Program PWSCF v.5.1.1 starts on 8Oct2015 at 23:23:14 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 15 4 678 277 48 Max 27 16 5 683 291 51 Sum 1269 723 223 32603 13743 2355 bravais-lattice index = 14 lattice parameter (alat) = 7.1222 a.u. unit-cell volume = 326.1977 (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)= 7.122190 celldm(2)= 1.000000 celldm(3)= 0.940858 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.281171 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.281171 0.959658 0.000000 ) a(3) = ( 0.000000 0.000000 0.940858 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.292991 -0.000000 ) b(2) = ( 0.000000 1.042038 -0.000000 ) b(3) = ( 0.000000 0.000000 1.062860 ) 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 0.1518371), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3036742), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4555113), wk = 0.0058309 k( 5) = ( 0.0000000 0.1488626 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1488626 0.1518371), wk = 0.0116618 k( 7) = ( 0.0000000 0.1488626 0.3036742), wk = 0.0116618 k( 8) = ( 0.0000000 0.1488626 0.4555113), wk = 0.0116618 k( 9) = ( 0.0000000 0.2977253 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2977253 0.1518371), wk = 0.0116618 k( 11) = ( 0.0000000 0.2977253 0.3036742), wk = 0.0116618 k( 12) = ( 0.0000000 0.2977253 0.4555113), wk = 0.0116618 k( 13) = ( 0.0000000 0.4465879 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4465879 0.1518371), wk = 0.0116618 k( 15) = ( 0.0000000 0.4465879 0.3036742), wk = 0.0116618 k( 16) = ( 0.0000000 0.4465879 0.4555113), wk = 0.0116618 k( 17) = ( 0.1428571 0.0418559 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.0418559 0.1518371), wk = 0.0116618 k( 19) = ( 0.1428571 0.0418559 0.3036742), wk = 0.0116618 k( 20) = ( 0.1428571 0.0418559 0.4555113), wk = 0.0116618 k( 21) = ( 0.1428571 0.1907186 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1907186 0.1518371), wk = 0.0116618 k( 23) = ( 0.1428571 0.1907186 0.3036742), wk = 0.0116618 k( 24) = ( 0.1428571 0.1907186 0.4555113), wk = 0.0116618 k( 25) = ( 0.1428571 0.3395812 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.3395812 0.1518371), wk = 0.0116618 k( 27) = ( 0.1428571 0.3395812 0.3036742), wk = 0.0116618 k( 28) = ( 0.1428571 0.3395812 0.4555113), wk = 0.0116618 k( 29) = ( 0.1428571 0.4884438 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4884438 0.1518371), wk = 0.0116618 k( 31) = ( 0.1428571 0.4884438 0.3036742), wk = 0.0116618 k( 32) = ( 0.1428571 0.4884438 0.4555113), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4047320 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4047320 0.1518371), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4047320 0.3036742), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4047320 0.4555113), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2558693 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2558693 0.1518371), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2558693 0.3036742), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2558693 0.4555113), wk = 0.0116618 k( 41) = ( 0.1428571 -0.1070067 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1070067 0.1518371), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1070067 0.3036742), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1070067 0.4555113), wk = 0.0116618 k( 45) = ( 0.2857143 0.0837119 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.0837119 0.1518371), wk = 0.0116618 k( 47) = ( 0.2857143 0.0837119 0.3036742), wk = 0.0116618 k( 48) = ( 0.2857143 0.0837119 0.4555113), wk = 0.0116618 k( 49) = ( 0.2857143 0.2325745 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.2325745 0.1518371), wk = 0.0116618 k( 51) = ( 0.2857143 0.2325745 0.3036742), wk = 0.0116618 k( 52) = ( 0.2857143 0.2325745 0.4555113), wk = 0.0116618 k( 53) = ( 0.2857143 0.3814371 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.3814371 0.1518371), wk = 0.0116618 k( 55) = ( 0.2857143 0.3814371 0.3036742), wk = 0.0116618 k( 56) = ( 0.2857143 0.3814371 0.4555113), wk = 0.0116618 k( 57) = ( 0.2857143 0.5302997 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.5302997 0.1518371), wk = 0.0116618 k( 59) = ( 0.2857143 0.5302997 0.3036742), wk = 0.0116618 k( 60) = ( 0.2857143 0.5302997 0.4555113), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3628760 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3628760 0.1518371), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3628760 0.3036742), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3628760 0.4555113), wk = 0.0116618 k( 65) = ( 0.2857143 -0.2140134 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2140134 0.1518371), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2140134 0.3036742), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2140134 0.4555113), wk = 0.0116618 k( 69) = ( 0.2857143 -0.0651508 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.0651508 0.1518371), wk = 0.0116618 k( 71) = ( 0.2857143 -0.0651508 0.3036742), wk = 0.0116618 k( 72) = ( 0.2857143 -0.0651508 0.4555113), wk = 0.0116618 k( 73) = ( 0.4285714 0.1255678 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.1255678 0.1518371), wk = 0.0116618 k( 75) = ( 0.4285714 0.1255678 0.3036742), wk = 0.0116618 k( 76) = ( 0.4285714 0.1255678 0.4555113), wk = 0.0116618 k( 77) = ( 0.4285714 0.2744304 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.2744304 0.1518371), wk = 0.0116618 k( 79) = ( 0.4285714 0.2744304 0.3036742), wk = 0.0116618 k( 80) = ( 0.4285714 0.2744304 0.4555113), wk = 0.0116618 k( 81) = ( 0.4285714 0.4232930 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.4232930 0.1518371), wk = 0.0116618 k( 83) = ( 0.4285714 0.4232930 0.3036742), wk = 0.0116618 k( 84) = ( 0.4285714 0.4232930 0.4555113), wk = 0.0116618 k( 85) = ( 0.4285714 0.5721557 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.5721557 0.1518371), wk = 0.0116618 k( 87) = ( 0.4285714 0.5721557 0.3036742), wk = 0.0116618 k( 88) = ( 0.4285714 0.5721557 0.4555113), wk = 0.0116618 k( 89) = ( 0.4285714 -0.3210201 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.3210201 0.1518371), wk = 0.0116618 k( 91) = ( 0.4285714 -0.3210201 0.3036742), wk = 0.0116618 k( 92) = ( 0.4285714 -0.3210201 0.4555113), wk = 0.0116618 k( 93) = ( 0.4285714 -0.1721575 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.1721575 0.1518371), wk = 0.0116618 k( 95) = ( 0.4285714 -0.1721575 0.3036742), wk = 0.0116618 k( 96) = ( 0.4285714 -0.1721575 0.4555113), wk = 0.0116618 k( 97) = ( 0.4285714 -0.0232948 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.0232948 0.1518371), wk = 0.0116618 k( 99) = ( 0.4285714 -0.0232948 0.3036742), wk = 0.0116618 k( 100) = ( 0.4285714 -0.0232948 0.4555113), 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: 32603 G-vectors FFT dimensions: ( 45, 45, 40) Smooth grid: 13743 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 ( 683) G-vector shells 0.00 Mb ( 336) 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 59.0 secs per-process dynamical memory: 39.7 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 70.8 secs total energy = -184.49385304 Ry Harris-Foulkes estimate = -184.75663290 Ry estimated scf accuracy < 0.61433666 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 2.1 total cpu time spent up to now is 82.4 secs total energy = -184.47097213 Ry Harris-Foulkes estimate = -184.66911051 Ry estimated scf accuracy < 0.88272977 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 2.0 total cpu time spent up to now is 90.4 secs total energy = -184.57728013 Ry Harris-Foulkes estimate = -184.61871674 Ry estimated scf accuracy < 0.24421249 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 98.0 secs total energy = -184.59046474 Ry Harris-Foulkes estimate = -184.60183399 Ry estimated scf accuracy < 0.19395969 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-04, avg # of iterations = 1.6 total cpu time spent up to now is 105.0 secs total energy = -184.59511284 Ry Harris-Foulkes estimate = -184.59718951 Ry estimated scf accuracy < 0.00746184 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 5.2 total cpu time spent up to now is 117.9 secs total energy = -184.59591957 Ry Harris-Foulkes estimate = -184.59683955 Ry estimated scf accuracy < 0.00378654 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.7 total cpu time spent up to now is 125.0 secs total energy = -184.59639639 Ry Harris-Foulkes estimate = -184.59642939 Ry estimated scf accuracy < 0.00028969 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 3.2 total cpu time spent up to now is 135.0 secs total energy = -184.59642974 Ry Harris-Foulkes estimate = -184.59647659 Ry estimated scf accuracy < 0.00098481 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 142.8 secs total energy = -184.59644783 Ry Harris-Foulkes estimate = -184.59645381 Ry estimated scf accuracy < 0.00010356 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 150.2 secs total energy = -184.59645160 Ry Harris-Foulkes estimate = -184.59645357 Ry estimated scf accuracy < 0.00001278 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 156.7 secs total energy = -184.59645240 Ry Harris-Foulkes estimate = -184.59645244 Ry estimated scf accuracy < 0.00000038 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.1 total cpu time spent up to now is 166.9 secs total energy = -184.59645252 Ry Harris-Foulkes estimate = -184.59645252 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 2.1 total cpu time spent up to now is 175.3 secs total energy = -184.59645254 Ry Harris-Foulkes estimate = -184.59645254 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.0 total cpu time spent up to now is 181.8 secs total energy = -184.59645255 Ry Harris-Foulkes estimate = -184.59645255 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-11, avg # of iterations = 2.9 total cpu time spent up to now is 191.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1715 PWs) bands (ev): -29.4128 -29.4128 -10.3691 -10.3691 -8.9450 -8.9450 -8.9261 -8.9261 -2.2762 -2.2762 4.6203 4.6203 6.7327 6.7327 8.3576 8.3576 9.5359 9.5359 9.9191 9.9191 11.1330 11.1330 11.2925 11.2925 11.4324 11.4324 12.4358 12.4358 13.8487 13.8487 14.0007 14.0007 14.6055 14.6055 16.7820 16.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1518 ( 1727 PWs) bands (ev): -29.4071 -29.4070 -10.3987 -10.3891 -9.0092 -8.9969 -8.9293 -8.9262 -2.1347 -2.1219 4.6802 4.6804 6.7761 6.7765 8.1976 8.2055 8.7016 8.7228 10.6284 10.6764 10.9694 10.9938 11.0726 11.0842 11.3138 11.3726 12.5550 12.5747 13.8033 13.8259 14.2034 14.2062 14.3032 14.3039 16.2236 16.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3037 ( 1718 PWs) bands (ev): -29.3941 -29.3941 -10.4672 -10.4552 -9.1482 -9.1309 -8.9015 -8.9002 -1.8047 -1.7888 4.8212 4.8216 6.7673 6.7755 7.7663 7.7955 8.0177 8.0181 10.4719 10.4813 10.8425 10.8494 11.0777 11.0976 11.4903 11.5309 12.8220 12.8478 13.1769 13.1913 14.0338 14.0391 15.0017 15.0139 16.0948 16.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4555 ( 1712 PWs) bands (ev): -29.3837 -29.3837 -10.5294 -10.5242 -9.2307 -9.2232 -8.8788 -8.8784 -1.5315 -1.5243 4.9414 4.9416 6.5921 6.5986 7.3310 7.3488 7.9254 7.9274 10.2165 10.2211 10.5581 10.5604 10.9728 10.9745 11.9977 12.0036 12.7060 12.7130 13.0819 13.0934 13.9837 13.9851 15.2332 15.2439 16.8560 16.8925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0350 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1489-0.0000 ( 1721 PWs) bands (ev): -29.4099 -29.4099 -10.3877 -10.3812 -8.9880 -8.9761 -8.9281 -8.9263 -2.1508 -2.1453 4.4049 4.4120 6.8322 6.8368 8.5570 8.5695 9.3364 9.3387 10.0403 10.0409 10.8562 10.8706 11.1658 11.1751 11.4005 11.4111 12.2184 12.2720 13.7658 13.7774 14.4895 14.5212 14.7017 14.7044 16.7993 16.8311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1518 ( 1728 PWs) bands (ev): -29.4043 -29.4042 -10.4120 -10.4013 -9.0224 -9.0080 -8.9554 -8.9454 -2.0300 -2.0156 4.4727 4.4805 6.8818 6.8874 8.3398 8.3553 8.7087 8.7324 10.3768 10.4065 10.8127 10.8221 11.1105 11.1270 11.3668 11.4203 12.3334 12.3865 13.7254 13.7576 14.3661 14.3892 14.6837 14.7169 16.6041 16.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3037 ( 1720 PWs) bands (ev): -29.3914 -29.3914 -10.4737 -10.4616 -9.1521 -9.1342 -8.9298 -8.9223 -1.7550 -1.7378 4.6378 4.6450 6.9148 6.9243 7.7207 7.7411 8.1966 8.2021 10.2804 10.2941 10.7226 10.7435 11.0754 11.1277 11.5702 11.6229 12.5975 12.6517 13.0980 13.1271 14.4363 14.4890 15.1594 15.1704 16.4473 16.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.6628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1489 0.4555 ( 1719 PWs) bands (ev): -29.3811 -29.3811 -10.5306 -10.5252 -9.2326 -9.2247 -8.9046 -8.8999 -1.5312 -1.5235 4.7923 4.7964 6.7512 6.7569 7.3365 7.3500 8.0371 8.0407 10.1858 10.2020 10.4179 10.4301 11.0235 11.0748 11.9528 11.9818 12.6028 12.6235 12.8851 12.9335 14.3746 14.4418 15.4209 15.4304 16.9843 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.9398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2977-0.0000 ( 1727 PWs) bands (ev): -29.4035 -29.4035 -10.4262 -10.4180 -9.0745 -9.0608 -8.9203 -8.9190 -1.8511 -1.8441 3.9627 3.9670 7.1331 7.1344 8.8265 8.8499 8.9368 8.9396 9.9743 9.9768 10.4421 10.4425 11.1635 11.1930 11.4379 11.4739 12.0515 12.0866 13.7385 13.7591 14.7865 14.7956 15.1636 15.1708 16.7681 16.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2977 0.1518 ( 1727 PWs) bands (ev): -29.3980 -29.3980 -10.4439 -10.4327 -9.0866 -9.0687 -8.9640 -8.9545 -1.7866 -1.7683 4.0434 4.0602 7.1715 7.1768 8.4164 8.4252 8.8080 8.8211 9.9355 9.9520 10.5410 10.5878 11.1323 11.1742 11.4522 11.5123 12.1443 12.1762 13.6119 13.6359 14.6944 14.7047 15.3756 15.3907 16.7368 16.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2977 0.3037 ( 1719 PWs) bands (ev): -29.3854 -29.3854 -10.4910 -10.4790 -9.1718 -9.1509 -8.9721 -8.9620 -1.6426 -1.6213 4.2572 4.2771 7.2254 7.2359 7.7307 7.7573 8.4897 8.4930 9.8998 9.9236 10.5500 10.5878 11.1027 11.1378 11.6235 11.7074 12.3675 12.3891 13.0499 13.0859 15.0227 15.0446 15.7147 15.7291 16.7172 16.7332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2977 0.4555 ( 1714 PWs) bands (ev): -29.3753 -29.3753 -10.5359 -10.5305 -9.2413 -9.2326 -8.9482 -8.9426 -1.5314 -1.5221 4.4716 4.4806 7.0842 7.0887 7.4002 7.4163 8.2893 8.2981 9.9243 9.9571 10.3946 10.4134 11.0597 11.1056 11.9131 11.9734 12.5112 12.5577 12.6543 12.6810 15.1622 15.1928 15.7920 15.7962 17.2242 17.2416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.6200 0.1855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4466-0.0000 ( 1713 PWs) bands (ev): -29.3984 -29.3984 -10.4572 -10.4536 -9.1325 -9.1265 -8.9132 -8.9127 -1.5911 -1.5879 3.6242 3.6251 7.4605 7.4636 8.6541 8.6542 8.8167 8.8283 9.5155 9.5184 10.6482 10.6489 11.0773 11.0847 11.6460 11.6578 12.1119 12.1256 13.6703 13.6825 14.6978 14.7058 15.6074 15.6136 16.7627 16.7628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4466 0.1518 ( 1714 PWs) bands (ev): -29.3929 -29.3929 -10.4713 -10.4621 -9.1418 -9.1254 -8.9575 -8.9501 -1.5804 -1.5583 3.7156 3.7407 7.4659 7.4713 8.3436 8.3625 8.8688 8.8799 9.4440 9.4573 10.6259 10.6724 11.0997 11.1754 11.5088 11.5886 12.1837 12.2187 13.4922 13.5216 14.7850 14.8153 15.7032 15.7287 16.8535 16.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4466 0.3037 ( 1717 PWs) bands (ev): -29.3806 -29.3806 -10.5076 -10.4963 -9.1980 -9.1748 -8.9881 -8.9793 -1.5513 -1.5253 3.9704 3.9989 7.4795 7.4907 7.7983 7.8356 8.6591 8.6608 9.5242 9.5409 10.5888 10.6225 11.1272 11.1571 11.5972 11.6680 12.2810 12.3110 13.0801 13.1232 15.2016 15.2228 15.9503 15.9825 17.1210 17.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4466 0.4555 ( 1728 PWs) bands (ev): -29.3706 -29.3706 -10.5431 -10.5380 -9.2537 -9.2441 -8.9711 -8.9677 -1.5323 -1.5212 4.2259 4.2373 7.3224 7.3274 7.5293 7.5423 8.4444 8.4501 9.6710 9.6912 10.5707 10.5782 11.0239 11.0343 11.9236 11.9802 12.3434 12.3534 12.6953 12.7327 15.6714 15.6835 16.0092 16.0185 17.5807 17.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0741 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0419-0.0000 ( 1721 PWs) bands (ev): -29.4099 -29.4099 -10.3877 -10.3812 -8.9880 -8.9761 -8.9281 -8.9263 -2.1508 -2.1453 4.4049 4.4120 6.8322 6.8368 8.5570 8.5695 9.3364 9.3387 10.0403 10.0409 10.8562 10.8706 11.1658 11.1751 11.4005 11.4111 12.2184 12.2720 13.7658 13.7774 14.4895 14.5212 14.7017 14.7044 16.7993 16.8311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0419 0.1518 ( 1728 PWs) bands (ev): -29.4043 -29.4042 -10.4120 -10.4013 -9.0224 -9.0080 -8.9554 -8.9454 -2.0300 -2.0156 4.4727 4.4805 6.8818 6.8874 8.3398 8.3553 8.7087 8.7324 10.3768 10.4065 10.8127 10.8221 11.1105 11.1270 11.3668 11.4203 12.3334 12.3865 13.7254 13.7576 14.3661 14.3892 14.6837 14.7169 16.6041 16.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0419 0.3037 ( 1720 PWs) bands (ev): -29.3914 -29.3914 -10.4737 -10.4616 -9.1521 -9.1342 -8.9298 -8.9223 -1.7550 -1.7378 4.6378 4.6450 6.9148 6.9243 7.7207 7.7411 8.1966 8.2021 10.2804 10.2941 10.7226 10.7435 11.0754 11.1277 11.5702 11.6229 12.5975 12.6517 13.0980 13.1271 14.4363 14.4890 15.1594 15.1704 16.4473 16.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.6628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0419 0.4555 ( 1719 PWs) bands (ev): -29.3811 -29.3811 -10.5306 -10.5252 -9.2326 -9.2247 -8.9046 -8.8999 -1.5312 -1.5235 4.7923 4.7964 6.7512 6.7569 7.3365 7.3500 8.0371 8.0407 10.1858 10.2020 10.4179 10.4301 11.0235 11.0748 11.9528 11.9818 12.6028 12.6235 12.8851 12.9335 14.3746 14.4418 15.4209 15.4304 16.9843 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.9398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1907-0.0000 ( 1719 PWs) bands (ev): -29.4068 -29.4068 -10.4093 -10.3953 -9.0289 -8.9973 -8.9467 -8.9372 -1.9925 -1.9765 4.0343 4.0368 7.4074 7.4121 8.4818 8.5039 9.0634 9.0712 10.0696 10.0778 10.4116 10.4272 11.2382 11.2949 11.5457 11.5951 12.0899 12.1828 14.1060 14.1253 14.4758 14.4853 14.9956 15.0402 16.7659 16.8387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1907 0.1518 ( 1734 PWs) bands (ev): -29.4012 -29.4012 -10.4289 -10.4141 -9.0320 -9.0152 -8.9879 -8.9786 -1.8980 -1.8774 4.1110 4.1251 7.4393 7.4478 8.2944 8.3085 8.5581 8.5748 10.0947 10.1133 10.6245 10.6618 11.2019 11.2750 11.5030 11.5441 12.2325 12.3103 13.8316 13.8630 14.4889 14.5172 15.0745 15.1145 17.0762 17.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1907 0.3037 ( 1714 PWs) bands (ev): -29.3885 -29.3885 -10.4818 -10.4684 -9.1527 -9.1344 -8.9673 -8.9502 -1.6893 -1.6686 4.3062 4.3248 7.3788 7.3921 7.8039 7.8302 8.0344 8.0447 10.1202 10.1351 10.6209 10.6341 11.1757 11.2476 11.6250 11.6736 12.4982 12.5602 12.9848 13.0290 14.8792 14.9690 15.6360 15.6483 16.7781 16.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1907 0.4555 ( 1720 PWs) bands (ev): -29.3783 -29.3783 -10.5323 -10.5258 -9.2318 -9.2227 -8.9376 -8.9254 -1.5234 -1.5144 4.4900 4.4991 7.0021 7.0170 7.5720 7.5859 7.9646 7.9739 10.1290 10.1437 10.3564 10.3764 11.1402 11.2078 11.9144 11.9619 12.3512 12.3982 12.7974 12.8575 14.9422 15.0430 16.3794 16.3937 16.9471 16.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3396-0.0000 ( 1725 PWs) bands (ev): -29.4005 -29.4005 -10.4458 -10.4288 -9.1051 -9.0705 -8.9456 -8.9379 -1.7137 -1.6893 3.7934 3.8019 7.4940 7.4958 8.3402 8.3758 8.6886 8.6973 9.9911 9.9912 10.5805 10.5963 11.1424 11.1874 11.8513 11.8873 11.9165 11.9485 14.0789 14.0980 14.3694 14.3960 15.3411 15.3614 16.7294 16.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3396 0.1518 ( 1725 PWs) bands (ev): -29.3950 -29.3950 -10.4597 -10.4428 -9.0982 -9.0701 -8.9954 -8.9868 -1.6698 -1.6428 3.8684 3.8918 7.5251 7.5343 8.2439 8.2708 8.3616 8.3786 10.0411 10.0525 10.6054 10.6489 11.1215 11.1887 11.7304 11.7572 12.0396 12.0782 13.6045 13.6422 14.8602 14.8941 15.5717 15.5930 16.9464 17.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3396 0.3037 ( 1711 PWs) bands (ev): -29.3826 -29.3826 -10.4995 -10.4850 -9.1648 -9.1441 -9.0153 -8.9946 -1.5784 -1.5547 4.0499 4.0770 7.5643 7.5849 7.7888 7.8194 8.0723 8.0821 10.1335 10.1563 10.4988 10.5188 11.1863 11.2231 11.7042 11.7605 12.1796 12.2176 13.0040 13.0578 15.4034 15.4651 16.1761 16.1944 16.8731 16.9125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3396 0.4555 ( 1723 PWs) bands (ev): -29.3726 -29.3726 -10.5395 -10.5315 -9.2357 -9.2255 -8.9863 -8.9700 -1.5105 -1.5005 4.2049 4.2163 7.3154 7.3444 7.6530 7.6666 8.0205 8.0263 10.1599 10.1753 10.2955 10.3324 11.2283 11.2342 11.8767 11.9230 12.3478 12.3650 12.5586 12.6098 15.5744 15.6373 16.4412 16.4663 17.2757 17.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4884-0.0000 ( 1713 PWs) bands (ev): -29.3958 -29.3958 -10.4713 -10.4583 -9.1536 -9.1285 -8.9348 -8.9305 -1.5200 -1.4958 3.7341 3.7499 7.3050 7.3057 8.2292 8.2588 8.4855 8.4934 10.0257 10.0283 10.6987 10.7197 10.9768 11.0162 11.7293 11.8120 11.9661 12.0137 14.1460 14.1530 14.1789 14.2039 15.5106 15.5245 17.0873 17.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4884 0.1518 ( 1719 PWs) bands (ev): -29.3903 -29.3903 -10.4822 -10.4681 -9.1488 -9.1253 -8.9830 -8.9757 -1.5145 -1.4868 3.8124 3.8413 7.3170 7.3274 8.2217 8.2429 8.2872 8.2980 10.0269 10.0348 10.6629 10.7133 10.9696 11.0202 11.6874 11.7405 12.0054 12.0371 13.6145 13.6415 14.8101 14.8556 15.7273 15.7403 17.1859 17.2120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4884 0.3037 ( 1717 PWs) bands (ev): -29.3781 -29.3781 -10.5143 -10.5008 -9.1893 -9.1664 -9.0252 -9.0095 -1.5079 -1.4832 3.9935 4.0227 7.3817 7.3954 7.8256 7.8558 8.2097 8.2308 10.0774 10.0906 10.4864 10.5126 11.1343 11.1454 11.6792 11.7189 12.0245 12.0679 13.1777 13.2229 15.3993 15.4345 16.0008 16.0320 17.2692 17.3142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4884 0.4555 ( 1723 PWs) bands (ev): -29.3682 -29.3682 -10.5473 -10.5396 -9.2462 -9.2362 -9.0067 -8.9931 -1.5070 -1.4967 4.1416 4.1532 7.4179 7.4470 7.5284 7.5568 8.1832 8.2022 10.1163 10.1369 10.3119 10.3369 11.2675 11.3111 11.7662 11.7961 12.1204 12.1703 12.7707 12.8229 15.6124 15.6207 16.1466 16.1825 17.8087 17.8205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4047 0.0000 ( 1713 PWs) bands (ev): -29.3962 -29.3962 -10.4630 -10.4579 -9.1393 -9.1288 -8.9294 -8.9278 -1.5741 -1.5597 3.9613 3.9753 6.8901 6.8934 8.4220 8.4353 8.5670 8.5746 10.0865 10.0894 10.6184 10.6411 10.8298 10.8650 11.7159 11.7893 11.8100 11.8579 13.8271 13.8635 14.5739 14.5746 15.4904 15.5005 17.0005 17.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1518 ( 1720 PWs) bands (ev): -29.3908 -29.3908 -10.4765 -10.4667 -9.1402 -9.1240 -8.9787 -8.9714 -1.5598 -1.5388 4.0414 4.0661 6.9173 6.9249 8.2050 8.2192 8.5442 8.5636 10.0128 10.0265 10.6134 10.6724 10.8159 10.8636 11.6932 11.7346 11.9048 11.9280 13.7214 13.7365 14.7658 14.7871 15.6885 15.6945 16.9434 16.9612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3037 ( 1711 PWs) bands (ev): -29.3784 -29.3784 -10.5117 -10.5001 -9.1894 -9.1667 -9.0168 -9.0058 -1.5321 -1.5107 4.2227 4.2473 7.0209 7.0322 7.7394 7.7603 8.4702 8.4859 9.8973 9.9214 10.5181 10.5552 11.0439 11.0575 11.7164 11.7604 11.9932 12.0275 13.3584 13.3854 15.2034 15.2276 15.6830 15.7021 17.0455 17.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4555 ( 1719 PWs) bands (ev): -29.3685 -29.3685 -10.5464 -10.5405 -9.2478 -9.2384 -8.9987 -8.9907 -1.5146 -1.5055 4.3684 4.3788 7.1661 7.1797 7.3682 7.3929 8.3524 8.3702 9.8898 9.9145 10.4108 10.4276 11.2909 11.3348 11.7620 11.8035 12.1502 12.1956 12.8247 12.8713 15.1819 15.1872 15.9159 15.9487 17.7026 17.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2559 0.0000 ( 1724 PWs) bands (ev): -29.4015 -29.4015 -10.4277 -10.4270 -9.0710 -9.0705 -8.9337 -8.9336 -1.8297 -1.8261 4.4630 4.4721 6.2972 6.2976 8.7697 8.7736 8.8921 8.8970 10.1797 10.1862 10.6036 10.6274 10.7751 10.8016 11.6490 11.6847 11.7653 11.8095 13.8007 13.8263 14.7411 14.7423 14.9784 14.9870 16.4965 16.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2559 0.1518 ( 1719 PWs) bands (ev): -29.3959 -29.3959 -10.4476 -10.4388 -9.0799 -9.0654 -8.9854 -8.9771 -1.7676 -1.7544 4.5190 4.5322 6.3905 6.3937 8.3276 8.3336 8.8052 8.8194 10.2227 10.2449 10.5896 10.6066 10.7794 10.7972 11.6883 11.7293 11.8356 11.8781 13.7108 13.7371 14.7152 14.7382 15.4387 15.4546 16.4548 16.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2559 0.3037 ( 1713 PWs) bands (ev): -29.3834 -29.3833 -10.4945 -10.4833 -9.1655 -9.1454 -8.9931 -8.9875 -1.6293 -1.6136 4.6378 4.6505 6.6287 6.6346 7.6432 7.6560 8.5383 8.5448 10.0435 10.0716 10.5729 10.6130 10.9710 10.9738 11.7592 11.8207 11.9985 12.0457 13.3783 13.3982 15.0785 15.1014 15.3680 15.3817 16.4888 16.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2559 0.4555 ( 1717 PWs) bands (ev): -29.3732 -29.3732 -10.5385 -10.5335 -9.2384 -9.2302 -8.9674 -8.9651 -1.5228 -1.5160 4.7280 4.7340 6.8878 6.8984 7.1605 7.1764 8.2988 8.3055 10.0093 10.0400 10.3784 10.4003 11.2029 11.2292 11.8301 11.8617 12.3174 12.3424 12.9947 13.0221 14.6058 14.6193 15.2114 15.2262 17.3679 17.3758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1070 0.0000 ( 1737 PWs) bands (ev): -29.4076 -29.4076 -10.3942 -10.3942 -8.9963 -8.9963 -8.9380 -8.9380 -2.0812 -2.0812 4.7483 4.7483 6.1621 6.1621 8.7540 8.7540 9.2496 9.2496 10.0636 10.0636 10.8917 10.8917 11.0304 11.0304 11.5476 11.5476 11.9719 11.9719 13.9887 13.9887 14.1844 14.1844 14.6571 14.6571 16.6621 16.6621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1070 0.1518 ( 1718 PWs) bands (ev): -29.4019 -29.4019 -10.4196 -10.4104 -9.0215 -9.0063 -8.9756 -8.9749 -1.9739 -1.9623 4.7827 4.7829 6.2745 6.2769 8.4188 8.4319 8.7723 8.7966 10.5076 10.5187 10.6464 10.6726 10.9642 11.0056 11.5569 11.5859 12.0538 12.0810 13.6719 13.7081 14.3448 14.3451 15.0145 15.0266 16.5345 16.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1070 0.3037 ( 1715 PWs) bands (ev): -29.3891 -29.3891 -10.4784 -10.4668 -9.1522 -9.1345 -8.9475 -8.9474 -1.7275 -1.7131 4.8583 4.8585 6.5262 6.5270 7.6477 7.6585 8.3835 8.3907 10.2911 10.3108 10.7367 10.7684 10.9684 10.9715 11.6869 11.7199 12.2523 12.2917 13.2232 13.2550 14.7663 14.7794 15.0026 15.0072 16.3545 16.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1070 0.4555 ( 1715 PWs) bands (ev): -29.3788 -29.3788 -10.5325 -10.5274 -9.2330 -9.2254 -8.9223 -8.9222 -1.5290 -1.5226 4.9161 4.9161 6.7243 6.7327 7.1289 7.1445 8.1464 8.1469 10.1917 10.2104 10.4150 10.4395 11.0878 11.0885 11.9180 11.9305 12.5780 12.6003 12.9718 12.9841 14.5035 14.5113 14.6321 14.6389 17.0876 17.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0837-0.0000 ( 1727 PWs) bands (ev): -29.4035 -29.4035 -10.4262 -10.4180 -9.0745 -9.0608 -8.9203 -8.9190 -1.8511 -1.8441 3.9627 3.9670 7.1331 7.1344 8.8265 8.8499 8.9368 8.9396 9.9743 9.9768 10.4421 10.4425 11.1635 11.1930 11.4379 11.4739 12.0515 12.0866 13.7385 13.7591 14.7865 14.7956 15.1636 15.1708 16.7681 16.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0837 0.1518 ( 1727 PWs) bands (ev): -29.3980 -29.3980 -10.4439 -10.4327 -9.0866 -9.0687 -8.9640 -8.9545 -1.7866 -1.7683 4.0434 4.0602 7.1715 7.1768 8.4164 8.4252 8.8080 8.8211 9.9355 9.9520 10.5410 10.5878 11.1323 11.1742 11.4522 11.5123 12.1443 12.1762 13.6119 13.6359 14.6944 14.7047 15.3756 15.3907 16.7368 16.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0837 0.3037 ( 1719 PWs) bands (ev): -29.3854 -29.3854 -10.4910 -10.4790 -9.1718 -9.1509 -8.9721 -8.9620 -1.6426 -1.6213 4.2572 4.2771 7.2254 7.2359 7.7307 7.7573 8.4897 8.4930 9.8998 9.9236 10.5500 10.5878 11.1027 11.1378 11.6235 11.7074 12.3675 12.3891 13.0499 13.0859 15.0227 15.0446 15.7147 15.7291 16.7172 16.7332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0837 0.4555 ( 1714 PWs) bands (ev): -29.3753 -29.3753 -10.5359 -10.5305 -9.2413 -9.2326 -8.9482 -8.9426 -1.5314 -1.5221 4.4716 4.4806 7.0842 7.0887 7.4002 7.4163 8.2893 8.2981 9.9243 9.9571 10.3946 10.4134 11.0597 11.1056 11.9131 11.9734 12.5112 12.5577 12.6543 12.6810 15.1622 15.1928 15.7920 15.7962 17.2242 17.2416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.6200 0.1855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2326-0.0000 ( 1725 PWs) bands (ev): -29.4005 -29.4005 -10.4458 -10.4288 -9.1051 -9.0705 -8.9456 -8.9379 -1.7137 -1.6893 3.7934 3.8019 7.4940 7.4958 8.3402 8.3758 8.6886 8.6973 9.9911 9.9912 10.5805 10.5963 11.1424 11.1874 11.8513 11.8873 11.9165 11.9485 14.0789 14.0980 14.3694 14.3960 15.3411 15.3614 16.7294 16.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2326 0.1518 ( 1725 PWs) bands (ev): -29.3950 -29.3950 -10.4597 -10.4428 -9.0982 -9.0701 -8.9954 -8.9868 -1.6698 -1.6428 3.8684 3.8918 7.5251 7.5343 8.2439 8.2708 8.3616 8.3786 10.0411 10.0525 10.6054 10.6489 11.1215 11.1887 11.7304 11.7572 12.0396 12.0782 13.6045 13.6422 14.8602 14.8941 15.5717 15.5930 16.9464 17.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2326 0.3037 ( 1711 PWs) bands (ev): -29.3826 -29.3826 -10.4995 -10.4850 -9.1648 -9.1441 -9.0153 -8.9946 -1.5784 -1.5547 4.0499 4.0770 7.5643 7.5849 7.7888 7.8194 8.0723 8.0821 10.1335 10.1563 10.4988 10.5188 11.1863 11.2231 11.7042 11.7605 12.1796 12.2176 13.0040 13.0578 15.4034 15.4651 16.1761 16.1944 16.8731 16.9125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2326 0.4555 ( 1723 PWs) bands (ev): -29.3726 -29.3726 -10.5395 -10.5315 -9.2357 -9.2255 -8.9863 -8.9700 -1.5105 -1.5005 4.2049 4.2163 7.3154 7.3444 7.6530 7.6666 8.0205 8.0263 10.1599 10.1753 10.2955 10.3324 11.2283 11.2342 11.8767 11.9230 12.3478 12.3650 12.5586 12.6097 15.5744 15.6373 16.4412 16.4663 17.2757 17.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3814-0.0000 ( 1717 PWs) bands (ev): -29.3946 -29.3946 -10.4744 -10.4539 -9.1569 -9.1112 -8.9655 -8.9525 -1.5125 -1.4765 3.9406 3.9635 6.9916 6.9972 8.0351 8.0639 8.3821 8.3918 10.3157 10.3278 10.8154 10.8402 10.9492 10.9838 11.3488 11.4448 12.5157 12.5706 13.4412 13.4447 14.9634 14.9711 15.4786 15.5087 16.3303 16.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3814 0.1518 ( 1721 PWs) bands (ev): -29.3892 -29.3892 -10.4847 -10.4650 -9.1370 -9.0941 -9.0262 -9.0113 -1.5020 -1.4690 3.9851 4.0162 7.0575 7.0723 7.9743 8.0085 8.2177 8.2265 10.3593 10.3823 10.7831 10.8092 10.9812 10.9996 11.3061 11.3934 12.3701 12.4301 13.3909 13.4180 15.3659 15.3780 15.6381 15.6705 16.5931 16.6566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3814 0.3037 ( 1713 PWs) bands (ev): -29.3770 -29.3770 -10.5158 -10.4994 -9.1563 -9.1332 -9.0797 -9.0521 -1.4846 -1.4624 4.0481 4.0761 7.2791 7.3015 7.7778 7.7863 7.9982 8.0081 10.3477 10.3569 10.7316 10.7670 11.1268 11.1665 11.2856 11.3185 12.1342 12.2111 13.1896 13.2437 15.6514 15.6656 16.2824 16.3053 17.2156 17.2380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3814 0.4555 ( 1718 PWs) bands (ev): -29.3671 -29.3671 -10.5485 -10.5382 -9.2295 -9.2178 -9.0430 -9.0202 -1.4760 -1.4671 4.0610 4.0716 7.5178 7.5354 7.5972 7.6179 7.9160 7.9388 10.0718 10.0850 10.8039 10.8652 11.2898 11.2935 11.4099 11.4527 12.1013 12.1804 12.8032 12.8696 15.6216 15.6376 16.2155 16.2521 17.8420 17.8468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303-0.0000 ( 1701 PWs) bands (ev): -29.3904 -29.3904 -10.4926 -10.4767 -9.1897 -9.1555 -8.9583 -8.9497 -1.3963 -1.3642 4.2644 4.2920 6.4796 6.4861 7.8733 7.8907 8.2510 8.2593 10.2311 10.2416 10.5974 10.6383 10.7652 10.7736 11.3240 11.3947 12.5400 12.5812 13.8812 13.8826 14.8974 14.9302 15.5570 15.5664 16.7593 16.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5303 0.1518 ( 1707 PWs) bands (ev): -29.3850 -29.3850 -10.5014 -10.4851 -9.1724 -9.1413 -9.0147 -9.0051 -1.4066 -1.3781 4.2828 4.3143 6.5613 6.5762 7.8358 7.8629 8.1613 8.1701 10.2545 10.2690 10.5839 10.6226 10.7816 10.8047 11.3366 11.3989 12.4559 12.5046 13.7482 13.7535 15.2628 15.2809 15.6226 15.6415 16.9838 17.0237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303 0.3037 ( 1723 PWs) bands (ev): -29.3728 -29.3728 -10.5281 -10.5133 -9.1746 -9.1517 -9.0871 -9.0692 -1.4350 -1.4169 4.2648 4.2877 6.8229 6.8381 7.7600 7.7713 8.0224 8.0384 10.2370 10.2792 10.5041 10.5531 11.0209 11.0336 11.3720 11.4149 12.2767 12.3481 13.4645 13.5050 15.2564 15.2680 16.2576 16.2997 17.4858 17.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303 0.4555 ( 1719 PWs) bands (ev): -29.3630 -29.3630 -10.5566 -10.5472 -9.2345 -9.2241 -9.0651 -9.0465 -1.4625 -1.4553 4.2054 4.2145 7.0658 7.0758 7.6161 7.6644 8.0594 8.0833 10.1665 10.1931 10.3967 10.4202 11.3730 11.4129 11.5388 11.5969 12.1363 12.2328 12.9649 13.0314 15.0944 15.1143 16.5687 16.6066 17.9736 18.0029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3629 0.0000 ( 1708 PWs) bands (ev): -29.3910 -29.3910 -10.4830 -10.4762 -9.1715 -9.1567 -8.9504 -8.9468 -1.4601 -1.4444 4.6655 4.6834 6.0784 6.0792 7.9293 7.9386 8.3629 8.3685 10.1635 10.1644 10.3613 10.3998 10.4599 10.4780 11.5943 11.6357 12.3051 12.3258 14.5677 14.5695 14.6913 14.7229 15.4694 15.4774 16.4829 16.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3629 0.1518 ( 1707 PWs) bands (ev): -29.3855 -29.3855 -10.4941 -10.4839 -9.1585 -9.1432 -9.0073 -9.0009 -1.4599 -1.4441 4.6885 4.7115 6.1508 6.1645 7.7940 7.8071 8.3366 8.3406 10.0502 10.0798 10.4332 10.4704 10.5608 10.5861 11.6051 11.6459 12.2810 12.3089 14.2277 14.2471 15.0954 15.1097 15.5724 15.5788 16.6203 16.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3629 0.3037 ( 1715 PWs) bands (ev): -29.3733 -29.3733 -10.5245 -10.5129 -9.1772 -9.1554 -9.0732 -9.0622 -1.4658 -1.4532 4.6680 4.6854 6.3933 6.4057 7.5891 7.5931 8.2418 8.2477 9.9407 9.9719 10.4380 10.4771 10.9496 10.9694 11.6331 11.6713 12.2441 12.2781 13.8284 13.8424 14.7797 14.7969 16.2042 16.2304 17.1076 17.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3629 0.4555 ( 1716 PWs) bands (ev): -29.3634 -29.3634 -10.5548 -10.5487 -9.2376 -9.2287 -9.0526 -9.0434 -1.4758 -1.4705 4.6031 4.6105 6.6141 6.6188 7.4511 7.4750 8.1947 8.2067 9.9458 9.9650 10.3468 10.3675 11.5404 11.5810 11.6712 11.6992 12.2045 12.2584 13.0506 13.0864 14.5855 14.5965 16.4002 16.4257 17.9258 17.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2140-0.0000 ( 1722 PWs) bands (ev): -29.3959 -29.3959 -10.4523 -10.4523 -9.1140 -9.1140 -8.9477 -8.9477 -1.6543 -1.6543 5.0552 5.0552 5.5893 5.5893 8.4385 8.4385 8.6389 8.6389 10.2285 10.2285 10.4133 10.4133 10.4575 10.4575 11.6349 11.6349 12.0429 12.0429 14.6962 14.6962 14.7399 14.7399 14.8593 14.8593 16.0574 16.0574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2140 0.1518 ( 1717 PWs) bands (ev): -29.3904 -29.3904 -10.4694 -10.4609 -9.1066 -9.0985 -9.0076 -9.0031 -1.6220 -1.6136 5.0211 5.0213 5.7749 5.7754 8.0568 8.0597 8.6402 8.6446 10.1470 10.1812 10.4322 10.4393 10.5701 10.6092 11.6525 11.6644 12.0526 12.0808 14.1468 14.1774 15.0383 15.0420 15.6602 15.6749 15.8619 15.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2140 0.3037 ( 1714 PWs) bands (ev): -29.3779 -29.3779 -10.5086 -10.4978 -9.1623 -9.1423 -9.0439 -9.0396 -1.5506 -1.5405 4.9357 4.9359 6.2025 6.2030 7.5401 7.5426 8.4452 8.4504 9.9672 9.9966 10.5122 10.5554 10.9064 10.9099 11.6997 11.7176 12.1061 12.1364 13.8471 13.8759 14.6548 14.6641 16.0328 16.0448 16.4920 16.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2140 0.4555 ( 1715 PWs) bands (ev): -29.3679 -29.3679 -10.5459 -10.5411 -9.2348 -9.2270 -9.0154 -9.0145 -1.4991 -1.4946 4.8585 4.8586 6.5523 6.5531 7.2531 7.2540 8.2464 8.2495 9.9714 9.9900 10.3674 10.3918 11.4125 11.4204 11.7300 11.7454 12.2465 12.2607 13.5974 13.6018 13.7702 13.7837 15.7358 15.7422 17.6377 17.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0652-0.0000 ( 1724 PWs) bands (ev): -29.4015 -29.4015 -10.4277 -10.4270 -9.0710 -9.0705 -8.9337 -8.9336 -1.8297 -1.8261 4.4630 4.4721 6.2972 6.2976 8.7697 8.7736 8.8921 8.8970 10.1797 10.1862 10.6036 10.6274 10.7751 10.8016 11.6490 11.6847 11.7653 11.8095 13.8007 13.8263 14.7411 14.7423 14.9784 14.9870 16.4965 16.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0652 0.1518 ( 1719 PWs) bands (ev): -29.3959 -29.3959 -10.4476 -10.4388 -9.0799 -9.0654 -8.9854 -8.9771 -1.7676 -1.7544 4.5190 4.5322 6.3905 6.3937 8.3276 8.3336 8.8052 8.8194 10.2227 10.2449 10.5896 10.6066 10.7794 10.7972 11.6883 11.7293 11.8356 11.8781 13.7108 13.7371 14.7152 14.7382 15.4387 15.4546 16.4548 16.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0652 0.3037 ( 1713 PWs) bands (ev): -29.3834 -29.3833 -10.4945 -10.4833 -9.1655 -9.1454 -8.9931 -8.9875 -1.6293 -1.6136 4.6378 4.6505 6.6287 6.6346 7.6432 7.6560 8.5383 8.5448 10.0435 10.0716 10.5729 10.6130 10.9710 10.9738 11.7592 11.8207 11.9985 12.0457 13.3783 13.3982 15.0785 15.1014 15.3680 15.3817 16.4888 16.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0652 0.4555 ( 1717 PWs) bands (ev): -29.3732 -29.3732 -10.5385 -10.5335 -9.2384 -9.2302 -8.9674 -8.9651 -1.5228 -1.5160 4.7280 4.7340 6.8878 6.8984 7.1605 7.1764 8.2988 8.3055 10.0093 10.0400 10.3784 10.4003 11.2029 11.2292 11.8301 11.8617 12.3174 12.3424 12.9947 13.0221 14.6058 14.6193 15.2114 15.2262 17.3679 17.3758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1256-0.0000 ( 1713 PWs) bands (ev): -29.3984 -29.3984 -10.4572 -10.4536 -9.1325 -9.1265 -8.9132 -8.9127 -1.5911 -1.5879 3.6242 3.6251 7.4605 7.4636 8.6541 8.6542 8.8167 8.8283 9.5155 9.5184 10.6482 10.6489 11.0773 11.0847 11.6460 11.6578 12.1119 12.1256 13.6703 13.6825 14.6978 14.7058 15.6074 15.6136 16.7627 16.7628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1256 0.1518 ( 1714 PWs) bands (ev): -29.3929 -29.3929 -10.4713 -10.4621 -9.1418 -9.1254 -8.9575 -8.9501 -1.5804 -1.5583 3.7156 3.7407 7.4659 7.4713 8.3436 8.3625 8.8688 8.8799 9.4440 9.4573 10.6259 10.6724 11.0997 11.1754 11.5088 11.5886 12.1837 12.2187 13.4922 13.5216 14.7850 14.8153 15.7032 15.7287 16.8535 16.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1256 0.3037 ( 1717 PWs) bands (ev): -29.3806 -29.3806 -10.5076 -10.4963 -9.1980 -9.1748 -8.9881 -8.9793 -1.5513 -1.5253 3.9704 3.9989 7.4795 7.4907 7.7983 7.8356 8.6591 8.6608 9.5242 9.5409 10.5888 10.6225 11.1272 11.1571 11.5972 11.6680 12.2810 12.3110 13.0801 13.1232 15.2016 15.2228 15.9503 15.9825 17.1210 17.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1256 0.4555 ( 1728 PWs) bands (ev): -29.3706 -29.3706 -10.5431 -10.5380 -9.2537 -9.2441 -8.9711 -8.9677 -1.5323 -1.5212 4.2259 4.2373 7.3224 7.3274 7.5293 7.5423 8.4444 8.4501 9.6710 9.6912 10.5707 10.5782 11.0239 11.0343 11.9236 11.9802 12.3434 12.3534 12.6953 12.7327 15.6714 15.6835 16.0092 16.0185 17.5807 17.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0741 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2744-0.0000 ( 1713 PWs) bands (ev): -29.3958 -29.3958 -10.4713 -10.4583 -9.1536 -9.1285 -8.9348 -8.9305 -1.5200 -1.4958 3.7341 3.7499 7.3050 7.3057 8.2292 8.2588 8.4855 8.4934 10.0257 10.0283 10.6987 10.7197 10.9768 11.0162 11.7293 11.8120 11.9661 12.0137 14.1460 14.1530 14.1789 14.2039 15.5106 15.5245 17.0873 17.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2744 0.1518 ( 1719 PWs) bands (ev): -29.3903 -29.3903 -10.4822 -10.4681 -9.1488 -9.1253 -8.9830 -8.9757 -1.5145 -1.4868 3.8124 3.8413 7.3170 7.3274 8.2217 8.2429 8.2872 8.2980 10.0269 10.0348 10.6629 10.7133 10.9696 11.0202 11.6874 11.7405 12.0054 12.0371 13.6145 13.6415 14.8101 14.8556 15.7273 15.7403 17.1860 17.2120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2744 0.3037 ( 1717 PWs) bands (ev): -29.3781 -29.3781 -10.5143 -10.5008 -9.1893 -9.1664 -9.0252 -9.0095 -1.5079 -1.4832 3.9935 4.0227 7.3817 7.3954 7.8256 7.8558 8.2097 8.2308 10.0774 10.0906 10.4864 10.5126 11.1343 11.1454 11.6792 11.7189 12.0245 12.0679 13.1777 13.2229 15.3993 15.4345 16.0008 16.0320 17.2693 17.3142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2744 0.4555 ( 1723 PWs) bands (ev): -29.3682 -29.3682 -10.5473 -10.5396 -9.2462 -9.2362 -9.0067 -8.9931 -1.5070 -1.4967 4.1416 4.1532 7.4179 7.4470 7.5284 7.5568 8.1832 8.2022 10.1163 10.1369 10.3119 10.3369 11.2675 11.3111 11.7662 11.7961 12.1204 12.1703 12.7707 12.8229 15.6124 15.6207 16.1466 16.1825 17.8087 17.8205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4233-0.0000 ( 1701 PWs) bands (ev): -29.3904 -29.3904 -10.4926 -10.4767 -9.1897 -9.1555 -8.9583 -8.9497 -1.3963 -1.3642 4.2644 4.2920 6.4796 6.4861 7.8733 7.8907 8.2510 8.2593 10.2311 10.2416 10.5974 10.6383 10.7652 10.7736 11.3240 11.3947 12.5400 12.5812 13.8812 13.8826 14.8974 14.9302 15.5570 15.5664 16.7593 16.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4233 0.1518 ( 1707 PWs) bands (ev): -29.3850 -29.3850 -10.5014 -10.4851 -9.1724 -9.1413 -9.0147 -9.0051 -1.4066 -1.3781 4.2828 4.3143 6.5613 6.5762 7.8358 7.8629 8.1613 8.1701 10.2545 10.2690 10.5839 10.6226 10.7816 10.8047 11.3366 11.3989 12.4559 12.5046 13.7482 13.7535 15.2628 15.2809 15.6226 15.6415 16.9838 17.0237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4233 0.3037 ( 1723 PWs) bands (ev): -29.3728 -29.3728 -10.5281 -10.5133 -9.1746 -9.1517 -9.0871 -9.0692 -1.4350 -1.4169 4.2648 4.2877 6.8229 6.8381 7.7600 7.7713 8.0224 8.0384 10.2370 10.2792 10.5041 10.5531 11.0209 11.0336 11.3720 11.4149 12.2767 12.3481 13.4645 13.5050 15.2564 15.2680 16.2576 16.2997 17.4858 17.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4233 0.4555 ( 1719 PWs) bands (ev): -29.3630 -29.3630 -10.5566 -10.5472 -9.2345 -9.2241 -9.0651 -9.0465 -1.4625 -1.4553 4.2054 4.2145 7.0657 7.0758 7.6161 7.6644 8.0594 8.0833 10.1665 10.1931 10.3967 10.4202 11.3730 11.4129 11.5388 11.5969 12.1363 12.2328 12.9649 13.0314 15.0944 15.1143 16.5687 16.6066 17.9735 18.0029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5722-0.0000 ( 1712 PWs) bands (ev): -29.3863 -29.3863 -10.5073 -10.4972 -9.2143 -9.1927 -8.9571 -8.9517 -1.3087 -1.2874 4.9715 4.9988 5.9020 5.9048 7.3958 7.3968 8.1449 8.1502 9.9705 9.9784 10.2180 10.2469 10.4482 10.4579 11.6721 11.7019 12.7495 12.7675 14.3798 14.3853 15.1897 15.2183 15.9117 15.9256 16.6883 16.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5722 0.1518 ( 1716 PWs) bands (ev): -29.3809 -29.3809 -10.5153 -10.5033 -9.1965 -9.1764 -9.0146 -9.0072 -1.3319 -1.3139 4.8966 4.9222 6.0258 6.0425 7.4113 7.4330 8.0905 8.1046 9.9198 9.9462 10.2968 10.3283 10.5555 10.5747 11.6795 11.7073 12.6751 12.6991 14.2395 14.2488 15.1834 15.1848 15.9039 15.9241 16.9491 16.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2601 0.0569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5722 0.3037 ( 1725 PWs) bands (ev): -29.3688 -29.3688 -10.5391 -10.5267 -9.1830 -9.1622 -9.1028 -9.0943 -1.3887 -1.3787 4.6951 4.7056 6.2813 6.2925 7.6596 7.6813 7.8978 7.9226 9.8909 9.9207 10.3587 10.3963 10.9524 10.9841 11.6943 11.7182 12.4904 12.5414 13.7382 13.7711 14.9644 14.9834 16.4725 16.5022 17.6159 17.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5722 0.4555 ( 1720 PWs) bands (ev): -29.3590 -29.3590 -10.5642 -10.5570 -9.2340 -9.2249 -9.0915 -9.0795 -1.4396 -1.4355 4.5219 4.5274 6.4456 6.4484 7.6492 7.6848 8.0572 8.0710 9.9249 9.9426 10.3106 10.3341 11.6240 11.6854 11.7100 11.7283 12.2469 12.3599 12.9786 13.0477 14.9489 14.9630 17.0636 17.0890 18.0219 18.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3210 0.0000 ( 1720 PWs) bands (ev): -29.3866 -29.3866 -10.5002 -10.5002 -9.1998 -9.1998 -8.9518 -8.9518 -1.3296 -1.3296 5.3277 5.3277 5.6498 5.6498 7.3149 7.3149 8.2010 8.2010 9.9483 9.9483 10.1232 10.1232 10.3257 10.3257 11.8056 11.8056 12.6417 12.6417 14.7809 14.7809 15.2931 15.2931 15.6871 15.6871 16.5250 16.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8037 0.8037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3210 0.1518 ( 1714 PWs) bands (ev): -29.3812 -29.3812 -10.5115 -10.5035 -9.1868 -9.1808 -9.0109 -9.0055 -1.3515 -1.3466 5.2223 5.2235 5.7833 5.7950 7.3201 7.3414 8.1592 8.1730 9.8243 9.8539 10.2387 10.2743 10.4666 10.4785 11.8080 11.8098 12.5895 12.5933 14.7016 14.7123 14.9356 14.9418 15.9767 15.9778 16.5749 16.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3210 0.3037 ( 1723 PWs) bands (ev): -29.3690 -29.3690 -10.5372 -10.5269 -9.1844 -9.1645 -9.0962 -9.0907 -1.4021 -1.3961 4.9919 4.9926 6.0045 6.0128 7.5255 7.5382 8.0237 8.0355 9.7647 9.7892 10.3543 10.3866 10.9163 10.9425 11.8154 11.8181 12.4678 12.4873 13.9998 14.0101 14.6782 14.6927 16.5625 16.5675 17.3497 17.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3210 0.4555 ( 1729 PWs) bands (ev): -29.3591 -29.3591 -10.5628 -10.5582 -9.2359 -9.2275 -9.0826 -9.0807 -1.4467 -1.4441 4.8122 4.8125 6.1361 6.1366 7.5715 7.5761 8.1158 8.1171 9.7841 9.7945 10.3883 10.4021 11.6274 11.6797 11.8227 11.8305 12.2879 12.3672 12.9945 13.0381 14.7473 14.7539 17.0310 17.0354 18.1902 18.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1722-0.0000 ( 1708 PWs) bands (ev): -29.3910 -29.3910 -10.4830 -10.4762 -9.1715 -9.1567 -8.9504 -8.9468 -1.4601 -1.4444 4.6655 4.6834 6.0784 6.0792 7.9293 7.9386 8.3629 8.3685 10.1635 10.1644 10.3613 10.3998 10.4599 10.4780 11.5943 11.6357 12.3051 12.3258 14.5677 14.5695 14.6913 14.7229 15.4694 15.4774 16.4829 16.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1722 0.1518 ( 1707 PWs) bands (ev): -29.3855 -29.3855 -10.4941 -10.4839 -9.1585 -9.1432 -9.0073 -9.0009 -1.4599 -1.4441 4.6885 4.7115 6.1508 6.1645 7.7940 7.8071 8.3366 8.3406 10.0502 10.0798 10.4332 10.4704 10.5608 10.5861 11.6051 11.6459 12.2810 12.3089 14.2277 14.2471 15.0954 15.1097 15.5724 15.5788 16.6203 16.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1722 0.3037 ( 1715 PWs) bands (ev): -29.3733 -29.3733 -10.5245 -10.5129 -9.1772 -9.1554 -9.0732 -9.0622 -1.4658 -1.4532 4.6680 4.6854 6.3933 6.4057 7.5891 7.5931 8.2418 8.2477 9.9407 9.9719 10.4380 10.4771 10.9496 10.9694 11.6331 11.6713 12.2441 12.2781 13.8284 13.8424 14.7797 14.7969 16.2042 16.2304 17.1076 17.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1722 0.4555 ( 1716 PWs) bands (ev): -29.3634 -29.3634 -10.5548 -10.5487 -9.2376 -9.2287 -9.0526 -9.0434 -1.4758 -1.4705 4.6031 4.6105 6.6141 6.6188 7.4511 7.4750 8.1947 8.2067 9.9458 9.9650 10.3468 10.3675 11.5404 11.5810 11.6712 11.6992 12.2045 12.2584 13.0506 13.0864 14.5855 14.5965 16.4002 16.4257 17.9258 17.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0233-0.0000 ( 1713 PWs) bands (ev): -29.3962 -29.3962 -10.4630 -10.4579 -9.1393 -9.1288 -8.9294 -8.9278 -1.5741 -1.5597 3.9613 3.9753 6.8901 6.8934 8.4220 8.4353 8.5670 8.5746 10.0865 10.0894 10.6184 10.6411 10.8298 10.8650 11.7159 11.7893 11.8101 11.8579 13.8271 13.8635 14.5739 14.5746 15.4904 15.5005 17.0005 17.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0233 0.1518 ( 1720 PWs) bands (ev): -29.3908 -29.3908 -10.4765 -10.4667 -9.1402 -9.1240 -8.9787 -8.9714 -1.5598 -1.5388 4.0414 4.0661 6.9173 6.9249 8.2050 8.2192 8.5442 8.5636 10.0128 10.0265 10.6134 10.6724 10.8159 10.8636 11.6932 11.7346 11.9048 11.9280 13.7214 13.7365 14.7658 14.7871 15.6885 15.6945 16.9434 16.9612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0233 0.3037 ( 1711 PWs) bands (ev): -29.3784 -29.3784 -10.5117 -10.5001 -9.1894 -9.1667 -9.0168 -9.0058 -1.5321 -1.5107 4.2227 4.2473 7.0209 7.0322 7.7394 7.7603 8.4702 8.4859 9.8973 9.9214 10.5181 10.5552 11.0439 11.0575 11.7164 11.7604 11.9932 12.0275 13.3584 13.3854 15.2034 15.2276 15.6830 15.7021 17.0455 17.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0233 0.4555 ( 1719 PWs) bands (ev): -29.3685 -29.3685 -10.5464 -10.5405 -9.2478 -9.2384 -8.9987 -8.9907 -1.5146 -1.5055 4.3684 4.3788 7.1661 7.1797 7.3682 7.3929 8.3524 8.3702 9.8898 9.9145 10.4108 10.4276 11.2909 11.3348 11.7620 11.8035 12.1502 12.1956 12.8247 12.8713 15.1819 15.1872 15.9159 15.9487 17.7026 17.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.6609 ev ! total energy = -184.59645255 Ry Harris-Foulkes estimate = -184.59645255 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.08103610 Ry hartree contribution = 30.02580198 Ry xc contribution = -59.82973248 Ry ewald contribution = -139.71140756 Ry smearing contrib. (-TS) = -0.00007839 Ry convergence has been achieved in 15 iterations Writing output data file YCoC2.save init_run : 6.36s CPU 24.90s WALL ( 1 calls) electrons : 128.85s CPU 132.82s WALL ( 1 calls) Called by init_run: wfcinit : 3.97s CPU 5.33s WALL ( 1 calls) potinit : 0.57s CPU 2.70s WALL ( 1 calls) Called by electrons: c_bands : 109.41s CPU 110.45s WALL ( 15 calls) sum_band : 16.24s CPU 17.38s WALL ( 15 calls) v_of_rho : 0.40s CPU 1.30s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.40s CPU 0.77s WALL ( 16 calls) newd : 2.09s CPU 2.24s WALL ( 16 calls) mix_rho : 0.85s CPU 1.47s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.38s WALL ( 3100 calls) cegterg : 104.40s CPU 104.88s WALL ( 1500 calls) Called by sum_band: sum_band:bec : 1.81s CPU 2.48s WALL ( 1500 calls) addusdens : 0.61s CPU 0.62s WALL ( 15 calls) Called by *egterg: h_psi : 56.32s CPU 58.75s WALL ( 4997 calls) s_psi : 6.78s CPU 6.97s WALL ( 4997 calls) g_psi : 0.04s CPU 0.09s WALL ( 3397 calls) cdiaghg : 24.38s CPU 24.51s WALL ( 4897 calls) cegterg:over : 8.28s CPU 7.15s WALL ( 3397 calls) cegterg:upda : 0.19s CPU 0.88s WALL ( 3397 calls) cegterg:last : 0.11s CPU 0.46s WALL ( 1500 calls) Called by h_psi: h_psi:vloc : 43.34s CPU 45.12s WALL ( 4997 calls) h_psi:vnl : 12.93s CPU 13.50s WALL ( 4997 calls) add_vuspsi : 3.20s CPU 5.11s WALL ( 4997 calls) General routines calbec : 13.48s CPU 11.45s WALL ( 6497 calls) fft : 0.91s CPU 2.31s WALL ( 480 calls) ffts : 0.04s CPU 0.14s WALL ( 124 calls) fftw : 49.53s CPU 51.34s WALL ( 632196 calls) interpolate : 0.11s CPU 0.21s WALL ( 124 calls) Parallel routines fft_scatter : 40.49s CPU 41.66s WALL ( 632800 calls) PWSCF : 2m26.32s CPU 3m25.19s WALL This run was terminated on: 23:26:35 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=