Program PWSCF v.5.1.1 starts on 7Oct2015 at 14:22:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 18 5 904 385 67 Max 32 19 6 907 403 72 Sum 1521 869 283 43467 18947 3369 bravais-lattice index = 14 lattice parameter (alat) = 7.6778 a.u. unit-cell volume = 434.6676 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 47.0000 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)= 7.677768 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.153227 celldm(5)= -0.153227 celldm(6)= -0.153227 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.153227 0.988191 0.000000 ) a(3) = ( -0.153227 -0.178818 0.971877 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.155058 0.186191 ) b(2) = ( 0.000000 1.011950 0.186191 ) b(3) = ( 0.000000 0.000000 1.028936 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1714894), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3429788), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5144682), wk = 0.0046296 k( 5) = ( 0.0000000 0.1686584 0.0310318), wk = 0.0092593 k( 6) = ( 0.0000000 0.1686584 0.2025212), wk = 0.0092593 k( 7) = ( 0.0000000 0.1686584 0.3740106), wk = 0.0092593 k( 8) = ( 0.0000000 0.1686584 -0.4834364), wk = 0.0092593 k( 9) = ( 0.0000000 0.1686584 -0.3119470), wk = 0.0092593 k( 10) = ( 0.0000000 0.1686584 -0.1404576), wk = 0.0092593 k( 11) = ( 0.0000000 0.3373167 0.0620635), wk = 0.0092593 k( 12) = ( 0.0000000 0.3373167 0.2335529), wk = 0.0092593 k( 13) = ( 0.0000000 0.3373167 0.4050423), wk = 0.0092593 k( 14) = ( 0.0000000 0.3373167 -0.4524046), wk = 0.0092593 k( 15) = ( 0.0000000 0.3373167 -0.2809152), wk = 0.0092593 k( 16) = ( 0.0000000 0.3373167 -0.1094259), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5059751 -0.0930953), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5059751 0.0783941), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5059751 0.2498835), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5059751 -0.6075635), wk = 0.0046296 k( 21) = ( 0.1666667 0.0258431 0.0310318), wk = 0.0092593 k( 22) = ( 0.1666667 0.0258431 0.2025212), wk = 0.0092593 k( 23) = ( 0.1666667 0.0258431 0.3740106), wk = 0.0092593 k( 24) = ( 0.1666667 0.0258431 -0.4834364), wk = 0.0092593 k( 25) = ( 0.1666667 0.0258431 -0.3119470), wk = 0.0092593 k( 26) = ( 0.1666667 0.0258431 -0.1404576), wk = 0.0092593 k( 27) = ( 0.1666667 0.1945014 0.0620635), wk = 0.0092593 k( 28) = ( 0.1666667 0.1945014 0.2335529), wk = 0.0092593 k( 29) = ( 0.1666667 0.1945014 0.4050423), wk = 0.0092593 k( 30) = ( 0.1666667 0.1945014 -0.4524046), wk = 0.0092593 k( 31) = ( 0.1666667 0.1945014 -0.2809152), wk = 0.0092593 k( 32) = ( 0.1666667 0.1945014 -0.1094259), wk = 0.0092593 k( 33) = ( 0.1666667 0.3631598 0.0930953), wk = 0.0092593 k( 34) = ( 0.1666667 0.3631598 0.2645847), wk = 0.0092593 k( 35) = ( 0.1666667 0.3631598 0.4360741), wk = 0.0092593 k( 36) = ( 0.1666667 0.3631598 -0.4213729), wk = 0.0092593 k( 37) = ( 0.1666667 0.3631598 -0.2498835), wk = 0.0092593 k( 38) = ( 0.1666667 0.3631598 -0.0783941), wk = 0.0092593 k( 39) = ( 0.1666667 -0.4801320 -0.0620635), wk = 0.0092593 k( 40) = ( 0.1666667 -0.4801320 0.1094259), wk = 0.0092593 k( 41) = ( 0.1666667 -0.4801320 0.2809152), wk = 0.0092593 k( 42) = ( 0.1666667 -0.4801320 -0.5765317), wk = 0.0092593 k( 43) = ( 0.1666667 -0.4801320 -0.4050423), wk = 0.0092593 k( 44) = ( 0.1666667 -0.4801320 -0.2335529), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3114737 -0.0310318), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3114737 0.1404576), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3114737 0.3119470), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3114737 -0.5455000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3114737 -0.3740106), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3114737 -0.2025212), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1428153 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1428153 0.1714894), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1428153 0.3429788), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1428153 -0.5144682), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1428153 -0.3429788), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1428153 -0.1714894), wk = 0.0092593 k( 57) = ( 0.3333333 0.0516861 0.0620635), wk = 0.0092593 k( 58) = ( 0.3333333 0.0516861 0.2335529), wk = 0.0092593 k( 59) = ( 0.3333333 0.0516861 0.4050423), wk = 0.0092593 k( 60) = ( 0.3333333 0.0516861 -0.4524046), wk = 0.0092593 k( 61) = ( 0.3333333 0.0516861 -0.2809152), wk = 0.0092593 k( 62) = ( 0.3333333 0.0516861 -0.1094259), wk = 0.0092593 k( 63) = ( 0.3333333 0.2203445 0.0930953), wk = 0.0092593 k( 64) = ( 0.3333333 0.2203445 0.2645847), wk = 0.0092593 k( 65) = ( 0.3333333 0.2203445 0.4360741), wk = 0.0092593 k( 66) = ( 0.3333333 0.2203445 -0.4213729), wk = 0.0092593 k( 67) = ( 0.3333333 0.2203445 -0.2498835), wk = 0.0092593 k( 68) = ( 0.3333333 0.2203445 -0.0783941), wk = 0.0092593 k( 69) = ( 0.3333333 0.3890028 0.1241271), wk = 0.0092593 k( 70) = ( 0.3333333 0.3890028 0.2956165), wk = 0.0092593 k( 71) = ( 0.3333333 0.3890028 0.4671059), wk = 0.0092593 k( 72) = ( 0.3333333 0.3890028 -0.3903411), wk = 0.0092593 k( 73) = ( 0.3333333 0.3890028 -0.2188517), wk = 0.0092593 k( 74) = ( 0.3333333 0.3890028 -0.0473623), wk = 0.0092593 k( 75) = ( 0.3333333 -0.4542889 -0.0310318), wk = 0.0092593 k( 76) = ( 0.3333333 -0.4542889 0.1404576), wk = 0.0092593 k( 77) = ( 0.3333333 -0.4542889 0.3119470), wk = 0.0092593 k( 78) = ( 0.3333333 -0.4542889 -0.5455000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.4542889 -0.3740106), wk = 0.0092593 k( 80) = ( 0.3333333 -0.4542889 -0.2025212), wk = 0.0092593 k( 81) = ( 0.3333333 -0.2856306 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.2856306 0.1714894), wk = 0.0092593 k( 83) = ( 0.3333333 -0.2856306 0.3429788), wk = 0.0092593 k( 84) = ( 0.3333333 -0.2856306 -0.5144682), wk = 0.0092593 k( 85) = ( 0.3333333 -0.2856306 -0.3429788), wk = 0.0092593 k( 86) = ( 0.3333333 -0.2856306 -0.1714894), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1169722 0.0310318), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1169722 0.2025212), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1169722 0.3740106), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1169722 -0.4834364), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1169722 -0.3119470), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1169722 -0.1404576), wk = 0.0092593 k( 93) = ( -0.5000000 -0.0775292 -0.0930953), wk = 0.0046296 k( 94) = ( -0.5000000 -0.0775292 0.0783941), wk = 0.0092593 k( 95) = ( -0.5000000 -0.0775292 0.2498835), wk = 0.0092593 k( 96) = ( -0.5000000 -0.0775292 -0.6075635), wk = 0.0046296 k( 97) = ( -0.5000000 0.0911292 -0.0620635), wk = 0.0092593 k( 98) = ( -0.5000000 0.0911292 0.1094259), wk = 0.0092593 k( 99) = ( -0.5000000 0.0911292 0.2809152), wk = 0.0092593 k( 100) = ( -0.5000000 0.0911292 -0.5765317), wk = 0.0092593 k( 101) = ( -0.5000000 0.0911292 -0.4050423), wk = 0.0092593 k( 102) = ( -0.5000000 0.0911292 -0.2335529), wk = 0.0092593 k( 103) = ( -0.5000000 0.2597875 -0.0310318), wk = 0.0092593 k( 104) = ( -0.5000000 0.2597875 0.1404576), wk = 0.0092593 k( 105) = ( -0.5000000 0.2597875 0.3119470), wk = 0.0092593 k( 106) = ( -0.5000000 0.2597875 -0.5455000), wk = 0.0092593 k( 107) = ( -0.5000000 0.2597875 -0.3740106), wk = 0.0092593 k( 108) = ( -0.5000000 0.2597875 -0.2025212), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5835043 -0.1861906), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5835043 -0.0147012), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5835043 0.1567882), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5835043 -0.7006588), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 43467 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18947 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 106, 24) NL pseudopotentials 0.05 Mb ( 53, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 905) G-vector shells 0.01 Mb ( 759) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 106, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.05 Mb ( 62, 2, 24) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 15.99993, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 77.2 secs per-process dynamical memory: 35.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 91.6 secs total energy = -65.67679101 Ry Harris-Foulkes estimate = -65.82310445 Ry estimated scf accuracy < 0.35728346 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 1.0 total cpu time spent up to now is 97.2 secs total energy = -65.71974015 Ry Harris-Foulkes estimate = -65.73437593 Ry estimated scf accuracy < 0.05022017 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 3.1 total cpu time spent up to now is 104.4 secs total energy = -65.72755146 Ry Harris-Foulkes estimate = -65.73159114 Ry estimated scf accuracy < 0.01359539 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.50E-05, avg # of iterations = 2.0 total cpu time spent up to now is 109.8 secs total energy = -65.72801770 Ry Harris-Foulkes estimate = -65.72887876 Ry estimated scf accuracy < 0.00356520 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 1.6 total cpu time spent up to now is 115.0 secs total energy = -65.72819052 Ry Harris-Foulkes estimate = -65.72829208 Ry estimated scf accuracy < 0.00052285 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 3.6 total cpu time spent up to now is 122.1 secs total energy = -65.72826298 Ry Harris-Foulkes estimate = -65.72829946 Ry estimated scf accuracy < 0.00009753 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 2.1 total cpu time spent up to now is 128.2 secs total energy = -65.72828450 Ry Harris-Foulkes estimate = -65.72828433 Ry estimated scf accuracy < 0.00000464 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 3.8 total cpu time spent up to now is 136.1 secs total energy = -65.72828643 Ry Harris-Foulkes estimate = -65.72828727 Ry estimated scf accuracy < 0.00000230 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 141.2 secs total energy = -65.72828661 Ry Harris-Foulkes estimate = -65.72828665 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 149.1 secs total energy = -65.72828674 Ry Harris-Foulkes estimate = -65.72828677 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 154.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2361 PWs) bands (ev): -21.3316 -21.3316 -14.5220 -14.5220 -7.1467 -7.1467 -4.6292 -4.6292 -4.4696 -4.4696 -4.4521 -4.4521 -1.0559 -1.0559 -1.0094 -1.0094 4.0426 4.0426 4.0673 4.0673 5.2140 5.2140 8.3020 8.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1715 ( 2377 PWs) bands (ev): -21.3265 -21.3265 -14.5193 -14.5192 -7.0403 -7.0403 -4.8469 -4.8384 -4.5363 -4.5268 -4.4680 -4.4671 -1.1220 -1.1217 -0.9739 -0.9739 4.0837 4.0839 4.2015 4.2030 5.7439 5.7482 8.2874 8.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3430 ( 2375 PWs) bands (ev): -21.3164 -21.3164 -14.5138 -14.5137 -6.7590 -6.7587 -5.3208 -5.3160 -4.6687 -4.6640 -4.4834 -4.4832 -1.2872 -1.2870 -0.8639 -0.8639 4.1430 4.1430 4.5848 4.5857 6.9125 6.9174 8.2841 8.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5145 ( 2388 PWs) bands (ev): -21.3113 -21.3113 -14.5110 -14.5110 -6.5322 -6.5322 -5.6337 -5.6337 -4.7326 -4.7326 -4.4906 -4.4906 -1.3680 -1.3680 -0.8066 -0.8066 4.1711 4.1711 4.7966 4.7966 7.8537 7.8537 8.2768 8.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1687 0.0310 ( 2377 PWs) bands (ev): -21.3265 -21.3265 -14.5193 -14.5192 -7.0403 -7.0403 -4.8469 -4.8384 -4.5363 -4.5268 -4.4680 -4.4671 -1.1220 -1.1217 -0.9739 -0.9739 4.0837 4.0839 4.2015 4.2030 5.7439 5.7482 8.2874 8.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1687 0.2025 ( 2367 PWs) bands (ev): -21.3207 -21.3207 -14.5244 -14.5244 -6.7585 -6.7584 -5.1936 -5.1909 -4.6645 -4.6643 -4.5230 -4.5210 -1.1259 -1.1259 -0.9713 -0.9708 4.2182 4.2188 4.5133 4.5133 6.2393 6.2409 8.3690 8.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1687 0.3740 ( 2379 PWs) bands (ev): -21.3114 -21.3114 -14.5102 -14.5101 -6.5333 -6.5332 -5.5377 -5.5367 -4.8304 -4.8295 -4.5494 -4.5489 -1.2039 -1.1999 -0.8927 -0.8886 4.2750 4.2767 4.7522 4.7546 7.3009 7.3069 8.2379 8.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1687-0.4834 ( 2373 PWs) bands (ev): -21.3080 -21.3080 -14.4907 -14.4906 -6.7439 -6.7436 -5.4020 -5.3960 -4.8297 -4.8230 -4.5443 -4.5427 -1.2517 -1.2458 -0.8466 -0.8407 4.1859 4.1885 4.7029 4.7065 7.5211 7.5367 8.3338 8.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1687-0.3119 ( 2365 PWs) bands (ev): -21.3139 -21.3139 -14.4855 -14.4853 -7.0461 -7.0461 -5.0582 -5.0453 -4.6674 -4.6532 -4.5218 -4.5181 -1.1853 -1.1756 -0.9186 -0.9089 4.0957 4.1013 4.3746 4.3809 6.7606 6.7745 8.1922 8.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1687-0.1405 ( 2369 PWs) bands (ev): -21.3231 -21.3231 -14.4999 -14.4997 -7.1566 -7.1565 -4.7939 -4.7762 -4.5432 -4.5231 -4.4924 -4.4814 -1.0861 -1.0572 -1.0335 -1.0046 4.0325 4.0446 4.1182 4.1302 6.0306 6.0402 8.1279 8.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373 0.0621 ( 2375 PWs) bands (ev): -21.3164 -21.3164 -14.5138 -14.5137 -6.7590 -6.7587 -5.3208 -5.3160 -4.6687 -4.6640 -4.4834 -4.4832 -1.2872 -1.2870 -0.8639 -0.8639 4.1430 4.1430 4.5848 4.5857 6.9125 6.9174 8.2841 8.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373 0.2336 ( 2379 PWs) bands (ev): -21.3114 -21.3114 -14.5102 -14.5101 -6.5333 -6.5332 -5.5377 -5.5367 -4.8304 -4.8295 -4.5494 -4.5489 -1.2039 -1.1999 -0.8927 -0.8886 4.2750 4.2767 4.7522 4.7546 7.3009 7.3069 8.2379 8.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373 0.4050 ( 2373 PWs) bands (ev): -21.3039 -21.3039 -14.4783 -14.4782 -6.7262 -6.7260 -5.3028 -5.3016 -5.0926 -5.0925 -4.5774 -4.5750 -1.0374 -1.0368 -0.9568 -0.9554 4.2646 4.2657 4.7411 4.7411 7.3251 7.3355 8.4204 8.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.4524 ( 2359 PWs) bands (ev): -21.3014 -21.3014 -14.4494 -14.4493 -7.0261 -7.0260 -5.2248 -5.2167 -4.9147 -4.9059 -4.5670 -4.5630 -1.0562 -1.0415 -0.9132 -0.8985 4.1476 4.1506 4.5739 4.5773 6.8485 6.8565 8.4577 8.4620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.2809 ( 2353 PWs) bands (ev): -21.3064 -21.3064 -14.4530 -14.4529 -7.1545 -7.1544 -5.1127 -5.1013 -4.7263 -4.7144 -4.5428 -4.5386 -1.0658 -1.0299 -0.9717 -0.9356 4.1252 4.1333 4.3619 4.3704 6.6450 6.6568 8.3602 8.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.1094 ( 2365 PWs) bands (ev): -21.3139 -21.3139 -14.4855 -14.4853 -7.0461 -7.0461 -5.0582 -5.0453 -4.6674 -4.6532 -4.5218 -4.5181 -1.1853 -1.1756 -0.9186 -0.9089 4.0957 4.1013 4.3746 4.3809 6.7606 6.7745 8.1922 8.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5060-0.0931 ( 2388 PWs) bands (ev): -21.3113 -21.3113 -14.5110 -14.5110 -6.5322 -6.5322 -5.6337 -5.6337 -4.7326 -4.7326 -4.4906 -4.4906 -1.3680 -1.3680 -0.8066 -0.8066 4.1711 4.1711 4.7966 4.7966 7.8537 7.8537 8.2768 8.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5060 0.0784 ( 2373 PWs) bands (ev): -21.3080 -21.3080 -14.4907 -14.4906 -6.7439 -6.7436 -5.4020 -5.3960 -4.8297 -4.8230 -4.5443 -4.5427 -1.2517 -1.2458 -0.8466 -0.8407 4.1859 4.1885 4.7029 4.7065 7.5211 7.5367 8.3338 8.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5060 0.2499 ( 2359 PWs) bands (ev): -21.3014 -21.3014 -14.4494 -14.4493 -7.0261 -7.0260 -5.2248 -5.2167 -4.9147 -4.9059 -4.5670 -4.5630 -1.0562 -1.0415 -0.9132 -0.8985 4.1476 4.1506 4.5739 4.5773 6.8485 6.8565 8.4577 8.4620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5060-0.6076 ( 2360 PWs) bands (ev): -21.2981 -21.2981 -14.4283 -14.4283 -7.1370 -7.1370 -5.3069 -5.3069 -4.8021 -4.8021 -4.5660 -4.5660 -1.0121 -1.0121 -0.8825 -0.8825 4.0880 4.0880 4.5411 4.5411 6.5859 6.5859 8.3624 8.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0258 0.0310 ( 2377 PWs) bands (ev): -21.3265 -21.3265 -14.5193 -14.5192 -7.0403 -7.0403 -4.8469 -4.8384 -4.5363 -4.5268 -4.4680 -4.4671 -1.1220 -1.1217 -0.9739 -0.9739 4.0837 4.0839 4.2015 4.2030 5.7439 5.7482 8.2874 8.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0258 0.2025 ( 2367 PWs) bands (ev): -21.3207 -21.3207 -14.5244 -14.5244 -6.7585 -6.7584 -5.1936 -5.1909 -4.6645 -4.6643 -4.5230 -4.5210 -1.1259 -1.1259 -0.9713 -0.9708 4.2182 4.2188 4.5133 4.5133 6.2393 6.2409 8.3690 8.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0258 0.3740 ( 2379 PWs) bands (ev): -21.3114 -21.3114 -14.5102 -14.5101 -6.5333 -6.5332 -5.5377 -5.5367 -4.8304 -4.8295 -4.5494 -4.5489 -1.2039 -1.1999 -0.8927 -0.8886 4.2750 4.2767 4.7522 4.7546 7.3009 7.3069 8.2379 8.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0258-0.4834 ( 2373 PWs) bands (ev): -21.3080 -21.3080 -14.4907 -14.4906 -6.7439 -6.7436 -5.4020 -5.3960 -4.8297 -4.8230 -4.5443 -4.5427 -1.2517 -1.2458 -0.8466 -0.8407 4.1859 4.1885 4.7029 4.7065 7.5211 7.5367 8.3338 8.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0258-0.3119 ( 2365 PWs) bands (ev): -21.3139 -21.3139 -14.4855 -14.4853 -7.0461 -7.0461 -5.0582 -5.0453 -4.6674 -4.6532 -4.5218 -4.5181 -1.1853 -1.1756 -0.9186 -0.9089 4.0957 4.1013 4.3746 4.3809 6.7606 6.7745 8.1922 8.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0258-0.1405 ( 2369 PWs) bands (ev): -21.3231 -21.3231 -14.4999 -14.4997 -7.1566 -7.1565 -4.7939 -4.7762 -4.5432 -4.5231 -4.4924 -4.4814 -1.0861 -1.0572 -1.0335 -1.0046 4.0325 4.0446 4.1182 4.1302 6.0306 6.0402 8.1279 8.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1945 0.0621 ( 2367 PWs) bands (ev): -21.3207 -21.3207 -14.5244 -14.5244 -6.7585 -6.7584 -5.1936 -5.1909 -4.6645 -4.6643 -4.5230 -4.5210 -1.1259 -1.1259 -0.9713 -0.9708 4.2182 4.2188 4.5133 4.5133 6.2393 6.2409 8.3690 8.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1945 0.2336 ( 2369 PWs) bands (ev): -21.3150 -21.3150 -14.5234 -14.5234 -6.5130 -6.5130 -5.4736 -5.4736 -4.7159 -4.7159 -4.6977 -4.6977 -1.0016 -1.0016 -0.9558 -0.9558 4.4607 4.4607 4.4853 4.4853 6.6435 6.6435 8.4175 8.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1945 0.4050 ( 2376 PWs) bands (ev): -21.3071 -21.3071 -14.4936 -14.4936 -6.6981 -6.6979 -5.3336 -5.3294 -4.9142 -4.9093 -4.6993 -4.6992 -1.0150 -1.0136 -0.8532 -0.8531 4.2792 4.2793 4.5662 4.5679 7.2452 7.2544 8.3579 8.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1945-0.4524 ( 2366 PWs) bands (ev): -21.3048 -21.3048 -14.4641 -14.4641 -7.0182 -7.0182 -5.1701 -5.1586 -4.7970 -4.7840 -4.6498 -4.6493 -1.0418 -1.0396 -0.8806 -0.8804 4.1458 4.1459 4.4235 4.4259 7.0562 7.0696 8.5789 8.5800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1945-0.2809 ( 2351 PWs) bands (ev): -21.3106 -21.3105 -14.4651 -14.4650 -7.1589 -7.1588 -4.9947 -4.9797 -4.6384 -4.6193 -4.6047 -4.6014 -1.0529 -1.0518 -1.0027 -1.0023 4.1875 4.1910 4.2146 4.2157 6.7080 6.7234 8.2584 8.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1945-0.1094 ( 2364 PWs) bands (ev): -21.3185 -21.3185 -14.4955 -14.4954 -7.0515 -7.0515 -4.9058 -4.8922 -4.6157 -4.6124 -4.5755 -4.5652 -1.1575 -1.1574 -0.9796 -0.9794 4.0715 4.0738 4.3853 4.3854 6.4105 6.4209 8.1006 8.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3632 0.0931 ( 2379 PWs) bands (ev): -21.3114 -21.3114 -14.5102 -14.5101 -6.5333 -6.5332 -5.5377 -5.5367 -4.8304 -4.8295 -4.5494 -4.5489 -1.2039 -1.1999 -0.8927 -0.8886 4.2750 4.2767 4.7522 4.7546 7.3009 7.3069 8.2379 8.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3632 0.2646 ( 2376 PWs) bands (ev): -21.3071 -21.3071 -14.4936 -14.4936 -6.6981 -6.6979 -5.3336 -5.3294 -4.9142 -4.9093 -4.6993 -4.6992 -1.0150 -1.0136 -0.8532 -0.8531 4.2792 4.2793 4.5662 4.5679 7.2452 7.2544 8.3579 8.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3632 0.4361 ( 2380 PWs) bands (ev): -21.3005 -21.3005 -14.4529 -14.4529 -6.9942 -6.9941 -5.1096 -5.1093 -4.9678 -4.9620 -4.7507 -4.7440 -0.9231 -0.9220 -0.8748 -0.8747 4.1947 4.1964 4.4529 4.4529 6.8905 6.8976 8.7528 8.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3632-0.4214 ( 2363 PWs) bands (ev): -21.2982 -21.2982 -14.4287 -14.4286 -7.1407 -7.1407 -5.1952 -5.1895 -4.7983 -4.7894 -4.6841 -4.6758 -1.0336 -1.0244 -0.9293 -0.9200 4.1975 4.2004 4.4376 4.4403 6.7115 6.7198 8.6367 8.6389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3632-0.2499 ( 2359 PWs) bands (ev): -21.3025 -21.3025 -14.4460 -14.4458 -7.0576 -7.0575 -5.1029 -5.0893 -4.8193 -4.8050 -4.6777 -4.6734 -1.2001 -1.1908 -0.9689 -0.9595 4.2878 4.2931 4.5467 4.5520 6.9091 6.9202 8.4160 8.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3632-0.0784 ( 2363 PWs) bands (ev): -21.3091 -21.3091 -14.4868 -14.4866 -6.7803 -6.7800 -5.2876 -5.2816 -4.7674 -4.7622 -4.6340 -4.6300 -1.2830 -1.2758 -0.9500 -0.9425 4.2871 4.2909 4.7355 4.7399 7.3129 7.3249 8.0842 8.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4801-0.0621 ( 2373 PWs) bands (ev): -21.3080 -21.3080 -14.4907 -14.4906 -6.7439 -6.7436 -5.4020 -5.3960 -4.8297 -4.8230 -4.5443 -4.5427 -1.2517 -1.2458 -0.8466 -0.8407 4.1859 4.1885 4.7029 4.7065 7.5211 7.5367 8.3338 8.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4801 0.1094 ( 2366 PWs) bands (ev): -21.3048 -21.3048 -14.4641 -14.4641 -7.0182 -7.0182 -5.1701 -5.1586 -4.7970 -4.7840 -4.6498 -4.6493 -1.0418 -1.0396 -0.8806 -0.8804 4.1458 4.1459 4.4235 4.4259 7.0562 7.0696 8.5789 8.5801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4801 0.2809 ( 2363 PWs) bands (ev): -21.2982 -21.2982 -14.4287 -14.4286 -7.1407 -7.1407 -5.1952 -5.1895 -4.7983 -4.7894 -4.6841 -4.6758 -1.0336 -1.0244 -0.9293 -0.9200 4.1975 4.2004 4.4376 4.4403 6.7115 6.7198 8.6367 8.6389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4801-0.5765 ( 2364 PWs) bands (ev): -21.2947 -21.2947 -14.4202 -14.4201 -7.0488 -7.0487 -5.2445 -5.2445 -4.9087 -4.9084 -4.6930 -4.6922 -1.1284 -1.1269 -1.0177 -1.0175 4.3387 4.3396 4.6659 4.6659 6.7982 6.8017 8.4601 8.4617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4801-0.4050 ( 2369 PWs) bands (ev): -21.2978 -21.2978 -14.4473 -14.4472 -6.7877 -6.7876 -5.2976 -5.2904 -5.0470 -5.0398 -4.6875 -4.6859 -1.2515 -1.2413 -1.0482 -1.0379 4.4833 4.4866 4.8656 4.8694 7.2805 7.2855 8.4537 8.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4801-0.2336 ( 2360 PWs) bands (ev): -21.3045 -21.3045 -14.4824 -14.4823 -6.5752 -6.5750 -5.5597 -5.5577 -4.8362 -4.8345 -4.6481 -4.6463 -1.3412 -1.3330 -0.9342 -0.9255 4.3893 4.3934 4.9094 4.9146 7.9425 7.9477 8.1422 8.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3115-0.0310 ( 2365 PWs) bands (ev): -21.3139 -21.3139 -14.4855 -14.4853 -7.0461 -7.0461 -5.0582 -5.0453 -4.6674 -4.6532 -4.5218 -4.5181 -1.1853 -1.1756 -0.9186 -0.9089 4.0957 4.1013 4.3746 4.3809 6.7606 6.7745 8.1922 8.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3115 0.1405 ( 2351 PWs) bands (ev): -21.3106 -21.3105 -14.4651 -14.4650 -7.1589 -7.1588 -4.9947 -4.9797 -4.6384 -4.6193 -4.6047 -4.6014 -1.0529 -1.0518 -1.0027 -1.0023 4.1875 4.1910 4.2146 4.2157 6.7080 6.7234 8.2584 8.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3115 0.3119 ( 2359 PWs) bands (ev): -21.3025 -21.3025 -14.4460 -14.4458 -7.0576 -7.0575 -5.1029 -5.0893 -4.8193 -4.8050 -4.6777 -4.6734 -1.2001 -1.1908 -0.9689 -0.9595 4.2878 4.2931 4.5467 4.5520 6.9091 6.9202 8.4160 8.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3115-0.5455 ( 2369 PWs) bands (ev): -21.2978 -21.2978 -14.4473 -14.4472 -6.7877 -6.7876 -5.2976 -5.2904 -5.0470 -5.0398 -4.6875 -4.6859 -1.2515 -1.2413 -1.0482 -1.0379 4.4833 4.4866 4.8656 4.8694 7.2805 7.2855 8.4537 8.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3115-0.3740 ( 2360 PWs) bands (ev): -21.3011 -21.3011 -14.4678 -14.4677 -6.5970 -6.5967 -5.4663 -5.4639 -4.9911 -4.9911 -4.6774 -4.6770 -1.2531 -1.2529 -1.0655 -1.0636 4.5201 4.5206 4.9488 4.9488 7.7209 7.7236 8.2262 8.2343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3115-0.2025 ( 2363 PWs) bands (ev): -21.3091 -21.3091 -14.4868 -14.4866 -6.7803 -6.7800 -5.2876 -5.2816 -4.7674 -4.7622 -4.6340 -4.6300 -1.2830 -1.2758 -0.9500 -0.9425 4.2871 4.2909 4.7355 4.7399 7.3129 7.3249 8.0842 8.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1428 0.0000 ( 2369 PWs) bands (ev): -21.3231 -21.3231 -14.4999 -14.4997 -7.1566 -7.1565 -4.7939 -4.7762 -4.5432 -4.5231 -4.4924 -4.4814 -1.0861 -1.0572 -1.0335 -1.0046 4.0325 4.0446 4.1182 4.1302 6.0306 6.0402 8.1279 8.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1428 0.1715 ( 2364 PWs) bands (ev): -21.3185 -21.3185 -14.4955 -14.4954 -7.0515 -7.0515 -4.9058 -4.8922 -4.6157 -4.6124 -4.5755 -4.5652 -1.1575 -1.1574 -0.9796 -0.9794 4.0715 4.0738 4.3853 4.3854 6.4105 6.4209 8.1006 8.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1428 0.3430 ( 2363 PWs) bands (ev): -21.3091 -21.3091 -14.4868 -14.4866 -6.7803 -6.7800 -5.2876 -5.2816 -4.7674 -4.7622 -4.6340 -4.6300 -1.2830 -1.2758 -0.9500 -0.9425 4.2871 4.2909 4.7355 4.7399 7.3129 7.3249 8.0842 8.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1428-0.5145 ( 2360 PWs) bands (ev): -21.3045 -21.3045 -14.4824 -14.4823 -6.5752 -6.5750 -5.5597 -5.5577 -4.8362 -4.8345 -4.6481 -4.6463 -1.3412 -1.3330 -0.9342 -0.9255 4.3893 4.3934 4.9094 4.9146 7.9425 7.9477 8.1422 8.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1428-0.3430 ( 2363 PWs) bands (ev): -21.3091 -21.3091 -14.4868 -14.4866 -6.7803 -6.7800 -5.2876 -5.2816 -4.7674 -4.7622 -4.6340 -4.6300 -1.2830 -1.2758 -0.9500 -0.9425 4.2871 4.2909 4.7355 4.7399 7.3129 7.3249 8.0842 8.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1428-0.1715 ( 2364 PWs) bands (ev): -21.3185 -21.3185 -14.4955 -14.4954 -7.0515 -7.0515 -4.9058 -4.8922 -4.6157 -4.6124 -4.5755 -4.5652 -1.1575 -1.1574 -0.9796 -0.9794 4.0715 4.0738 4.3853 4.3854 6.4105 6.4209 8.1006 8.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0517 0.0621 ( 2375 PWs) bands (ev): -21.3164 -21.3164 -14.5138 -14.5137 -6.7590 -6.7587 -5.3208 -5.3160 -4.6687 -4.6640 -4.4834 -4.4832 -1.2872 -1.2870 -0.8639 -0.8639 4.1430 4.1430 4.5848 4.5857 6.9125 6.9174 8.2841 8.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0517 0.2336 ( 2379 PWs) bands (ev): -21.3114 -21.3114 -14.5102 -14.5101 -6.5333 -6.5332 -5.5377 -5.5367 -4.8304 -4.8295 -4.5494 -4.5489 -1.2039 -1.1999 -0.8927 -0.8886 4.2750 4.2767 4.7522 4.7546 7.3009 7.3069 8.2379 8.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0517 0.4050 ( 2373 PWs) bands (ev): -21.3039 -21.3039 -14.4783 -14.4782 -6.7262 -6.7260 -5.3028 -5.3016 -5.0926 -5.0925 -4.5774 -4.5750 -1.0374 -1.0368 -0.9568 -0.9554 4.2646 4.2657 4.7411 4.7411 7.3251 7.3355 8.4204 8.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0517-0.4524 ( 2359 PWs) bands (ev): -21.3014 -21.3014 -14.4494 -14.4493 -7.0261 -7.0260 -5.2248 -5.2167 -4.9147 -4.9059 -4.5670 -4.5630 -1.0562 -1.0415 -0.9132 -0.8985 4.1476 4.1506 4.5739 4.5773 6.8485 6.8565 8.4577 8.4620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0517-0.2809 ( 2353 PWs) bands (ev): -21.3064 -21.3064 -14.4530 -14.4529 -7.1545 -7.1544 -5.1127 -5.1013 -4.7263 -4.7144 -4.5428 -4.5386 -1.0658 -1.0299 -0.9717 -0.9356 4.1252 4.1333 4.3619 4.3704 6.6450 6.6568 8.3602 8.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0517-0.1094 ( 2365 PWs) bands (ev): -21.3139 -21.3139 -14.4855 -14.4853 -7.0461 -7.0461 -5.0582 -5.0453 -4.6674 -4.6532 -4.5218 -4.5181 -1.1853 -1.1756 -0.9186 -0.9089 4.0957 4.1013 4.3746 4.3809 6.7606 6.7745 8.1922 8.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2203 0.0931 ( 2379 PWs) bands (ev): -21.3114 -21.3114 -14.5102 -14.5101 -6.5333 -6.5332 -5.5377 -5.5367 -4.8304 -4.8295 -4.5494 -4.5489 -1.2039 -1.1999 -0.8927 -0.8886 4.2750 4.2767 4.7522 4.7546 7.3009 7.3069 8.2379 8.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2203 0.2646 ( 2376 PWs) bands (ev): -21.3071 -21.3071 -14.4936 -14.4936 -6.6981 -6.6979 -5.3336 -5.3294 -4.9142 -4.9093 -4.6993 -4.6992 -1.0150 -1.0136 -0.8532 -0.8531 4.2792 4.2793 4.5662 4.5679 7.2452 7.2544 8.3579 8.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2203 0.4361 ( 2380 PWs) bands (ev): -21.3005 -21.3005 -14.4529 -14.4529 -6.9942 -6.9941 -5.1096 -5.1093 -4.9678 -4.9620 -4.7507 -4.7440 -0.9231 -0.9220 -0.8748 -0.8747 4.1947 4.1964 4.4529 4.4529 6.8905 6.8976 8.7528 8.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2203-0.4214 ( 2363 PWs) bands (ev): -21.2982 -21.2982 -14.4287 -14.4286 -7.1407 -7.1407 -5.1952 -5.1895 -4.7983 -4.7894 -4.6841 -4.6758 -1.0336 -1.0244 -0.9293 -0.9200 4.1975 4.2004 4.4376 4.4403 6.7115 6.7198 8.6367 8.6389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2203-0.2499 ( 2359 PWs) bands (ev): -21.3025 -21.3025 -14.4460 -14.4458 -7.0576 -7.0575 -5.1029 -5.0893 -4.8193 -4.8050 -4.6777 -4.6734 -1.2001 -1.1908 -0.9689 -0.9595 4.2878 4.2931 4.5467 4.5520 6.9091 6.9202 8.4160 8.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2203-0.0784 ( 2363 PWs) bands (ev): -21.3091 -21.3091 -14.4868 -14.4866 -6.7803 -6.7800 -5.2876 -5.2816 -4.7674 -4.7622 -4.6340 -4.6300 -1.2830 -1.2758 -0.9500 -0.9425 4.2871 4.2909 4.7355 4.7399 7.3129 7.3249 8.0842 8.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3890 0.1241 ( 2373 PWs) bands (ev): -21.3039 -21.3039 -14.4783 -14.4782 -6.7262 -6.7260 -5.3028 -5.3016 -5.0926 -5.0925 -4.5774 -4.5750 -1.0374 -1.0368 -0.9568 -0.9554 4.2646 4.2657 4.7411 4.7411 7.3251 7.3355 8.4204 8.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3890 0.2956 ( 2380 PWs) bands (ev): -21.3005 -21.3005 -14.4529 -14.4529 -6.9942 -6.9941 -5.1096 -5.1093 -4.9678 -4.9620 -4.7507 -4.7440 -0.9231 -0.9220 -0.8748 -0.8747 4.1947 4.1964 4.4529 4.4529 6.8905 6.8976 8.7528 8.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3890 0.4671 ( 2381 PWs) bands (ev): -21.2942 -21.2942 -14.4165 -14.4165 -7.1323 -7.1323 -5.0361 -5.0361 -5.0169 -5.0169 -4.7617 -4.7617 -1.0024 -1.0024 -0.9577 -0.9577 4.3669 4.3669 4.3862 4.3862 6.5787 6.5787 9.6098 9.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3890-0.3903 ( 2359 PWs) bands (ev): -21.2914 -21.2914 -14.4057 -14.4056 -7.0641 -7.0641 -5.1273 -5.1215 -4.9210 -4.9200 -4.8567 -4.8522 -1.2198 -1.2197 -1.0839 -1.0838 4.5636 4.5651 4.5942 4.5945 6.7514 6.7555 9.3428 9.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3890-0.2189 ( 2353 PWs) bands (ev): -21.2948 -21.2948 -14.4317 -14.4315 -6.8199 -6.8198 -5.2190 -5.2104 -4.9357 -4.9276 -4.8977 -4.8970 -1.3502 -1.3501 -1.1183 -1.1174 4.6497 4.6507 4.8748 4.8749 7.2859 7.2918 8.6849 8.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3890-0.0474 ( 2360 PWs) bands (ev): -21.3011 -21.3011 -14.4678 -14.4677 -6.5970 -6.5967 -5.4663 -5.4639 -4.9911 -4.9911 -4.6774 -4.6770 -1.2531 -1.2529 -1.0655 -1.0636 4.5201 4.5206 4.9488 4.9488 7.7209 7.7236 8.2262 8.2343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4543-0.0310 ( 2359 PWs) bands (ev): -21.3014 -21.3014 -14.4494 -14.4493 -7.0261 -7.0260 -5.2248 -5.2167 -4.9147 -4.9059 -4.5670 -4.5630 -1.0562 -1.0415 -0.9132 -0.8985 4.1476 4.1506 4.5739 4.5773 6.8485 6.8565 8.4577 8.4620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4543 0.1405 ( 2363 PWs) bands (ev): -21.2982 -21.2982 -14.4287 -14.4286 -7.1407 -7.1407 -5.1952 -5.1895 -4.7983 -4.7894 -4.6841 -4.6758 -1.0336 -1.0244 -0.9293 -0.9200 4.1975 4.2004 4.4376 4.4403 6.7115 6.7198 8.6367 8.6389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4543 0.3119 ( 2359 PWs) bands (ev): -21.2914 -21.2914 -14.4057 -14.4056 -7.0641 -7.0641 -5.1273 -5.1215 -4.9210 -4.9200 -4.8567 -4.8522 -1.2198 -1.2197 -1.0839 -1.0838 4.5636 4.5651 4.5942 4.5945 6.7514 6.7555 9.3427 9.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4543-0.5455 ( 2358 PWs) bands (ev): -21.2877 -21.2877 -14.4035 -14.4035 -6.8375 -6.8375 -5.1610 -5.1597 -5.1076 -5.1076 -4.9299 -4.9296 -1.3462 -1.3448 -1.2874 -1.2872 4.8257 4.8261 4.9225 4.9225 7.0567 7.0586 9.0041 9.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4543-0.3740 ( 2354 PWs) bands (ev): -21.2910 -21.2910 -14.4245 -14.4244 -6.6605 -6.6602 -5.3920 -5.3895 -5.0014 -4.9994 -4.9172 -4.9153 -1.3804 -1.3734 -1.2450 -1.2378 4.8306 4.8337 5.0319 5.0352 7.4008 7.4029 8.7320 8.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4543-0.2025 ( 2369 PWs) bands (ev): -21.2978 -21.2978 -14.4473 -14.4472 -6.7877 -6.7876 -5.2976 -5.2904 -5.0470 -5.0398 -4.6875 -4.6859 -1.2515 -1.2413 -1.0482 -1.0379 4.4833 4.4866 4.8656 4.8694 7.2805 7.2855 8.4537 8.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2856-0.0000 ( 2353 PWs) bands (ev): -21.3064 -21.3064 -14.4530 -14.4529 -7.1545 -7.1544 -5.1127 -5.1013 -4.7263 -4.7144 -4.5428 -4.5386 -1.0658 -1.0299 -0.9717 -0.9356 4.1252 4.1333 4.3619 4.3704 6.6450 6.6568 8.3602 8.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2856 0.1715 ( 2359 PWs) bands (ev): -21.3025 -21.3025 -14.4460 -14.4458 -7.0576 -7.0575 -5.1029 -5.0893 -4.8193 -4.8050 -4.6777 -4.6734 -1.2001 -1.1908 -0.9689 -0.9595 4.2878 4.2931 4.5467 4.5520 6.9091 6.9202 8.4160 8.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2856 0.3430 ( 2353 PWs) bands (ev): -21.2948 -21.2948 -14.4317 -14.4315 -6.8199 -6.8198 -5.2190 -5.2104 -4.9357 -4.9276 -4.8977 -4.8970 -1.3502 -1.3501 -1.1183 -1.1174 4.6497 4.6507 4.8748 4.8749 7.2859 7.2918 8.6848 8.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2856-0.5145 ( 2354 PWs) bands (ev): -21.2910 -21.2910 -14.4245 -14.4244 -6.6605 -6.6602 -5.3920 -5.3895 -5.0014 -4.9994 -4.9172 -4.9153 -1.3804 -1.3734 -1.2450 -1.2378 4.8306 4.8337 5.0319 5.0352 7.4008 7.4029 8.7320 8.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2856-0.3430 ( 2353 PWs) bands (ev): -21.2948 -21.2948 -14.4317 -14.4315 -6.8199 -6.8198 -5.2190 -5.2104 -4.9357 -4.9276 -4.8977 -4.8970 -1.3502 -1.3501 -1.1183 -1.1174 4.6497 4.6507 4.8748 4.8749 7.2859 7.2918 8.6849 8.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2856-0.1715 ( 2359 PWs) bands (ev): -21.3025 -21.3025 -14.4460 -14.4458 -7.0576 -7.0575 -5.1029 -5.0893 -4.8193 -4.8050 -4.6777 -4.6734 -1.2001 -1.1908 -0.9689 -0.9595 4.2878 4.2931 4.5467 4.5520 6.9091 6.9202 8.4160 8.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1170 0.0310 ( 2365 PWs) bands (ev): -21.3139 -21.3139 -14.4855 -14.4853 -7.0461 -7.0461 -5.0582 -5.0453 -4.6674 -4.6532 -4.5218 -4.5181 -1.1853 -1.1756 -0.9186 -0.9089 4.0957 4.1013 4.3746 4.3809 6.7606 6.7745 8.1922 8.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1170 0.2025 ( 2363 PWs) bands (ev): -21.3091 -21.3091 -14.4868 -14.4866 -6.7803 -6.7800 -5.2876 -5.2816 -4.7674 -4.7622 -4.6340 -4.6300 -1.2830 -1.2758 -0.9500 -0.9425 4.2871 4.2909 4.7355 4.7399 7.3129 7.3249 8.0842 8.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1170 0.3740 ( 2360 PWs) bands (ev): -21.3011 -21.3011 -14.4678 -14.4677 -6.5970 -6.5967 -5.4663 -5.4639 -4.9911 -4.9911 -4.6774 -4.6770 -1.2531 -1.2529 -1.0655 -1.0636 4.5201 4.5206 4.9488 4.9488 7.7209 7.7236 8.2262 8.2343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1170-0.4834 ( 2369 PWs) bands (ev): -21.2978 -21.2978 -14.4473 -14.4472 -6.7877 -6.7876 -5.2976 -5.2904 -5.0470 -5.0398 -4.6875 -4.6859 -1.2515 -1.2413 -1.0482 -1.0379 4.4833 4.4866 4.8656 4.8694 7.2805 7.2855 8.4537 8.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1170-0.3119 ( 2359 PWs) bands (ev): -21.3025 -21.3025 -14.4460 -14.4458 -7.0576 -7.0575 -5.1029 -5.0893 -4.8193 -4.8050 -4.6777 -4.6734 -1.2001 -1.1908 -0.9689 -0.9595 4.2878 4.2931 4.5467 4.5520 6.9091 6.9202 8.4160 8.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1170-0.1405 ( 2351 PWs) bands (ev): -21.3106 -21.3105 -14.4651 -14.4650 -7.1589 -7.1588 -4.9947 -4.9797 -4.6384 -4.6193 -4.6047 -4.6014 -1.0529 -1.0518 -1.0027 -1.0023 4.1875 4.1910 4.2146 4.2157 6.7080 6.7234 8.2584 8.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0775-0.0931 ( 2388 PWs) bands (ev): -21.3113 -21.3113 -14.5110 -14.5110 -6.5322 -6.5322 -5.6337 -5.6337 -4.7326 -4.7326 -4.4906 -4.4906 -1.3680 -1.3680 -0.8066 -0.8066 4.1711 4.1711 4.7966 4.7966 7.8537 7.8537 8.2768 8.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0775 0.0784 ( 2373 PWs) bands (ev): -21.3080 -21.3080 -14.4907 -14.4906 -6.7439 -6.7436 -5.4020 -5.3960 -4.8297 -4.8230 -4.5443 -4.5427 -1.2517 -1.2458 -0.8466 -0.8407 4.1859 4.1885 4.7029 4.7065 7.5211 7.5367 8.3338 8.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0775 0.2499 ( 2359 PWs) bands (ev): -21.3014 -21.3014 -14.4494 -14.4493 -7.0261 -7.0260 -5.2248 -5.2167 -4.9147 -4.9059 -4.5670 -4.5630 -1.0562 -1.0415 -0.9132 -0.8985 4.1476 4.1506 4.5739 4.5773 6.8485 6.8565 8.4577 8.4620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0775-0.6076 ( 2360 PWs) bands (ev): -21.2981 -21.2981 -14.4283 -14.4283 -7.1370 -7.1370 -5.3069 -5.3069 -4.8021 -4.8021 -4.5660 -4.5660 -1.0121 -1.0121 -0.8825 -0.8825 4.0880 4.0880 4.5411 4.5411 6.5859 6.5859 8.3624 8.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0911-0.0621 ( 2373 PWs) bands (ev): -21.3080 -21.3080 -14.4907 -14.4906 -6.7439 -6.7436 -5.4020 -5.3960 -4.8297 -4.8230 -4.5443 -4.5427 -1.2517 -1.2458 -0.8466 -0.8407 4.1859 4.1885 4.7029 4.7065 7.5211 7.5367 8.3338 8.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0911 0.1094 ( 2366 PWs) bands (ev): -21.3048 -21.3048 -14.4641 -14.4641 -7.0182 -7.0182 -5.1701 -5.1586 -4.7970 -4.7840 -4.6498 -4.6493 -1.0418 -1.0396 -0.8806 -0.8804 4.1458 4.1459 4.4235 4.4259 7.0562 7.0696 8.5789 8.5801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0911 0.2809 ( 2363 PWs) bands (ev): -21.2982 -21.2982 -14.4287 -14.4286 -7.1407 -7.1407 -5.1952 -5.1895 -4.7983 -4.7894 -4.6841 -4.6758 -1.0336 -1.0244 -0.9293 -0.9200 4.1975 4.2004 4.4376 4.4403 6.7115 6.7198 8.6367 8.6389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0911-0.5765 ( 2364 PWs) bands (ev): -21.2947 -21.2947 -14.4202 -14.4201 -7.0488 -7.0487 -5.2445 -5.2445 -4.9087 -4.9084 -4.6930 -4.6922 -1.1284 -1.1269 -1.0177 -1.0175 4.3387 4.3396 4.6659 4.6659 6.7982 6.8017 8.4601 8.4617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0911-0.4050 ( 2369 PWs) bands (ev): -21.2978 -21.2978 -14.4473 -14.4472 -6.7877 -6.7876 -5.2976 -5.2904 -5.0470 -5.0398 -4.6875 -4.6859 -1.2515 -1.2413 -1.0482 -1.0379 4.4833 4.4866 4.8656 4.8694 7.2805 7.2855 8.4537 8.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0911-0.2336 ( 2360 PWs) bands (ev): -21.3045 -21.3045 -14.4824 -14.4823 -6.5752 -6.5750 -5.5597 -5.5577 -4.8362 -4.8345 -4.6481 -4.6463 -1.3412 -1.3330 -0.9342 -0.9255 4.3893 4.3934 4.9094 4.9146 7.9425 7.9477 8.1422 8.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2598-0.0310 ( 2359 PWs) bands (ev): -21.3014 -21.3014 -14.4494 -14.4493 -7.0261 -7.0260 -5.2248 -5.2167 -4.9147 -4.9059 -4.5670 -4.5630 -1.0562 -1.0415 -0.9132 -0.8985 4.1476 4.1506 4.5739 4.5773 6.8485 6.8565 8.4577 8.4620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2598 0.1405 ( 2363 PWs) bands (ev): -21.2982 -21.2982 -14.4287 -14.4286 -7.1407 -7.1407 -5.1952 -5.1895 -4.7983 -4.7894 -4.6841 -4.6758 -1.0336 -1.0244 -0.9293 -0.9200 4.1975 4.2004 4.4376 4.4403 6.7115 6.7198 8.6367 8.6389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2598 0.3119 ( 2359 PWs) bands (ev): -21.2914 -21.2914 -14.4057 -14.4056 -7.0641 -7.0641 -5.1273 -5.1215 -4.9210 -4.9200 -4.8567 -4.8522 -1.2198 -1.2197 -1.0839 -1.0838 4.5636 4.5651 4.5942 4.5945 6.7514 6.7555 9.3428 9.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2598-0.5455 ( 2358 PWs) bands (ev): -21.2877 -21.2877 -14.4035 -14.4035 -6.8375 -6.8375 -5.1610 -5.1597 -5.1076 -5.1076 -4.9299 -4.9296 -1.3462 -1.3448 -1.2874 -1.2872 4.8257 4.8261 4.9225 4.9225 7.0567 7.0586 9.0040 9.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2598-0.3740 ( 2354 PWs) bands (ev): -21.2910 -21.2910 -14.4245 -14.4244 -6.6605 -6.6602 -5.3920 -5.3895 -5.0014 -4.9994 -4.9172 -4.9153 -1.3804 -1.3734 -1.2450 -1.2378 4.8306 4.8337 5.0319 5.0352 7.4008 7.4029 8.7320 8.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2598-0.2025 ( 2369 PWs) bands (ev): -21.2978 -21.2978 -14.4473 -14.4472 -6.7877 -6.7876 -5.2976 -5.2904 -5.0470 -5.0398 -4.6875 -4.6859 -1.2515 -1.2413 -1.0482 -1.0379 4.4833 4.4866 4.8656 4.8694 7.2805 7.2855 8.4537 8.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5835-0.1862 ( 2360 PWs) bands (ev): -21.2981 -21.2981 -14.4283 -14.4283 -7.1370 -7.1370 -5.3069 -5.3069 -4.8021 -4.8021 -4.5660 -4.5660 -1.0121 -1.0121 -0.8825 -0.8825 4.0880 4.0880 4.5411 4.5411 6.5859 6.5859 8.3624 8.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5835-0.0147 ( 2364 PWs) bands (ev): -21.2947 -21.2947 -14.4202 -14.4201 -7.0488 -7.0487 -5.2445 -5.2445 -4.9087 -4.9084 -4.6930 -4.6922 -1.1284 -1.1269 -1.0177 -1.0175 4.3387 4.3396 4.6659 4.6659 6.7982 6.8017 8.4601 8.4617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5835 0.1568 ( 2358 PWs) bands (ev): -21.2877 -21.2877 -14.4035 -14.4035 -6.8375 -6.8375 -5.1610 -5.1597 -5.1076 -5.1076 -4.9299 -4.9296 -1.3462 -1.3448 -1.2874 -1.2872 4.8257 4.8261 4.9225 4.9225 7.0567 7.0586 9.0040 9.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5835-0.7007 ( 2342 PWs) bands (ev): -21.2842 -21.2842 -14.3951 -14.3951 -6.7023 -6.7023 -5.3211 -5.3211 -5.0436 -5.0436 -5.0261 -5.0261 -1.4573 -1.4573 -1.4157 -1.4157 5.0420 5.0420 5.0662 5.0662 7.1622 7.1622 9.3753 9.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8931 ev ! total energy = -65.72828676 Ry Harris-Foulkes estimate = -65.72828676 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.44313334 Ry hartree contribution = 23.60724009 Ry xc contribution = -16.92216997 Ry ewald contribution = -35.97022355 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CSO.save init_run : 4.63s CPU 27.76s WALL ( 1 calls) electrons : 73.59s CPU 77.89s WALL ( 1 calls) Called by init_run: wfcinit : 2.39s CPU 6.01s WALL ( 1 calls) potinit : 0.48s CPU 2.67s WALL ( 1 calls) Called by electrons: c_bands : 61.96s CPU 63.09s WALL ( 11 calls) sum_band : 9.81s CPU 10.69s WALL ( 11 calls) v_of_rho : 0.17s CPU 1.36s WALL ( 12 calls) v_h : 0.01s CPU 0.08s WALL ( 12 calls) v_xc : 0.16s CPU 0.71s WALL ( 12 calls) newd : 1.18s CPU 1.55s WALL ( 12 calls) mix_rho : 0.40s CPU 1.80s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.31s WALL ( 2576 calls) cegterg : 58.97s CPU 59.18s WALL ( 1232 calls) Called by sum_band: sum_band:bec : 0.41s CPU 0.84s WALL ( 1232 calls) addusdens : 0.44s CPU 0.46s WALL ( 11 calls) Called by *egterg: h_psi : 37.27s CPU 39.74s WALL ( 4429 calls) s_psi : 2.29s CPU 2.61s WALL ( 4429 calls) g_psi : 0.05s CPU 0.08s WALL ( 3085 calls) cdiaghg : 10.60s CPU 11.28s WALL ( 4317 calls) cegterg:over : 4.00s CPU 3.17s WALL ( 3085 calls) cegterg:upda : 0.28s CPU 0.55s WALL ( 3085 calls) cegterg:last : 0.07s CPU 0.26s WALL ( 1232 calls) Called by h_psi: h_psi:vloc : 32.01s CPU 33.56s WALL ( 4429 calls) h_psi:vnl : 5.23s CPU 6.10s WALL ( 4429 calls) add_vuspsi : 0.79s CPU 1.95s WALL ( 4429 calls) General routines calbec : 6.01s CPU 5.28s WALL ( 5661 calls) fft : 0.88s CPU 2.85s WALL ( 356 calls) ffts : 0.13s CPU 0.17s WALL ( 92 calls) fftw : 36.81s CPU 38.35s WALL ( 362016 calls) interpolate : 0.28s CPU 0.34s WALL ( 92 calls) Parallel routines fft_scatter : 26.02s CPU 27.61s WALL ( 362464 calls) PWSCF : 1m29.55s CPU 2m45.36s WALL This run was terminated on: 14:25:14 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=