL ( 4947 calls) s_psi : 6.75s CPU 6.98s WALL ( 4947 calls) g_psi : 0.03s CPU 0.10s WALL ( 3447 calls) cdiaghg : 25.85s CPU 25.98s WALL ( 4847 calls) cegterg:over : 7.78s CPU 6.63s WALL ( 3447 calls) cegterg:upda : 0.25s CPU 0.89s WALL ( 3447 calls) cegterg:last : 0.16s CPU 0.46s WALL ( 1400 calls) Called by h_psi: h_psi:vloc : 42.61s CPU 44.42s WALL ( 4947 calls) h_psi:vnl : 12.42s CPU 13.17s WALL ( 4947 calls) add_vuspsi : 3.24s CPU 4.99s WALL ( 4947 calls) General routines calbec : 12.59s CPU 11.11s WALL ( 6347 calls) fft : 0.67s CPU 1.78s WALL ( 449 calls) ffts : 0.03s CPU 0.05s WALL ( 116 calls) fftw : 48.26s CPU 49.86s WALL ( 607920 calls) interpolate : 0.09s CPU 0.12s WALL ( 116 calls) Parallel routines fft_scatter : 40.02s CPU 40.05s WALL ( 608485 calls) PWSCF : 2m24.76s CPU 3m 1.54s WALL This run was terminated on: 23:19:21 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=