Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:53:14 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 18 5 894 894 140 Max 19 19 6 904 904 148 Sum 1331 1331 395 64727 64727 10369 bravais-lattice index = 14 lattice parameter (alat) = 7.9224 a.u. unit-cell volume = 669.0906 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.922425 celldm(2)= 1.000000 celldm(3)= 1.767498 celldm(4)= 0.358386 celldm(5)= 0.358386 celldm(6)= 0.552763 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.552763 0.833339 0.000000 ) a(3) = ( 0.633446 0.339959 1.614690 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.663311 -0.252648 ) b(2) = ( 0.000000 1.199993 -0.252648 ) b(3) = ( 0.000000 0.000000 0.619314 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Cr 14.00 51.99610 Cr( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1548285), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3096570), wk = 0.0039062 k( 4) = ( 0.0000000 0.1499991 -0.0315810), wk = 0.0078125 k( 5) = ( 0.0000000 0.1499991 0.1232475), wk = 0.0078125 k( 6) = ( 0.0000000 0.1499991 -0.3412380), wk = 0.0078125 k( 7) = ( 0.0000000 0.1499991 -0.1864095), wk = 0.0078125 k( 8) = ( 0.0000000 0.2999981 -0.0631620), wk = 0.0078125 k( 9) = ( 0.0000000 0.2999981 0.0916666), wk = 0.0078125 k( 10) = ( 0.0000000 0.2999981 -0.3728190), wk = 0.0078125 k( 11) = ( 0.0000000 0.2999981 -0.2179905), wk = 0.0078125 k( 12) = ( 0.0000000 0.4499972 -0.0947429), wk = 0.0078125 k( 13) = ( 0.0000000 0.4499972 0.0600856), wk = 0.0078125 k( 14) = ( 0.0000000 0.4499972 -0.4044000), wk = 0.0078125 k( 15) = ( 0.0000000 0.4499972 -0.2495714), wk = 0.0078125 k( 16) = ( 0.0000000 -0.5999963 0.1263239), wk = 0.0039062 k( 17) = ( 0.0000000 -0.5999963 0.2811524), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5999963 -0.1833331), wk = 0.0039062 k( 19) = ( 0.1250000 -0.0829139 -0.0315810), wk = 0.0078125 k( 20) = ( 0.1250000 -0.0829139 0.1232475), wk = 0.0078125 k( 21) = ( 0.1250000 -0.0829139 -0.3412380), wk = 0.0078125 k( 22) = ( 0.1250000 -0.0829139 -0.1864095), wk = 0.0078125 k( 23) = ( 0.1250000 0.0670851 -0.0631620), wk = 0.0078125 k( 24) = ( 0.1250000 0.0670851 0.0916666), wk = 0.0078125 k( 25) = ( 0.1250000 0.0670851 -0.3728190), wk = 0.0078125 k( 26) = ( 0.1250000 0.0670851 -0.2179905), wk = 0.0078125 k( 27) = ( 0.1250000 0.2170842 -0.0947429), wk = 0.0078125 k( 28) = ( 0.1250000 0.2170842 0.0600856), wk = 0.0078125 k( 29) = ( 0.1250000 0.2170842 -0.4044000), wk = 0.0078125 k( 30) = ( 0.1250000 0.2170842 -0.2495714), wk = 0.0078125 k( 31) = ( 0.1250000 0.3670833 -0.1263239), wk = 0.0078125 k( 32) = ( 0.1250000 0.3670833 0.0285046), wk = 0.0078125 k( 33) = ( 0.1250000 0.3670833 -0.4359809), wk = 0.0078125 k( 34) = ( 0.1250000 0.3670833 -0.2811524), wk = 0.0078125 k( 35) = ( 0.1250000 -0.6829102 0.0947429), wk = 0.0078125 k( 36) = ( 0.1250000 -0.6829102 0.2495714), wk = 0.0078125 k( 37) = ( 0.1250000 -0.6829102 -0.2149141), wk = 0.0078125 k( 38) = ( 0.1250000 -0.6829102 -0.0600856), wk = 0.0078125 k( 39) = ( 0.1250000 -0.5329111 0.0631620), wk = 0.0078125 k( 40) = ( 0.1250000 -0.5329111 0.2179905), wk = 0.0078125 k( 41) = ( 0.1250000 -0.5329111 -0.2464951), wk = 0.0078125 k( 42) = ( 0.1250000 -0.5329111 -0.0916666), wk = 0.0078125 k( 43) = ( 0.1250000 -0.3829121 0.0315810), wk = 0.0078125 k( 44) = ( 0.1250000 -0.3829121 0.1864095), wk = 0.0078125 k( 45) = ( 0.1250000 -0.3829121 -0.2780761), wk = 0.0078125 k( 46) = ( 0.1250000 -0.3829121 -0.1232475), wk = 0.0078125 k( 47) = ( 0.1250000 -0.2329130 0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.2329130 0.1548285), wk = 0.0078125 k( 49) = ( 0.1250000 -0.2329130 -0.3096570), wk = 0.0078125 k( 50) = ( 0.1250000 -0.2329130 -0.1548285), wk = 0.0078125 k( 51) = ( 0.2500000 -0.1658279 -0.0631620), wk = 0.0078125 k( 52) = ( 0.2500000 -0.1658279 0.0916666), wk = 0.0078125 k( 53) = ( 0.2500000 -0.1658279 -0.3728190), wk = 0.0078125 k( 54) = ( 0.2500000 -0.1658279 -0.2179905), wk = 0.0078125 k( 55) = ( 0.2500000 -0.0158288 -0.0947429), wk = 0.0078125 k( 56) = ( 0.2500000 -0.0158288 0.0600856), wk = 0.0078125 k( 57) = ( 0.2500000 -0.0158288 -0.4044000), wk = 0.0078125 k( 58) = ( 0.2500000 -0.0158288 -0.2495714), wk = 0.0078125 k( 59) = ( 0.2500000 0.1341703 -0.1263239), wk = 0.0078125 k( 60) = ( 0.2500000 0.1341703 0.0285046), wk = 0.0078125 k( 61) = ( 0.2500000 0.1341703 -0.4359809), wk = 0.0078125 k( 62) = ( 0.2500000 0.1341703 -0.2811524), wk = 0.0078125 k( 63) = ( 0.2500000 0.2841693 -0.1579049), wk = 0.0078125 k( 64) = ( 0.2500000 0.2841693 -0.0030764), wk = 0.0078125 k( 65) = ( 0.2500000 0.2841693 -0.4675619), wk = 0.0078125 k( 66) = ( 0.2500000 0.2841693 -0.3127334), wk = 0.0078125 k( 67) = ( 0.2500000 -0.7658241 0.0631620), wk = 0.0078125 k( 68) = ( 0.2500000 -0.7658241 0.2179905), wk = 0.0078125 k( 69) = ( 0.2500000 -0.7658241 -0.2464951), wk = 0.0078125 k( 70) = ( 0.2500000 -0.7658241 -0.0916666), wk = 0.0078125 k( 71) = ( 0.2500000 -0.6158250 0.0315810), wk = 0.0078125 k( 72) = ( 0.2500000 -0.6158250 0.1864095), wk = 0.0078125 k( 73) = ( 0.2500000 -0.6158250 -0.2780761), wk = 0.0078125 k( 74) = ( 0.2500000 -0.6158250 -0.1232475), wk = 0.0078125 k( 75) = ( 0.2500000 -0.4658260 0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.4658260 0.1548285), wk = 0.0078125 k( 77) = ( 0.2500000 -0.4658260 -0.3096570), wk = 0.0078125 k( 78) = ( 0.2500000 -0.4658260 -0.1548285), wk = 0.0078125 k( 79) = ( 0.2500000 -0.3158269 -0.0315810), wk = 0.0078125 k( 80) = ( 0.2500000 -0.3158269 0.1232475), wk = 0.0078125 k( 81) = ( 0.2500000 -0.3158269 -0.3412380), wk = 0.0078125 k( 82) = ( 0.2500000 -0.3158269 -0.1864095), wk = 0.0078125 k( 83) = ( 0.3750000 -0.2487418 -0.0947429), wk = 0.0078125 k( 84) = ( 0.3750000 -0.2487418 0.0600856), wk = 0.0078125 k( 85) = ( 0.3750000 -0.2487418 -0.4044000), wk = 0.0078125 k( 86) = ( 0.3750000 -0.2487418 -0.2495714), wk = 0.0078125 k( 87) = ( 0.3750000 -0.0987427 -0.1263239), wk = 0.0078125 k( 88) = ( 0.3750000 -0.0987427 0.0285046), wk = 0.0078125 k( 89) = ( 0.3750000 -0.0987427 -0.4359809), wk = 0.0078125 k( 90) = ( 0.3750000 -0.0987427 -0.2811524), wk = 0.0078125 k( 91) = ( 0.3750000 0.0512564 -0.1579049), wk = 0.0078125 k( 92) = ( 0.3750000 0.0512564 -0.0030764), wk = 0.0078125 k( 93) = ( 0.3750000 0.0512564 -0.4675619), wk = 0.0078125 k( 94) = ( 0.3750000 0.0512564 -0.3127334), wk = 0.0078125 k( 95) = ( 0.3750000 0.2012554 -0.1894859), wk = 0.0078125 k( 96) = ( 0.3750000 0.2012554 -0.0346574), wk = 0.0078125 k( 97) = ( 0.3750000 0.2012554 -0.4991429), wk = 0.0078125 k( 98) = ( 0.3750000 0.2012554 -0.3443144), wk = 0.0078125 k( 99) = ( 0.3750000 -0.8487380 0.0315810), wk = 0.0078125 k( 100) = ( 0.3750000 -0.8487380 0.1864095), wk = 0.0078125 k( 101) = ( 0.3750000 -0.8487380 -0.2780761), wk = 0.0078125 k( 102) = ( 0.3750000 -0.8487380 -0.1232475), wk = 0.0078125 k( 103) = ( 0.3750000 -0.6987390 0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.6987390 0.1548285), wk = 0.0078125 k( 105) = ( 0.3750000 -0.6987390 -0.3096570), wk = 0.0078125 k( 106) = ( 0.3750000 -0.6987390 -0.1548285), wk = 0.0078125 k( 107) = ( 0.3750000 -0.5487399 -0.0315810), wk = 0.0078125 k( 108) = ( 0.3750000 -0.5487399 0.1232475), wk = 0.0078125 k( 109) = ( 0.3750000 -0.5487399 -0.3412380), wk = 0.0078125 k( 110) = ( 0.3750000 -0.5487399 -0.1864095), wk = 0.0078125 k( 111) = ( 0.3750000 -0.3987408 -0.0631620), wk = 0.0078125 k( 112) = ( 0.3750000 -0.3987408 0.0916666), wk = 0.0078125 k( 113) = ( 0.3750000 -0.3987408 -0.3728190), wk = 0.0078125 k( 114) = ( 0.3750000 -0.3987408 -0.2179905), wk = 0.0078125 k( 115) = ( -0.5000000 0.3316557 0.1263239), wk = 0.0039062 k( 116) = ( -0.5000000 0.3316557 0.2811524), wk = 0.0078125 k( 117) = ( -0.5000000 0.3316557 -0.1833331), wk = 0.0039062 k( 118) = ( -0.5000000 0.4816548 0.0947429), wk = 0.0078125 k( 119) = ( -0.5000000 0.4816548 0.2495714), wk = 0.0078125 k( 120) = ( -0.5000000 0.4816548 -0.2149141), wk = 0.0078125 k( 121) = ( -0.5000000 0.4816548 -0.0600856), wk = 0.0078125 k( 122) = ( -0.5000000 0.6316538 0.0631620), wk = 0.0078125 k( 123) = ( -0.5000000 0.6316538 0.2179905), wk = 0.0078125 k( 124) = ( -0.5000000 0.6316538 -0.2464951), wk = 0.0078125 k( 125) = ( -0.5000000 0.6316538 -0.0916666), wk = 0.0078125 k( 126) = ( -0.5000000 0.7816529 0.0315810), wk = 0.0078125 k( 127) = ( -0.5000000 0.7816529 0.1864095), wk = 0.0078125 k( 128) = ( -0.5000000 0.7816529 -0.2780761), wk = 0.0078125 k( 129) = ( -0.5000000 0.7816529 -0.1232475), wk = 0.0078125 k( 130) = ( -0.5000000 -0.2683406 0.2526478), wk = 0.0039062 k( 131) = ( -0.5000000 -0.2683406 0.4074763), wk = 0.0078125 k( 132) = ( -0.5000000 -0.2683406 -0.0570092), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0078125 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0078125 k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 k( 9) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0078125 k( 12) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125 k( 13) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0078125 k( 15) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0078125 k( 16) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0078125 k( 20) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0078125 k( 21) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0078125 k( 22) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0078125 k( 23) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0078125 k( 24) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 25) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0078125 k( 26) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0078125 k( 27) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0078125 k( 28) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0078125 k( 30) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0078125 k( 31) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0078125 k( 32) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 33) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0078125 k( 34) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0078125 k( 35) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0078125 k( 36) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 37) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125 k( 38) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0078125 k( 39) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0078125 k( 40) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0078125 k( 41) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0078125 k( 42) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0078125 k( 43) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0078125 k( 44) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 45) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0078125 k( 46) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0078125 k( 47) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0078125 k( 51) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 52) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 53) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 54) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0078125 k( 55) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 57) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0078125 k( 58) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0078125 k( 59) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0078125 k( 60) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 61) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 62) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0078125 k( 63) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0078125 k( 64) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0078125 k( 65) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0078125 k( 66) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0078125 k( 67) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0078125 k( 68) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 69) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0078125 k( 70) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0078125 k( 71) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0078125 k( 72) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 73) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0078125 k( 74) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0078125 k( 75) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 77) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0078125 k( 78) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0078125 k( 79) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0078125 k( 80) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 81) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0078125 k( 82) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0078125 k( 83) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0078125 k( 84) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0078125 k( 85) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0078125 k( 86) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0078125 k( 87) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0078125 k( 88) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0078125 k( 89) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0078125 k( 90) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0078125 k( 91) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0078125 k( 92) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0078125 k( 93) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0078125 k( 94) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0078125 k( 95) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0078125 k( 96) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0078125 k( 97) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0078125 k( 98) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0078125 k( 99) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0078125 k( 100) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 101) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0078125 k( 102) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0078125 k( 103) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 105) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0078125 k( 106) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0078125 k( 107) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0078125 k( 108) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 109) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0078125 k( 110) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0078125 k( 111) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0078125 k( 112) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 113) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0078125 k( 114) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0078125 k( 115) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0039062 k( 116) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 117) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062 k( 118) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0078125 k( 119) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0078125 k( 120) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125 k( 121) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0078125 k( 122) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0078125 k( 123) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 124) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125 k( 125) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0078125 k( 126) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0078125 k( 127) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 128) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125 k( 129) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0078125 k( 130) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039062 k( 131) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 64727 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 232, 36) NL pseudopotentials 0.18 Mb ( 116, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 898) G-vector shells 0.01 Mb ( 898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 232, 144) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.11 Mb ( 102, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 27.99843, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 35.2 secs total energy = -237.13657319 Ry Harris-Foulkes estimate = -238.17787093 Ry estimated scf accuracy < 1.25373469 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 3.2 total cpu time spent up to now is 63.4 secs total energy = -235.55121113 Ry Harris-Foulkes estimate = -241.74723223 Ry estimated scf accuracy < 29.78751865 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 3.0 total cpu time spent up to now is 89.3 secs total energy = -237.96474846 Ry Harris-Foulkes estimate = -238.00558576 Ry estimated scf accuracy < 0.21231112 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 1.5 total cpu time spent up to now is 107.3 secs total energy = -237.97285799 Ry Harris-Foulkes estimate = -237.98106898 Ry estimated scf accuracy < 0.05088112 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.9 total cpu time spent up to now is 125.9 secs total energy = -237.97378146 Ry Harris-Foulkes estimate = -237.97820280 Ry estimated scf accuracy < 0.02106334 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-05, avg # of iterations = 2.4 total cpu time spent up to now is 145.9 secs total energy = -237.97601096 Ry Harris-Foulkes estimate = -237.97603502 Ry estimated scf accuracy < 0.00025222 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-07, avg # of iterations = 4.9 total cpu time spent up to now is 173.6 secs total energy = -237.97603676 Ry Harris-Foulkes estimate = -237.97611772 Ry estimated scf accuracy < 0.00047027 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 190.8 secs total energy = -237.97606177 Ry Harris-Foulkes estimate = -237.97607250 Ry estimated scf accuracy < 0.00004478 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 210.5 secs total energy = -237.97606558 Ry Harris-Foulkes estimate = -237.97606913 Ry estimated scf accuracy < 0.00001660 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 228.2 secs total energy = -237.97606746 Ry Harris-Foulkes estimate = -237.97606772 Ry estimated scf accuracy < 0.00000134 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-09, avg # of iterations = 1.4 total cpu time spent up to now is 245.9 secs total energy = -237.97606756 Ry Harris-Foulkes estimate = -237.97606765 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 263.8 secs total energy = -237.97606761 Ry Harris-Foulkes estimate = -237.97606761 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-11, avg # of iterations = 3.0 total cpu time spent up to now is 284.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8081 PWs) bands (ev): -64.9397 -64.9397 -37.0295 -37.0295 -36.0770 -36.0770 -36.0313 -36.0313 -7.9407 -7.9407 -7.1590 -7.1590 0.6200 0.6200 2.7391 2.7391 3.2113 3.2113 3.4837 3.4837 4.6626 4.6626 4.7192 4.7192 5.7373 5.7373 5.8839 5.8839 6.0269 6.0269 6.8790 6.8790 7.5418 7.5418 9.0766 9.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1548 ( 8092 PWs) bands (ev): -64.9403 -64.9403 -37.0296 -37.0296 -36.0771 -36.0771 -36.0314 -36.0314 -7.8735 -7.8735 -7.2525 -7.2525 0.9442 0.9442 2.7695 2.7695 3.1933 3.1933 3.2526 3.2526 4.2359 4.2359 4.6145 4.6145 5.7588 5.7588 5.8855 5.8855 6.0303 6.0303 6.9403 6.9403 7.5773 7.5773 9.6088 9.6088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3097 ( 8100 PWs) bands (ev): -64.9407 -64.9407 -37.0296 -37.0296 -36.0771 -36.0771 -36.0314 -36.0314 -7.7788 -7.7788 -7.3730 -7.3730 1.4620 1.4620 2.6020 2.6020 2.8447 2.8447 3.2760 3.2760 3.9490 3.9490 4.5436 4.5436 5.7671 5.7671 5.8853 5.8853 6.0218 6.0218 6.9927 6.9927 7.6109 7.6109 9.7843 9.7843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1500-0.0316 ( 8072 PWs) bands (ev): -64.9393 -64.9393 -37.0296 -37.0296 -36.0769 -36.0769 -36.0318 -36.0318 -7.8456 -7.8456 -7.1264 -7.1264 0.7682 0.7682 2.5511 2.5511 3.0301 3.0301 3.1948 3.1948 4.0974 4.0974 4.4880 4.4880 5.8911 5.8911 5.9833 5.9833 6.1557 6.1557 6.7863 6.7863 7.3094 7.3094 9.7772 9.7772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1500 0.1232 ( 8088 PWs) bands (ev): -64.9401 -64.9401 -37.0297 -37.0297 -36.0771 -36.0771 -36.0319 -36.0319 -7.8091 -7.8091 -7.1762 -7.1762 0.9195 0.9195 2.5536 2.5536 2.9867 2.9867 3.1777 3.1777 3.9920 3.9920 4.3544 4.3544 5.8802 5.8802 5.9899 5.9899 6.1386 6.1386 6.8520 6.8520 7.3265 7.3265 10.0018 10.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1500-0.3412 ( 8101 PWs) bands (ev): -64.9407 -64.9407 -37.0298 -37.0298 -36.0772 -36.0772 -36.0319 -36.0319 -7.7008 -7.7008 -7.3136 -7.3136 1.4516 1.4516 2.2648 2.2648 2.9468 2.9468 3.2233 3.2233 3.6558 3.6558 4.1294 4.1294 5.8697 5.8697 5.9932 5.9932 6.1955 6.1955 6.8755 6.8755 7.3013 7.3013 10.3050 10.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9474 0.9474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1500-0.1864 ( 8094 PWs) bands (ev): -64.9404 -64.9404 -37.0298 -37.0298 -36.0771 -36.0771 -36.0319 -36.0319 -7.7576 -7.7576 -7.2437 -7.2437 1.1759 1.1759 2.4405 2.4405 2.9490 2.9490 3.2011 3.2011 3.8294 3.8294 4.2052 4.2052 5.8742 5.8742 5.9966 5.9966 6.2171 6.2171 6.7969 6.7969 7.2754 7.2754 10.1928 10.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7870 0.7870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000-0.0632 ( 8080 PWs) bands (ev): -64.9396 -64.9396 -37.0302 -37.0302 -36.0771 -36.0771 -36.0330 -36.0330 -7.5941 -7.5941 -7.0499 -7.0499 1.1309 1.1309 1.9556 1.9556 2.2657 2.2657 2.9955 2.9955 3.4653 3.4653 3.9962 3.9962 5.8240 5.8240 6.2098 6.2098 6.3013 6.3013 6.7571 6.7571 7.1891 7.1891 10.0385 10.0385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8629 0.8629 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000 0.0917 ( 8075 PWs) bands (ev): -64.9394 -64.9394 -37.0302 -37.0302 -36.0771 -36.0771 -36.0329 -36.0329 -7.5911 -7.5911 -7.0529 -7.0529 1.0875 1.0875 1.8471 1.8471 2.4008 2.4008 2.9960 2.9960 3.5173 3.5173 4.0320 4.0320 5.8148 5.8148 6.1828 6.1828 6.2543 6.2543 6.8332 6.8332 7.3455 7.3455 9.8666 9.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9786 0.9786 0.1930 0.1930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000-0.3728 ( 8092 PWs) bands (ev): -64.9402 -64.9402 -37.0303 -37.0303 -36.0773 -36.0773 -36.0330 -36.0330 -7.4983 -7.4983 -7.1654 -7.1654 1.3352 1.3352 1.6405 1.6405 2.6310 2.6310 3.0337 3.0337 3.4269 3.4269 3.7947 3.7947 5.7706 5.7706 6.1898 6.1898 6.2986 6.2986 6.8176 6.8176 7.2052 7.2052 9.9980 9.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9647 0.9647 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000-0.2180 ( 8097 PWs) bands (ev): -64.9404 -64.9404 -37.0303 -37.0303 -36.0773 -36.0773 -36.0331 -36.0331 -7.5030 -7.5030 -7.1606 -7.1606 1.3394 1.3394 1.8155 1.8155 2.4321 2.4321 3.0282 3.0282 3.3521 3.3521 3.8389 3.8389 5.7716 5.7716 6.2084 6.2084 6.3841 6.3841 6.6795 6.6795 7.0962 7.0962 10.2313 10.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8745 0.8745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4500-0.0947 ( 8081 PWs) bands (ev): -64.9395 -64.9395 -37.0307 -37.0307 -36.0772 -36.0772 -36.0342 -36.0342 -7.2900 -7.2900 -6.9927 -6.9927 0.9820 0.9820 1.4636 1.4636 2.0893 2.0893 2.8566 2.8566 3.0851 3.0851 3.5252 3.5252 5.7361 5.7361 6.2191 6.2191 6.3220 6.3220 6.8684 6.8684 7.2934 7.2934 9.7261 9.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7613 0.7613 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4500 0.0601 ( 8084 PWs) bands (ev): -64.9397 -64.9397 -37.0307 -37.0307 -36.0773 -36.0773 -36.0342 -36.0342 -7.3184 -7.3184 -6.9581 -6.9581 0.9135 0.9135 1.2620 1.2620 2.2522 2.2522 2.9035 2.9035 3.1900 3.1900 3.6037 3.6037 5.7151 5.7151 6.2072 6.2072 6.2882 6.2882 6.9573 6.9573 7.5557 7.5557 9.2236 9.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8841 0.8841 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4500-0.4044 ( 8094 PWs) bands (ev): -64.9402 -64.9402 -37.0308 -37.0308 -36.0773 -36.0773 -36.0343 -36.0343 -7.2712 -7.2712 -7.0103 -7.0103 0.7809 0.7809 1.2219 1.2219 2.5393 2.5393 2.9349 2.9349 3.2872 3.2872 3.5551 3.5551 5.6421 5.6421 6.2033 6.2033 6.2833 6.2833 6.9813 6.9813 7.5246 7.5246 8.9948 8.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9106 0.9106 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4500-0.2496 ( 8094 PWs) bands (ev): -64.9401 -64.9401 -37.0308 -37.0308 -36.0774 -36.0774 -36.0343 -36.0343 -7.2257 -7.2257 -7.0619 -7.0619 0.8316 0.8316 1.3878 1.3878 2.4783 2.4783 2.8181 2.8181 3.1699 3.1699 3.5028 3.5028 5.6647 5.6647 6.2149 6.2149 6.3188 6.3188 6.8738 6.8738 7.2828 7.2828 9.4744 9.4744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8123 0.8123 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6000 0.1263 ( 8084 PWs) bands (ev): -64.9396 -64.9396 -37.0309 -37.0309 -36.0773 -36.0773 -36.0348 -36.0348 -7.1073 -7.1073 -7.0136 -7.0136 0.6555 0.6555 1.3438 1.3438 2.4747 2.4747 2.5285 2.5285 3.0228 3.0228 3.3360 3.3360 5.6967 5.6967 6.1965 6.1965 6.2595 6.2595 6.9287 6.9287 7.4051 7.4051 9.7481 9.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9436 0.9436 0.1400 0.1400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6000 0.2812 ( 8095 PWs) bands (ev): -64.9402 -64.9402 -37.0310 -37.0310 -36.0774 -36.0774 -36.0348 -36.0348 -7.1440 -7.1440 -6.9725 -6.9725 0.5444 0.5444 1.2345 1.2345 2.4922 2.4922 2.7372 2.7372 3.1724 3.1724 3.3568 3.3568 5.6436 5.6436 6.1966 6.1966 6.2597 6.2597 6.9930 6.9930 7.5463 7.5463 9.0612 9.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9434 0.9434 0.1384 0.1384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6000-0.1833 ( 8096 PWs) bands (ev): -64.9403 -64.9403 -37.0310 -37.0310 -36.0774 -36.0774 -36.0348 -36.0348 -7.1679 -7.1679 -6.9440 -6.9440 0.4530 0.4530 1.1288 1.1288 2.5603 2.5603 2.8475 2.8475 3.3480 3.3480 3.3939 3.3939 5.5782 5.5782 6.1989 6.1989 6.2621 6.2621 7.0610 7.0610 7.7479 7.7479 8.6417 8.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9334 0.9334 0.1189 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0829-0.0316 ( 8072 PWs) bands (ev): -64.9393 -64.9393 -37.0296 -37.0296 -36.0769 -36.0769 -36.0318 -36.0318 -7.8456 -7.8456 -7.1264 -7.1264 0.7682 0.7682 2.5511 2.5511 3.0301 3.0301 3.1948 3.1948 4.0974 4.0974 4.4880 4.4880 5.8911 5.8911 5.9833 5.9833 6.1557 6.1557 6.7863 6.7863 7.3094 7.3094 9.7772 9.7772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0829 0.1232 ( 8088 PWs) bands (ev): -64.9401 -64.9401 -37.0297 -37.0297 -36.0771 -36.0771 -36.0319 -36.0319 -7.8091 -7.8091 -7.1762 -7.1762 0.9195 0.9195 2.5536 2.5536 2.9867 2.9867 3.1777 3.1777 3.9920 3.9920 4.3544 4.3544 5.8802 5.8802 5.9899 5.9899 6.1386 6.1386 6.8520 6.8520 7.3265 7.3265 10.0018 10.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0829-0.3412 ( 8101 PWs) bands (ev): -64.9407 -64.9407 -37.0298 -37.0298 -36.0772 -36.0772 -36.0319 -36.0319 -7.7008 -7.7008 -7.3136 -7.3136 1.4516 1.4516 2.2648 2.2648 2.9468 2.9468 3.2233 3.2233 3.6558 3.6558 4.1294 4.1294 5.8697 5.8697 5.9933 5.9933 6.1955 6.1955 6.8755 6.8755 7.3013 7.3013 10.3050 10.3050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9474 0.9474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0829-0.1864 ( 8094 PWs) bands (ev): -64.9404 -64.9404 -37.0298 -37.0298 -36.0771 -36.0771 -36.0319 -36.0319 -7.7576 -7.7576 -7.2437 -7.2437 1.1759 1.1759 2.4405 2.4405 2.9490 2.9490 3.2011 3.2011 3.8294 3.8294 4.2052 4.2052 5.8742 5.8742 5.9966 5.9966 6.2171 6.2171 6.7969 6.7969 7.2754 7.2754 10.1928 10.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7869 0.7869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0671-0.0632 ( 8101 PWs) bands (ev): -64.9407 -64.9407 -37.0298 -37.0298 -36.0772 -36.0772 -36.0317 -36.0317 -7.8528 -7.8528 -7.1536 -7.1536 0.7937 0.7937 2.5190 2.5190 3.0254 3.0254 3.2362 3.2362 4.1649 4.1649 4.4918 4.4918 5.7673 5.7673 5.9827 5.9827 6.2149 6.2149 6.7334 6.7334 7.4625 7.4625 9.7237 9.7237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8119 0.8119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0671 0.0917 ( 8094 PWs) bands (ev): -64.9405 -64.9405 -37.0297 -37.0297 -36.0771 -36.0771 -36.0316 -36.0316 -7.8460 -7.8460 -7.1629 -7.1629 0.8041 0.8041 2.5469 2.5469 3.0347 3.0347 3.2484 3.2484 4.1149 4.1149 4.4607 4.4607 5.7311 5.7311 5.9871 5.9871 6.2004 6.2004 6.7488 6.7488 7.5055 7.5055 9.7664 9.7664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9264 0.9264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0671-0.3728 ( 8102 PWs) bands (ev): -64.9408 -64.9408 -37.0298 -37.0298 -36.0773 -36.0773 -36.0316 -36.0316 -7.7377 -7.7377 -7.3031 -7.3031 1.2901 1.2901 2.3802 2.3802 2.9399 2.9399 3.2345 3.2345 3.7785 3.7785 4.2343 4.2343 5.7429 5.7429 5.9832 5.9832 6.2496 6.2496 6.7484 6.7484 7.5693 7.5693 10.4711 10.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2519 0.2519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0671-0.2180 ( 8093 PWs) bands (ev): -64.9404 -64.9404 -37.0297 -37.0297 -36.0772 -36.0772 -36.0315 -36.0315 -7.7487 -7.7487 -7.2897 -7.2897 1.2815 1.2815 2.3283 2.3283 2.9579 2.9579 3.2053 3.2053 3.8515 3.8515 4.2575 4.2575 5.7691 5.7691 5.9805 5.9805 6.2658 6.2658 6.7325 6.7325 7.5312 7.5312 10.4684 10.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0929 0.0929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2171-0.0947 ( 8091 PWs) bands (ev): -64.9403 -64.9403 -37.0300 -37.0300 -36.0773 -36.0773 -36.0322 -36.0322 -7.6851 -7.6851 -7.1185 -7.1185 1.0586 1.0586 2.1554 2.1554 2.6470 2.6470 2.9255 2.9255 3.5992 3.5992 4.1223 4.1223 5.9249 5.9249 6.0594 6.0594 6.3068 6.3068 6.7630 6.7630 7.1736 7.1736 10.5931 10.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2171 0.0601 ( 8093 PWs) bands (ev): -64.9404 -64.9404 -37.0300 -37.0300 -36.0773 -36.0773 -36.0322 -36.0322 -7.7071 -7.7071 -7.0895 -7.0895 0.9399 0.9399 2.2296 2.2296 2.6408 2.6408 2.9399 2.9399 3.6296 3.6296 4.1875 4.1875 5.9126 5.9126 6.0343 6.0343 6.3066 6.3066 6.7341 6.7341 7.2704 7.2704 10.4248 10.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2171-0.4044 ( 8093 PWs) bands (ev): -64.9404 -64.9404 -37.0300 -37.0300 -36.0773 -36.0773 -36.0322 -36.0322 -7.6206 -7.6206 -7.1984 -7.1984 1.1953 1.1953 2.0506 2.0506 2.7560 2.7560 3.0140 3.0140 3.4982 3.4982 3.9792 3.9792 5.9031 5.9031 6.0067 6.0067 6.3635 6.3635 6.6774 6.6774 7.3138 7.3138 10.5953 10.5953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2171-0.2496 ( 8086 PWs) bands (ev): -64.9401 -64.9401 -37.0300 -37.0300 -36.0773 -36.0773 -36.0322 -36.0322 -7.5852 -7.5852 -7.2406 -7.2406 1.4095 1.4095 1.8655 1.8655 2.8164 2.8164 2.9542 2.9542 3.5228 3.5228 3.8617 3.8617 5.9212 5.9212 6.0254 6.0254 6.3792 6.3792 6.6818 6.6818 7.2374 7.2374 10.7603 10.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3671-0.1263 ( 8089 PWs) bands (ev): -64.9401 -64.9401 -37.0305 -37.0305 -36.0774 -36.0774 -36.0335 -36.0335 -7.4056 -7.4056 -7.0510 -7.0510 1.2669 1.2669 1.6354 1.6354 2.1755 2.1755 2.6502 2.6502 3.0770 3.0770 3.6874 3.6874 5.8929 5.8929 6.2313 6.2313 6.3144 6.3144 6.8128 6.8128 7.0701 7.0701 10.4211 10.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5638 0.5638 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3671 0.0285 ( 8085 PWs) bands (ev): -64.9399 -64.9399 -37.0304 -37.0304 -36.0773 -36.0773 -36.0334 -36.0334 -7.4481 -7.4481 -7.0003 -7.0003 1.2101 1.2101 1.5648 1.5648 2.2206 2.2206 2.6349 2.6349 3.1428 3.1428 3.7166 3.7166 5.9290 5.9290 6.2031 6.2031 6.2846 6.2846 6.7992 6.7992 7.2833 7.2833 10.1867 10.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9117 0.9117 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3671-0.4360 ( 8090 PWs) bands (ev): -64.9402 -64.9402 -37.0305 -37.0305 -36.0774 -36.0774 -36.0334 -36.0334 -7.4006 -7.4006 -7.0549 -7.0549 1.1481 1.1481 1.3939 1.3939 2.4640 2.4640 2.8073 2.8073 3.1323 3.1323 3.7298 3.7298 5.8983 5.8983 6.1427 6.1427 6.2877 6.2877 6.8335 6.8335 7.2887 7.2887 9.9224 9.9224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0201 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3671-0.2812 ( 8090 PWs) bands (ev): -64.9402 -64.9402 -37.0305 -37.0305 -36.0774 -36.0774 -36.0334 -36.0334 -7.3380 -7.3380 -7.1257 -7.1257 1.2018 1.2018 1.4331 1.4331 2.4959 2.4959 2.7056 2.7056 3.2129 3.2129 3.6262 3.6262 5.8552 5.8552 6.1812 6.1812 6.3144 6.3144 6.8019 6.8019 7.1263 7.1263 10.0514 10.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9810 0.9810 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6829 0.0947 ( 8058 PWs) bands (ev): -64.9385 -64.9385 -37.0307 -37.0307 -36.0771 -36.0771 -36.0343 -36.0343 -7.1454 -7.1454 -7.0145 -7.0145 0.8412 0.8412 1.4029 1.4029 2.2732 2.2732 2.4681 2.4681 2.9337 2.9337 3.3436 3.3436 5.8459 5.8459 6.2146 6.2146 6.2872 6.2872 6.8425 6.8425 7.2777 7.2777 10.0091 10.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8157 0.8157 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6829 0.2496 ( 8082 PWs) bands (ev): -64.9397 -64.9397 -37.0308 -37.0308 -36.0774 -36.0774 -36.0344 -36.0344 -7.1914 -7.1914 -6.9649 -6.9649 0.8366 0.8366 1.3484 1.3484 2.2711 2.2711 2.5923 2.5923 2.8260 2.8260 3.3802 3.3802 5.8634 5.8634 6.2125 6.2125 6.2863 6.2863 6.8759 6.8759 7.3699 7.3699 9.7552 9.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8382 0.8382 0.0222 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6829-0.2149 ( 8082 PWs) bands (ev): -64.9397 -64.9397 -37.0308 -37.0308 -36.0774 -36.0774 -36.0344 -36.0344 -7.1963 -7.1963 -6.9566 -6.9566 0.6943 0.6943 1.2091 1.2091 2.3363 2.3363 2.7615 2.7615 3.0626 3.0626 3.4215 3.4215 5.7925 5.7925 6.2102 6.2102 6.2608 6.2608 6.9409 6.9409 7.5166 7.5166 9.1496 9.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8592 0.8592 0.1296 0.1296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6829-0.0601 ( 8076 PWs) bands (ev): -64.9394 -64.9394 -37.0308 -37.0308 -36.0774 -36.0774 -36.0343 -36.0343 -7.1545 -7.1545 -7.0021 -7.0021 0.6944 0.6944 1.2571 1.2571 2.3950 2.3950 2.5764 2.5764 3.1926 3.1926 3.3806 3.3806 5.7715 5.7715 6.2107 6.2107 6.2586 6.2586 6.8756 6.8756 7.4537 7.4537 9.2496 9.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8551 0.8551 0.1482 0.1482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5329 0.0632 ( 8074 PWs) bands (ev): -64.9392 -64.9392 -37.0309 -37.0309 -36.0772 -36.0772 -36.0347 -36.0347 -7.1549 -7.1549 -6.9638 -6.9638 0.7521 0.7521 1.3714 1.3714 2.1763 2.1763 2.5985 2.5985 3.0805 3.0805 3.2310 3.2310 5.8289 5.8289 6.2131 6.2131 6.2783 6.2783 6.7590 6.7590 7.5251 7.5251 9.7754 9.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8313 0.8313 0.0394 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5329 0.2180 ( 8082 PWs) bands (ev): -64.9396 -64.9396 -37.0309 -37.0309 -36.0772 -36.0772 -36.0348 -36.0348 -7.1132 -7.1132 -7.0078 -7.0078 0.6960 0.6960 1.3144 1.3144 2.4004 2.4004 2.6021 2.6021 3.0510 3.0510 3.2399 3.2399 5.8065 5.8065 6.2121 6.2121 6.2688 6.2688 6.8420 6.8420 7.3862 7.3862 9.7391 9.7391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8416 0.8416 0.0762 0.0762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5329-0.2465 ( 8089 PWs) bands (ev): -64.9400 -64.9400 -37.0310 -37.0310 -36.0774 -36.0774 -36.0348 -36.0348 -7.1472 -7.1472 -6.9693 -6.9693 0.5845 0.5845 1.2117 1.2117 2.4202 2.4202 2.7592 2.7592 3.2016 3.2016 3.3187 3.3187 5.7354 5.7354 6.2018 6.2018 6.2661 6.2661 6.9275 6.9275 7.5406 7.5406 9.0529 9.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9191 0.9191 0.0916 0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5329-0.0917 ( 8089 PWs) bands (ev): -64.9399 -64.9399 -37.0310 -37.0310 -36.0774 -36.0774 -36.0347 -36.0347 -7.1766 -7.1766 -6.9376 -6.9376 0.6326 0.6326 1.2406 1.2406 2.3075 2.3075 2.7220 2.7220 3.1217 3.1217 3.3654 3.3654 5.7644 5.7644 6.2015 6.2015 6.2715 6.2715 6.8439 6.8439 7.7092 7.7092 9.1363 9.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9208 0.9208 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3829 0.0316 ( 8078 PWs) bands (ev): -64.9394 -64.9394 -37.0306 -37.0306 -36.0772 -36.0772 -36.0340 -36.0340 -7.3930 -7.3930 -6.9700 -6.9700 1.1779 1.1779 1.4540 1.4540 2.0156 2.0156 2.9754 2.9754 3.1120 3.1120 3.6338 3.6338 5.8724 5.8724 6.2369 6.2369 6.3185 6.3185 6.6173 6.6173 7.5673 7.5673 9.9572 9.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4613 0.4613 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3829 0.1864 ( 8081 PWs) bands (ev): -64.9394 -64.9394 -37.0306 -37.0306 -36.0772 -36.0772 -36.0341 -36.0341 -7.3285 -7.3285 -7.0449 -7.0449 1.0895 1.0895 1.4819 1.4819 2.2369 2.2369 2.9613 2.9613 3.1661 3.1661 3.5354 3.5354 5.8380 5.8380 6.2181 6.2181 6.3315 6.3315 6.6749 6.6749 7.3075 7.3075 10.0790 10.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7744 0.7744 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3829-0.2781 ( 8093 PWs) bands (ev): -64.9400 -64.9400 -37.0307 -37.0307 -36.0773 -36.0773 -36.0341 -36.0341 -7.2942 -7.2942 -7.0821 -7.0821 1.0285 1.0285 1.3711 1.3711 2.5080 2.5080 2.8998 2.8998 3.2627 3.2627 3.5263 3.5263 5.8046 5.8046 6.1709 6.1709 6.3085 6.3085 6.8099 6.8099 7.2772 7.2772 9.6882 9.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3829-0.1232 ( 8086 PWs) bands (ev): -64.9398 -64.9398 -37.0306 -37.0306 -36.0772 -36.0772 -36.0341 -36.0341 -7.3723 -7.3723 -6.9936 -6.9936 1.0996 1.0996 1.3400 1.3400 2.2450 2.2450 3.0021 3.0021 3.1643 3.1643 3.6397 3.6397 5.8438 5.8438 6.1929 6.1929 6.2887 6.2887 6.7418 6.7418 7.5557 7.5557 9.6631 9.6631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9562 0.9562 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2329 0.0000 ( 8081 PWs) bands (ev): -64.9397 -64.9397 -37.0301 -37.0301 -36.0770 -36.0770 -36.0330 -36.0330 -7.6679 -7.6679 -7.0489 -7.0489 0.9991 0.9991 2.1323 2.1323 2.3983 2.3983 3.0940 3.0940 3.5957 3.5957 4.1472 4.1472 5.9360 5.9360 6.1523 6.1523 6.2450 6.2450 6.6545 6.6545 7.3594 7.3594 10.4195 10.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.3223 0.3223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2329 0.1548 ( 8093 PWs) bands (ev): -64.9402 -64.9402 -37.0302 -37.0302 -36.0771 -36.0771 -36.0330 -36.0330 -7.6096 -7.6096 -7.1236 -7.1236 1.1904 1.1904 2.0194 2.0194 2.4759 2.4759 3.1345 3.1345 3.5145 3.5145 3.9825 3.9825 5.9164 5.9164 6.1028 6.1028 6.3010 6.3010 6.7233 6.7233 7.1982 7.1982 10.4994 10.4994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2329-0.3097 ( 8100 PWs) bands (ev): -64.9405 -64.9405 -37.0302 -37.0302 -36.0773 -36.0773 -36.0329 -36.0329 -7.5256 -7.5256 -7.2239 -7.2239 1.4936 1.4936 1.7851 1.7851 2.6632 2.6632 3.0796 3.0796 3.4412 3.4412 3.7934 3.7934 5.8996 5.8996 6.0659 6.0659 6.3524 6.3524 6.8194 6.8194 7.0484 7.0484 10.6000 10.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2329-0.1548 ( 8093 PWs) bands (ev): -64.9402 -64.9402 -37.0302 -37.0302 -36.0771 -36.0771 -36.0330 -36.0330 -7.6096 -7.6096 -7.1236 -7.1236 1.1904 1.1904 2.0194 2.0194 2.4759 2.4759 3.1345 3.1345 3.5145 3.5145 3.9825 3.9825 5.9164 5.9164 6.1028 6.1028 6.3010 6.3010 6.7234 6.7234 7.1982 7.1982 10.4994 10.4994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1658-0.0632 ( 8080 PWs) bands (ev): -64.9396 -64.9396 -37.0302 -37.0302 -36.0771 -36.0771 -36.0330 -36.0330 -7.5941 -7.5941 -7.0499 -7.0499 1.1309 1.1309 1.9556 1.9556 2.2657 2.2657 2.9955 2.9955 3.4653 3.4653 3.9962 3.9962 5.8239 5.8239 6.2098 6.2098 6.3013 6.3013 6.7571 6.7571 7.1891 7.1891 10.0385 10.0385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8628 0.8628 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1658 0.0917 ( 8075 PWs) bands (ev): -64.9394 -64.9394 -37.0302 -37.0302 -36.0771 -36.0771 -36.0329 -36.0329 -7.5911 -7.5911 -7.0529 -7.0529 1.0875 1.0875 1.8471 1.8471 2.4008 2.4008 2.9960 2.9960 3.5173 3.5173 4.0320 4.0320 5.8147 5.8147 6.1828 6.1828 6.2543 6.2543 6.8332 6.8332 7.3455 7.3455 9.8666 9.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9786 0.9786 0.1929 0.1929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1658-0.3728 ( 8092 PWs) bands (ev): -64.9402 -64.9402 -37.0303 -37.0303 -36.0773 -36.0773 -36.0330 -36.0330 -7.4983 -7.4983 -7.1654 -7.1654 1.3352 1.3352 1.6405 1.6405 2.6310 2.6310 3.0337 3.0337 3.4269 3.4269 3.7947 3.7947 5.7706 5.7706 6.1899 6.1899 6.2986 6.2986 6.8177 6.8177 7.2052 7.2052 9.9980 9.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9646 0.9646 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1658-0.2180 ( 8097 PWs) bands (ev): -64.9404 -64.9404 -37.0303 -37.0303 -36.0773 -36.0773 -36.0331 -36.0331 -7.5030 -7.5030 -7.1606 -7.1606 1.3394 1.3394 1.8155 1.8155 2.4321 2.4321 3.0282 3.0282 3.3521 3.3521 3.8389 3.8389 5.7716 5.7716 6.2084 6.2084 6.3841 6.3841 6.6795 6.6795 7.0962 7.0962 10.2313 10.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8743 0.8743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0158-0.0947 ( 8091 PWs) bands (ev): -64.9403 -64.9403 -37.0300 -37.0300 -36.0773 -36.0773 -36.0322 -36.0322 -7.6851 -7.6851 -7.1185 -7.1185 1.0586 1.0586 2.1554 2.1554 2.6470 2.6470 2.9255 2.9255 3.5992 3.5992 4.1223 4.1223 5.9249 5.9249 6.0593 6.0593 6.3068 6.3068 6.7630 6.7630 7.1736 7.1736 10.5931 10.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0158 0.0601 ( 8093 PWs) bands (ev): -64.9404 -64.9404 -37.0300 -37.0300 -36.0773 -36.0773 -36.0322 -36.0322 -7.7071 -7.7071 -7.0895 -7.0895 0.9399 0.9399 2.2296 2.2296 2.6408 2.6408 2.9399 2.9399 3.6296 3.6296 4.1875 4.1875 5.9126 5.9126 6.0342 6.0342 6.3066 6.3066 6.7341 6.7341 7.2704 7.2704 10.4248 10.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0158-0.4044 ( 8093 PWs) bands (ev): -64.9404 -64.9404 -37.0300 -37.0300 -36.0773 -36.0773 -36.0322 -36.0322 -7.6206 -7.6206 -7.1984 -7.1984 1.1953 1.1953 2.0506 2.0506 2.7560 2.7560 3.0140 3.0140 3.4982 3.4982 3.9792 3.9792 5.9031 5.9031 6.0067 6.0067 6.3635 6.3635 6.6774 6.6774 7.3138 7.3138 10.5953 10.5953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0158-0.2496 ( 8086 PWs) bands (ev): -64.9401 -64.9401 -37.0300 -37.0300 -36.0773 -36.0773 -36.0322 -36.0322 -7.5852 -7.5852 -7.2406 -7.2406 1.4095 1.4095 1.8656 1.8656 2.8164 2.8164 2.9542 2.9542 3.5228 3.5228 3.8617 3.8617 5.9212 5.9212 6.0254 6.0254 6.3792 6.3792 6.6818 6.6818 7.2374 7.2374 10.7603 10.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1342-0.1263 ( 8091 PWs) bands (ev): -64.9404 -64.9404 -37.0300 -37.0300 -36.0774 -36.0774 -36.0321 -36.0321 -7.6237 -7.6237 -7.1397 -7.1397 1.1247 1.1247 1.8066 1.8066 2.5726 2.5726 2.9500 2.9500 3.6429 3.6429 4.0930 4.0930 5.7249 5.7249 6.1271 6.1271 6.3163 6.3163 6.8346 6.8346 7.4389 7.4389 10.2225 10.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1342 0.0285 ( 8103 PWs) bands (ev): -64.9409 -64.9409 -37.0301 -37.0301 -36.0774 -36.0774 -36.0322 -36.0322 -7.6684 -7.6684 -7.0835 -7.0835 0.9689 0.9689 1.9736 1.9736 2.4904 2.4904 2.9847 2.9847 3.6245 3.6245 4.1523 4.1523 5.7093 5.7093 6.1341 6.1341 6.3502 6.3502 6.7437 6.7437 7.3875 7.3875 10.3637 10.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1342-0.4360 ( 8088 PWs) bands (ev): -64.9402 -64.9402 -37.0300 -37.0300 -36.0773 -36.0773 -36.0321 -36.0321 -7.6043 -7.6043 -7.1630 -7.1630 1.0333 1.0333 1.9683 1.9683 2.5749 2.5749 3.0795 3.0795 3.5051 3.5051 4.0747 4.0747 5.6396 5.6396 6.1338 6.1338 6.4285 6.4285 6.6099 6.6099 7.4912 7.4912 10.0393 10.0393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1342-0.2812 ( 8093 PWs) bands (ev): -64.9405 -64.9405 -37.0300 -37.0300 -36.0775 -36.0775 -36.0320 -36.0320 -7.5376 -7.5376 -7.2410 -7.2410 1.2642 1.2642 1.6415 1.6415 2.8736 2.8736 3.0213 3.0213 3.4882 3.4882 3.9070 3.9070 5.6719 5.6719 6.1261 6.1261 6.3763 6.3763 6.7257 6.7257 7.5398 7.5398 9.9689 9.9689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2842-0.1579 ( 8097 PWs) bands (ev): -64.9407 -64.9407 -37.0303 -37.0303 -36.0776 -36.0776 -36.0328 -36.0328 -7.4332 -7.4332 -7.1075 -7.1075 1.1757 1.1757 1.4520 1.4520 2.4539 2.4539 2.7812 2.7812 3.2063 3.2063 3.7364 3.7364 5.9086 5.9086 6.1357 6.1357 6.3051 6.3051 6.9022 6.9022 7.2452 7.2452 10.3122 10.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2842-0.0031 ( 8084 PWs) bands (ev): -64.9401 -64.9401 -37.0302 -37.0302 -36.0774 -36.0774 -36.0327 -36.0327 -7.4888 -7.4888 -7.0436 -7.0436 1.1541 1.1541 1.6887 1.6887 2.1658 2.1658 2.7669 2.7669 3.1622 3.1622 3.7355 3.7355 5.9174 5.9174 6.1759 6.1759 6.3248 6.3248 6.7913 6.7913 7.2570 7.2570 10.6795 10.6795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2842-0.4676 ( 8087 PWs) bands (ev): -64.9402 -64.9402 -37.0303 -37.0303 -36.0775 -36.0775 -36.0327 -36.0327 -7.4561 -7.4561 -7.0812 -7.0812 1.0183 1.0183 1.6793 1.6793 2.3608 2.3608 2.8664 2.8664 3.1248 3.1248 3.7696 3.7696 5.8532 5.8532 6.1585 6.1585 6.3489 6.3489 6.7557 6.7557 7.2647 7.2647 10.2907 10.2907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2842-0.3127 ( 8096 PWs) bands (ev): -64.9406 -64.9406 -37.0303 -37.0303 -36.0776 -36.0776 -36.0327 -36.0327 -7.3831 -7.3831 -7.1625 -7.1625 1.0473 1.0473 1.4499 1.4499 2.6514 2.6514 2.8991 2.8991 3.1951 3.1951 3.7053 3.7053 5.8448 5.8448 6.1222 6.1222 6.3296 6.3296 6.8289 6.8289 7.2992 7.2992 9.9364 9.9364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7658 0.0632 ( 8081 PWs) bands (ev): -64.9399 -64.9399 -37.0306 -37.0306 -36.0775 -36.0775 -36.0337 -36.0337 -7.1998 -7.1998 -7.0500 -7.0500 1.0816 1.0816 1.3475 1.3475 2.0766 2.0766 2.4209 2.4209 3.0297 3.0297 3.4263 3.4263 6.0310 6.0310 6.1850 6.1850 6.2538 6.2538 6.8488 6.8488 7.1781 7.1781 10.3669 10.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9750 0.9750 0.1990 0.1990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7658 0.2180 ( 8080 PWs) bands (ev): -64.9398 -64.9398 -37.0306 -37.0306 -36.0774 -36.0774 -36.0338 -36.0338 -7.2465 -7.2465 -7.0018 -7.0018 1.2325 1.2325 1.4491 1.4491 2.0642 2.0642 2.3733 2.3733 2.6964 2.6964 3.3569 3.3569 6.0659 6.0659 6.2263 6.2263 6.2828 6.2828 6.7460 6.7460 7.2340 7.2340 10.5022 10.5022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6524 0.6524 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7658-0.2465 ( 8078 PWs) bands (ev): -64.9397 -64.9397 -37.0306 -37.0306 -36.0774 -36.0774 -36.0337 -36.0337 -7.2466 -7.2466 -7.0004 -7.0004 1.1356 1.1356 1.3203 1.3203 2.1011 2.1011 2.6017 2.6017 2.7843 2.7843 3.3455 3.3455 6.0654 6.0654 6.1867 6.1867 6.2557 6.2557 6.8406 6.8406 7.1772 7.1772 10.2960 10.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9718 0.9718 0.1770 0.1770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7658-0.0917 ( 8083 PWs) bands (ev): -64.9400 -64.9400 -37.0307 -37.0307 -36.0775 -36.0775 -36.0337 -36.0337 -7.2004 -7.2004 -7.0481 -7.0481 0.9989 0.9989 1.2433 1.2433 2.1940 2.1940 2.4813 2.4813 3.0961 3.0961 3.4986 3.4986 6.0271 6.0271 6.1332 6.1332 6.2471 6.2471 6.8616 6.8616 7.2289 7.2289 10.0034 10.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.2882 0.2882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6158 0.0316 ( 8077 PWs) bands (ev): -64.9396 -64.9396 -37.0309 -37.0309 -36.0774 -36.0774 -36.0345 -36.0345 -7.0870 -7.0870 -6.9791 -6.9791 0.8917 0.8917 1.3497 1.3497 1.9380 1.9380 2.2036 2.2036 3.1017 3.1017 3.2226 3.2226 5.9683 5.9683 6.2247 6.2247 6.2834 6.2834 6.7203 6.7203 7.4058 7.4058 10.0365 10.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6776 0.6776 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6158 0.1864 ( 8060 PWs) bands (ev): -64.9387 -64.9387 -37.0308 -37.0308 -36.0773 -36.0773 -36.0344 -36.0344 -7.0779 -7.0779 -6.9901 -6.9901 0.9352 0.9352 1.3608 1.3608 1.9862 1.9862 2.2899 2.2899 2.8679 2.8679 3.1910 3.1910 5.9824 5.9824 6.2422 6.2422 6.3046 6.3046 6.7735 6.7735 7.2722 7.2722 10.0557 10.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3676 0.3676 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6158-0.2781 ( 8063 PWs) bands (ev): -64.9389 -64.9389 -37.0308 -37.0308 -36.0773 -36.0773 -36.0344 -36.0344 -7.0962 -7.0962 -6.9703 -6.9703 0.8558 0.8558 1.3225 1.3225 1.9888 1.9888 2.4490 2.4490 2.9428 2.9428 3.1391 3.1391 5.9558 5.9558 6.2430 6.2430 6.2989 6.2989 6.8549 6.8549 7.2500 7.2500 9.7875 9.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3538 0.3538 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6158-0.1232 ( 8070 PWs) bands (ev): -64.9393 -64.9393 -37.0309 -37.0309 -36.0774 -36.0774 -36.0344 -36.0344 -7.1027 -7.1027 -6.9619 -6.9619 0.8179 0.8179 1.3076 1.3076 1.9381 1.9381 2.3592 2.3592 3.0974 3.0974 3.2607 3.2607 5.9373 5.9373 6.2229 6.2229 6.2842 6.2842 6.7848 6.7848 7.4112 7.4112 9.5938 9.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7057 0.7057 0.0259 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4658 0.0000 ( 8087 PWs) bands (ev): -64.9398 -64.9398 -37.0309 -37.0309 -36.0774 -36.0774 -36.0347 -36.0347 -7.1850 -7.1850 -6.9315 -6.9315 0.8681 0.8681 1.3989 1.3989 2.0140 2.0140 2.5246 2.5246 2.9355 2.9355 3.3354 3.3354 5.9314 5.9314 6.2201 6.2201 6.3131 6.3131 6.5983 6.5983 7.6861 7.6861 9.9278 9.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7466 0.7466 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4658 0.1548 ( 8076 PWs) bands (ev): -64.9393 -64.9393 -37.0309 -37.0309 -36.0773 -36.0773 -36.0347 -36.0347 -7.1578 -7.1578 -6.9610 -6.9610 0.8178 0.8178 1.3242 1.3242 2.1126 2.1126 2.6095 2.6095 3.0718 3.0718 3.2447 3.2447 5.9065 5.9065 6.2169 6.2169 6.2872 6.2872 6.7003 6.7003 7.5100 7.5100 9.7878 9.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7895 0.7895 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4658-0.3097 ( 8068 PWs) bands (ev): -64.9389 -64.9389 -37.0308 -37.0308 -36.0772 -36.0772 -36.0346 -36.0346 -7.1180 -7.1180 -7.0030 -7.0030 0.7707 0.7707 1.2531 1.2531 2.3349 2.3349 2.5460 2.5460 3.1359 3.1359 3.2463 3.2463 5.8811 5.8811 6.2165 6.2165 6.2732 6.2732 6.7959 6.7959 7.3646 7.3646 9.7530 9.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7943 0.7943 0.0565 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4658-0.1548 ( 8076 PWs) bands (ev): -64.9393 -64.9393 -37.0309 -37.0309 -36.0773 -36.0773 -36.0347 -36.0347 -7.1578 -7.1578 -6.9610 -6.9610 0.8178 0.8178 1.3242 1.3242 2.1126 2.1126 2.6095 2.6095 3.0718 3.0718 3.2447 3.2447 5.9065 5.9065 6.2168 6.2168 6.2872 6.2872 6.7003 6.7003 7.5100 7.5100 9.7878 9.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7895 0.7895 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158-0.0316 ( 8078 PWs) bands (ev): -64.9394 -64.9394 -37.0306 -37.0306 -36.0772 -36.0772 -36.0340 -36.0340 -7.3930 -7.3930 -6.9700 -6.9700 1.1779 1.1779 1.4540 1.4540 2.0156 2.0156 2.9754 2.9754 3.1120 3.1120 3.6338 3.6338 5.8724 5.8724 6.2370 6.2370 6.3185 6.3185 6.6173 6.6173 7.5673 7.5673 9.9572 9.9572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4611 0.4611 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158 0.1232 ( 8086 PWs) bands (ev): -64.9398 -64.9398 -37.0306 -37.0306 -36.0772 -36.0772 -36.0341 -36.0341 -7.3723 -7.3723 -6.9936 -6.9936 1.0996 1.0996 1.3400 1.3400 2.2450 2.2450 3.0021 3.0021 3.1643 3.1643 3.6397 3.6397 5.8438 5.8438 6.1929 6.1929 6.2887 6.2887 6.7418 6.7418 7.5557 7.5557 9.6631 9.6631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9562 0.9562 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158-0.3412 ( 8093 PWs) bands (ev): -64.9400 -64.9400 -37.0307 -37.0307 -36.0773 -36.0773 -36.0341 -36.0341 -7.2942 -7.2942 -7.0821 -7.0821 1.0285 1.0285 1.3711 1.3711 2.5080 2.5080 2.8998 2.8998 3.2627 3.2627 3.5263 3.5263 5.8046 5.8046 6.1709 6.1709 6.3085 6.3085 6.8099 6.8099 7.2772 7.2772 9.6882 9.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158-0.1864 ( 8081 PWs) bands (ev): -64.9394 -64.9394 -37.0306 -37.0306 -36.0772 -36.0772 -36.0341 -36.0341 -7.3285 -7.3285 -7.0449 -7.0449 1.0895 1.0895 1.4819 1.4819 2.2369 2.2369 2.9613 2.9613 3.1661 3.1661 3.5354 3.5354 5.8380 5.8380 6.2181 6.2181 6.3315 6.3315 6.6749 6.6749 7.3075 7.3075 10.0790 10.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7742 0.7742 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2487-0.0947 ( 8081 PWs) bands (ev): -64.9395 -64.9395 -37.0307 -37.0307 -36.0772 -36.0772 -36.0342 -36.0342 -7.2900 -7.2900 -6.9927 -6.9927 0.9820 0.9820 1.4636 1.4636 2.0893 2.0893 2.8566 2.8566 3.0851 3.0851 3.5252 3.5252 5.7361 5.7361 6.2191 6.2191 6.3220 6.3220 6.8684 6.8684 7.2934 7.2934 9.7260 9.7260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7611 0.7611 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2487 0.0601 ( 8084 PWs) bands (ev): -64.9397 -64.9397 -37.0307 -37.0307 -36.0773 -36.0773 -36.0342 -36.0342 -7.3184 -7.3184 -6.9581 -6.9581 0.9135 0.9135 1.2620 1.2620 2.2522 2.2522 2.9035 2.9035 3.1900 3.1900 3.6037 3.6037 5.7151 5.7151 6.2072 6.2072 6.2882 6.2882 6.9574 6.9574 7.5557 7.5557 9.2236 9.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8840 0.8840 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2487-0.4044 ( 8094 PWs) bands (ev): -64.9402 -64.9402 -37.0308 -37.0308 -36.0773 -36.0773 -36.0343 -36.0343 -7.2712 -7.2712 -7.0103 -7.0103 0.7809 0.7809 1.2219 1.2219 2.5393 2.5393 2.9349 2.9349 3.2872 3.2872 3.5551 3.5551 5.6421 5.6421 6.2033 6.2033 6.2833 6.2833 6.9814 6.9814 7.5246 7.5246 8.9948 8.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9105 0.9105 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2487-0.2496 ( 8094 PWs) bands (ev): -64.9401 -64.9401 -37.0308 -37.0308 -36.0774 -36.0774 -36.0343 -36.0343 -7.2257 -7.2257 -7.0619 -7.0619 0.8316 0.8316 1.3878 1.3878 2.4783 2.4783 2.8181 2.8181 3.1699 3.1699 3.5028 3.5028 5.6647 5.6647 6.2149 6.2149 6.3188 6.3188 6.8738 6.8738 7.2828 7.2828 9.4744 9.4744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8121 0.8121 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0987-0.1263 ( 8089 PWs) bands (ev): -64.9401 -64.9401 -37.0305 -37.0305 -36.0774 -36.0774 -36.0335 -36.0335 -7.4056 -7.4056 -7.0510 -7.0510 1.2669 1.2669 1.6354 1.6354 2.1755 2.1755 2.6502 2.6502 3.0770 3.0770 3.6875 3.6875 5.8928 5.8928 6.2314 6.2314 6.3144 6.3144 6.8128 6.8128 7.0701 7.0701 10.4211 10.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5637 0.5637 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0987 0.0285 ( 8085 PWs) bands (ev): -64.9399 -64.9399 -37.0304 -37.0304 -36.0773 -36.0773 -36.0334 -36.0334 -7.4481 -7.4481 -7.0003 -7.0003 1.2101 1.2101 1.5648 1.5648 2.2206 2.2206 2.6349 2.6349 3.1428 3.1428 3.7166 3.7166 5.9290 5.9290 6.2031 6.2031 6.2846 6.2846 6.7992 6.7992 7.2833 7.2833 10.1867 10.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9117 0.9117 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0987-0.4360 ( 8090 PWs) bands (ev): -64.9402 -64.9402 -37.0305 -37.0305 -36.0774 -36.0774 -36.0334 -36.0334 -7.4006 -7.4006 -7.0549 -7.0549 1.1481 1.1481 1.3939 1.3939 2.4640 2.4640 2.8073 2.8073 3.1323 3.1323 3.7298 3.7298 5.8982 5.8982 6.1427 6.1427 6.2877 6.2877 6.8335 6.8335 7.2887 7.2887 9.9224 9.9224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0201 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0987-0.2812 ( 8090 PWs) bands (ev): -64.9402 -64.9402 -37.0305 -37.0305 -36.0774 -36.0774 -36.0334 -36.0334 -7.3380 -7.3380 -7.1257 -7.1257 1.2018 1.2018 1.4331 1.4331 2.4959 2.4959 2.7056 2.7056 3.2129 3.2129 3.6262 3.6262 5.8551 5.8551 6.1812 6.1812 6.3144 6.3144 6.8019 6.8019 7.1263 7.1263 10.0514 10.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9810 0.9810 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0513-0.1579 ( 8097 PWs) bands (ev): -64.9407 -64.9407 -37.0303 -37.0303 -36.0776 -36.0776 -36.0328 -36.0328 -7.4332 -7.4332 -7.1075 -7.1075 1.1757 1.1757 1.4520 1.4520 2.4539 2.4539 2.7812 2.7812 3.2063 3.2063 3.7364 3.7364 5.9086 5.9086 6.1357 6.1357 6.3051 6.3051 6.9022 6.9022 7.2452 7.2452 10.3122 10.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0513-0.0031 ( 8084 PWs) bands (ev): -64.9401 -64.9401 -37.0302 -37.0302 -36.0774 -36.0774 -36.0327 -36.0327 -7.4888 -7.4888 -7.0436 -7.0436 1.1541 1.1541 1.6887 1.6887 2.1658 2.1658 2.7669 2.7669 3.1622 3.1622 3.7355 3.7355 5.9174 5.9174 6.1759 6.1759 6.3248 6.3248 6.7913 6.7913 7.2570 7.2570 10.6795 10.6795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0513-0.4676 ( 8087 PWs) bands (ev): -64.9402 -64.9402 -37.0303 -37.0303 -36.0775 -36.0775 -36.0327 -36.0327 -7.4561 -7.4561 -7.0812 -7.0812 1.0183 1.0183 1.6793 1.6793 2.3608 2.3608 2.8664 2.8664 3.1248 3.1248 3.7696 3.7696 5.8532 5.8532 6.1585 6.1585 6.3489 6.3489 6.7557 6.7557 7.2647 7.2647 10.2907 10.2907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0513-0.3127 ( 8096 PWs) bands (ev): -64.9406 -64.9406 -37.0303 -37.0303 -36.0776 -36.0776 -36.0327 -36.0327 -7.3831 -7.3831 -7.1625 -7.1625 1.0473 1.0473 1.4499 1.4499 2.6514 2.6514 2.8991 2.8991 3.1951 3.1951 3.7053 3.7053 5.8448 5.8448 6.1222 6.1222 6.3296 6.3296 6.8289 6.8289 7.2992 7.2992 9.9364 9.9364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2013-0.1895 ( 8075 PWs) bands (ev): -64.9399 -64.9399 -37.0302 -37.0302 -36.0776 -36.0776 -36.0324 -36.0324 -7.3579 -7.3579 -7.1322 -7.1322 0.8689 0.8689 1.1949 1.1949 2.6597 2.6597 2.9620 2.9620 3.3516 3.3516 3.7540 3.7540 5.6160 5.6160 6.2024 6.2024 6.3150 6.3150 7.0787 7.0787 7.5385 7.5385 9.4179 9.4179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2013-0.0347 ( 8098 PWs) bands (ev): -64.9409 -64.9409 -37.0304 -37.0304 -36.0777 -36.0777 -36.0326 -36.0326 -7.4158 -7.4158 -7.0704 -7.0704 1.0397 1.0397 1.3898 1.3898 2.1701 2.1701 2.8980 2.8980 3.2586 3.2586 3.7792 3.7792 5.6734 5.6734 6.2033 6.2033 6.3311 6.3311 6.9698 6.9698 7.3902 7.3902 10.0245 10.0245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9104 0.9104 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2013-0.4991 ( 8094 PWs) bands (ev): -64.9406 -64.9406 -37.0303 -37.0303 -36.0776 -36.0776 -36.0327 -36.0327 -7.4041 -7.4041 -7.0836 -7.0836 0.8967 0.8967 1.5317 1.5317 2.2321 2.2321 2.9868 2.9868 3.1737 3.1737 3.7654 3.7654 5.6330 5.6330 6.2078 6.2078 6.3629 6.3629 6.8439 6.8439 7.4040 7.4040 9.9300 9.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8797 0.8797 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2013-0.3443 ( 8092 PWs) bands (ev): -64.9406 -64.9406 -37.0303 -37.0303 -36.0777 -36.0777 -36.0325 -36.0325 -7.3384 -7.3384 -7.1531 -7.1531 0.7521 0.7521 1.3113 1.3113 2.6930 2.6930 3.1158 3.1158 3.2192 3.2192 3.7683 3.7683 5.5559 5.5559 6.2068 6.2068 6.3410 6.3410 6.9386 6.9386 7.5430 7.5430 9.2204 9.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8874 0.8874 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8487 0.0316 ( 8100 PWs) bands (ev): -64.9410 -64.9410 -37.0306 -37.0306 -36.0778 -36.0778 -36.0332 -36.0332 -7.2190 -7.2190 -7.1143 -7.1143 0.7320 0.7320 1.1596 1.1596 2.5626 2.5626 2.7769 2.7769 3.1826 3.1826 3.5331 3.5331 5.8012 5.8012 6.2016 6.2016 6.2845 6.2845 7.0646 7.0646 7.3372 7.3372 9.5208 9.5208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9202 0.9202 0.0253 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8487 0.1864 ( 8084 PWs) bands (ev): -64.9402 -64.9402 -37.0305 -37.0305 -36.0776 -36.0776 -36.0331 -36.0331 -7.2637 -7.2637 -7.0708 -7.0708 0.9435 0.9435 1.2921 1.2921 2.3294 2.3294 2.7264 2.7264 2.9514 2.9514 3.3904 3.3904 5.8828 5.8828 6.2215 6.2215 6.2951 6.2951 6.9341 6.9341 7.2733 7.2733 10.2100 10.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7277 0.7277 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8487-0.2781 ( 8081 PWs) bands (ev): -64.9400 -64.9400 -37.0304 -37.0304 -36.0776 -36.0776 -36.0331 -36.0331 -7.2698 -7.2698 -7.0655 -7.0655 0.9771 0.9771 1.3924 1.3924 2.2337 2.2337 2.7835 2.7835 2.8586 2.8586 3.3151 3.3151 5.8883 5.8883 6.2307 6.2307 6.2989 6.2989 6.9167 6.9167 7.1592 7.1592 10.4554 10.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5750 0.5750 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8487-0.1232 ( 8085 PWs) bands (ev): -64.9402 -64.9402 -37.0305 -37.0305 -36.0777 -36.0777 -36.0330 -36.0330 -7.2294 -7.2294 -7.1047 -7.1047 0.7481 0.7481 1.2468 1.2468 2.5274 2.5274 2.7726 2.7726 3.0837 3.0837 3.4903 3.4903 5.8067 5.8067 6.2144 6.2144 6.2876 6.2876 6.9812 6.9812 7.2971 7.2971 9.6329 9.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8177 0.8177 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6987 0.0000 ( 8084 PWs) bands (ev): -64.9402 -64.9402 -37.0308 -37.0308 -36.0776 -36.0776 -36.0339 -36.0339 -7.1085 -7.1085 -7.0489 -7.0489 0.9163 0.9163 1.2854 1.2854 1.9024 1.9024 2.3401 2.3401 3.1760 3.1760 3.3936 3.3936 6.0157 6.0157 6.1918 6.1918 6.2541 6.2541 6.9079 6.9079 7.2107 7.2107 10.0104 10.0104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9595 0.9595 0.1950 0.1950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6987 0.1548 ( 8086 PWs) bands (ev): -64.9402 -64.9402 -37.0308 -37.0308 -36.0776 -36.0776 -36.0339 -36.0339 -7.1242 -7.1242 -7.0349 -7.0349 1.0431 1.0431 1.3057 1.3057 1.9608 1.9608 2.3127 2.3127 3.0234 3.0234 3.1937 3.1937 6.0509 6.0509 6.2095 6.2095 6.2837 6.2837 6.8666 6.8666 7.1505 7.1505 10.2050 10.2050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8653 0.8653 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6987-0.3097 ( 8080 PWs) bands (ev): -64.9399 -64.9399 -37.0307 -37.0307 -36.0775 -36.0775 -36.0339 -36.0339 -7.1361 -7.1361 -7.0249 -7.0249 1.1946 1.1946 1.3566 1.3566 1.9154 1.9154 2.3927 2.3927 2.8310 2.8310 2.9884 2.9884 6.0765 6.0765 6.2362 6.2362 6.3053 6.3053 6.9081 6.9081 6.9885 6.9885 10.5328 10.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4752 0.4752 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6987-0.1548 ( 8086 PWs) bands (ev): -64.9402 -64.9402 -37.0308 -37.0308 -36.0776 -36.0776 -36.0339 -36.0339 -7.1242 -7.1242 -7.0349 -7.0349 1.0431 1.0431 1.3057 1.3057 1.9608 1.9608 2.3127 2.3127 3.0234 3.0234 3.1937 3.1937 6.0509 6.0509 6.2095 6.2095 6.2837 6.2837 6.8666 6.8666 7.1505 7.1505 10.2050 10.2050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8652 0.8652 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5487-0.0316 ( 8077 PWs) bands (ev): -64.9396 -64.9396 -37.0309 -37.0309 -36.0774 -36.0774 -36.0345 -36.0345 -7.0870 -7.0870 -6.9791 -6.9791 0.8917 0.8917 1.3497 1.3497 1.9380 1.9380 2.2036 2.2036 3.1017 3.1017 3.2226 3.2226 5.9683 5.9683 6.2247 6.2247 6.2834 6.2834 6.7203 6.7203 7.4058 7.4058 10.0365 10.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6777 0.6777 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5487 0.1232 ( 8070 PWs) bands (ev): -64.9393 -64.9393 -37.0309 -37.0309 -36.0774 -36.0774 -36.0344 -36.0344 -7.1027 -7.1027 -6.9619 -6.9619 0.8179 0.8179 1.3076 1.3076 1.9380 1.9380 2.3592 2.3592 3.0974 3.0974 3.2607 3.2607 5.9373 5.9373 6.2229 6.2229 6.2842 6.2842 6.7848 6.7848 7.4112 7.4112 9.5938 9.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7058 0.7058 0.0259 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5487-0.3412 ( 8063 PWs) bands (ev): -64.9389 -64.9389 -37.0308 -37.0308 -36.0773 -36.0773 -36.0344 -36.0344 -7.0962 -7.0962 -6.9703 -6.9703 0.8558 0.8558 1.3225 1.3225 1.9888 1.9888 2.4490 2.4490 2.9428 2.9428 3.1391 3.1391 5.9558 5.9558 6.2430 6.2430 6.2989 6.2989 6.8549 6.8549 7.2500 7.2500 9.7874 9.7874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3538 0.3538 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5487-0.1864 ( 8060 PWs) bands (ev): -64.9387 -64.9387 -37.0308 -37.0308 -36.0773 -36.0773 -36.0344 -36.0344 -7.0779 -7.0779 -6.9901 -6.9901 0.9352 0.9352 1.3608 1.3608 1.9862 1.9862 2.2899 2.2899 2.8679 2.8679 3.1910 3.1910 5.9823 5.9823 6.2422 6.2422 6.3046 6.3046 6.7735 6.7735 7.2722 7.2722 10.0557 10.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3675 0.3675 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3987-0.0632 ( 8074 PWs) bands (ev): -64.9392 -64.9392 -37.0309 -37.0309 -36.0772 -36.0772 -36.0347 -36.0347 -7.1549 -7.1549 -6.9638 -6.9638 0.7521 0.7521 1.3714 1.3714 2.1763 2.1763 2.5985 2.5985 3.0805 3.0805 3.2310 3.2310 5.8289 5.8289 6.2131 6.2131 6.2783 6.2783 6.7590 6.7590 7.5251 7.5251 9.7754 9.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8312 0.8312 0.0394 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3987 0.0917 ( 8089 PWs) bands (ev): -64.9399 -64.9399 -37.0310 -37.0310 -36.0774 -36.0774 -36.0347 -36.0347 -7.1766 -7.1766 -6.9376 -6.9376 0.6326 0.6326 1.2406 1.2406 2.3075 2.3075 2.7220 2.7220 3.1217 3.1217 3.3654 3.3654 5.7644 5.7644 6.2015 6.2015 6.2715 6.2715 6.8439 6.8439 7.7092 7.7092 9.1363 9.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9207 0.9207 0.0634 0.0634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3987-0.3728 ( 8089 PWs) bands (ev): -64.9400 -64.9400 -37.0310 -37.0310 -36.0774 -36.0774 -36.0348 -36.0348 -7.1472 -7.1472 -6.9693 -6.9693 0.5845 0.5845 1.2117 1.2117 2.4202 2.4202 2.7592 2.7592 3.2016 3.2016 3.3187 3.3187 5.7353 5.7353 6.2018 6.2018 6.2661 6.2661 6.9275 6.9275 7.5406 7.5406 9.0529 9.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9190 0.9190 0.0916 0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3987-0.2180 ( 8082 PWs) bands (ev): -64.9396 -64.9396 -37.0309 -37.0309 -36.0772 -36.0772 -36.0348 -36.0348 -7.1132 -7.1132 -7.0078 -7.0078 0.6960 0.6960 1.3144 1.3144 2.4004 2.4004 2.6021 2.6021 3.0510 3.0510 3.2399 3.2399 5.8065 5.8065 6.2121 6.2121 6.2688 6.2688 6.8420 6.8420 7.3862 7.3862 9.7391 9.7391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8415 0.8415 0.0763 0.0763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3317 0.1263 ( 8084 PWs) bands (ev): -64.9396 -64.9396 -37.0309 -37.0309 -36.0773 -36.0773 -36.0348 -36.0348 -7.1073 -7.1073 -7.0136 -7.0136 0.6555 0.6555 1.3438 1.3438 2.4747 2.4747 2.5285 2.5285 3.0228 3.0228 3.3360 3.3360 5.6966 5.6966 6.1965 6.1965 6.2595 6.2595 6.9287 6.9287 7.4052 7.4052 9.7481 9.7481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9436 0.9436 0.1401 0.1401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3317 0.2812 ( 8095 PWs) bands (ev): -64.9402 -64.9402 -37.0310 -37.0310 -36.0774 -36.0774 -36.0348 -36.0348 -7.1440 -7.1440 -6.9725 -6.9725 0.5444 0.5444 1.2345 1.2345 2.4922 2.4922 2.7372 2.7372 3.1724 3.1724 3.3568 3.3568 5.6436 5.6436 6.1966 6.1966 6.2597 6.2597 6.9930 6.9930 7.5463 7.5463 9.0612 9.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9433 0.9433 0.1384 0.1384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3317-0.1833 ( 8096 PWs) bands (ev): -64.9403 -64.9403 -37.0310 -37.0310 -36.0774 -36.0774 -36.0348 -36.0348 -7.1679 -7.1679 -6.9440 -6.9440 0.4531 0.4531 1.1288 1.1288 2.5603 2.5603 2.8475 2.8475 3.3480 3.3480 3.3939 3.3939 5.5781 5.5781 6.1989 6.1989 6.2621 6.2621 7.0610 7.0610 7.7480 7.7480 8.6417 8.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9334 0.9334 0.1189 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4817 0.0947 ( 8058 PWs) bands (ev): -64.9385 -64.9385 -37.0307 -37.0307 -36.0771 -36.0771 -36.0343 -36.0343 -7.1454 -7.1454 -7.0145 -7.0145 0.8412 0.8412 1.4029 1.4029 2.2732 2.2732 2.4681 2.4681 2.9337 2.9337 3.3436 3.3436 5.8459 5.8459 6.2146 6.2146 6.2872 6.2872 6.8425 6.8425 7.2777 7.2777 10.0091 10.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8155 0.8155 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4817 0.2496 ( 8082 PWs) bands (ev): -64.9397 -64.9397 -37.0308 -37.0308 -36.0774 -36.0774 -36.0344 -36.0344 -7.1914 -7.1914 -6.9649 -6.9649 0.8366 0.8366 1.3484 1.3484 2.2711 2.2711 2.5923 2.5923 2.8260 2.8260 3.3802 3.3802 5.8634 5.8634 6.2125 6.2125 6.2863 6.2863 6.8759 6.8759 7.3699 7.3699 9.7552 9.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8381 0.8381 0.0222 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4817-0.2149 ( 8082 PWs) bands (ev): -64.9397 -64.9397 -37.0308 -37.0308 -36.0774 -36.0774 -36.0344 -36.0344 -7.1963 -7.1963 -6.9566 -6.9566 0.6943 0.6943 1.2091 1.2091 2.3363 2.3363 2.7615 2.7615 3.0626 3.0626 3.4216 3.4216 5.7925 5.7925 6.2102 6.2102 6.2607 6.2607 6.9409 6.9409 7.5166 7.5166 9.1496 9.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8591 0.8591 0.1296 0.1296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4817-0.0601 ( 8076 PWs) bands (ev): -64.9394 -64.9394 -37.0308 -37.0308 -36.0774 -36.0774 -36.0343 -36.0343 -7.1545 -7.1545 -7.0021 -7.0021 0.6944 0.6944 1.2571 1.2571 2.3950 2.3950 2.5764 2.5764 3.1926 3.1926 3.3806 3.3806 5.7715 5.7715 6.2107 6.2107 6.2586 6.2586 6.8756 6.8756 7.4537 7.4537 9.2496 9.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8550 0.8550 0.1482 0.1482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6317 0.0632 ( 8081 PWs) bands (ev): -64.9399 -64.9399 -37.0306 -37.0306 -36.0775 -36.0775 -36.0337 -36.0337 -7.1998 -7.1998 -7.0500 -7.0500 1.0816 1.0816 1.3475 1.3475 2.0766 2.0766 2.4209 2.4209 3.0297 3.0297 3.4263 3.4263 6.0310 6.0310 6.1850 6.1850 6.2538 6.2538 6.8488 6.8488 7.1781 7.1781 10.3669 10.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9750 0.9750 0.1989 0.1989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6317 0.2180 ( 8080 PWs) bands (ev): -64.9398 -64.9398 -37.0306 -37.0306 -36.0774 -36.0774 -36.0338 -36.0338 -7.2465 -7.2465 -7.0018 -7.0018 1.2325 1.2325 1.4491 1.4491 2.0642 2.0642 2.3733 2.3733 2.6964 2.6964 3.3569 3.3569 6.0659 6.0659 6.2263 6.2263 6.2828 6.2828 6.7460 6.7460 7.2341 7.2341 10.5022 10.5022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6523 0.6523 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6317-0.2465 ( 8078 PWs) bands (ev): -64.9397 -64.9397 -37.0306 -37.0306 -36.0774 -36.0774 -36.0337 -36.0337 -7.2466 -7.2466 -7.0004 -7.0004 1.1356 1.1356 1.3203 1.3203 2.1011 2.1011 2.6017 2.6017 2.7843 2.7843 3.3455 3.3455 6.0654 6.0654 6.1867 6.1867 6.2557 6.2557 6.8406 6.8406 7.1772 7.1772 10.2960 10.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9718 0.9718 0.1770 0.1770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6317-0.0917 ( 8083 PWs) bands (ev): -64.9400 -64.9400 -37.0307 -37.0307 -36.0775 -36.0775 -36.0337 -36.0337 -7.2004 -7.2004 -7.0481 -7.0481 0.9989 0.9989 1.2433 1.2433 2.1940 2.1940 2.4813 2.4813 3.0961 3.0961 3.4986 3.4986 6.0271 6.0271 6.1332 6.1332 6.2472 6.2472 6.8616 6.8616 7.2289 7.2289 10.0034 10.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.2880 0.2880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7817 0.0316 ( 8100 PWs) bands (ev): -64.9410 -64.9410 -37.0306 -37.0306 -36.0778 -36.0778 -36.0332 -36.0332 -7.2190 -7.2190 -7.1143 -7.1143 0.7320 0.7320 1.1596 1.1596 2.5626 2.5626 2.7769 2.7769 3.1826 3.1826 3.5331 3.5331 5.8012 5.8012 6.2016 6.2016 6.2845 6.2845 7.0646 7.0646 7.3372 7.3372 9.5208 9.5208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9202 0.9202 0.0253 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7817 0.1864 ( 8084 PWs) bands (ev): -64.9402 -64.9402 -37.0305 -37.0305 -36.0776 -36.0776 -36.0331 -36.0331 -7.2637 -7.2637 -7.0708 -7.0708 0.9435 0.9435 1.2921 1.2921 2.3294 2.3294 2.7264 2.7264 2.9514 2.9514 3.3904 3.3904 5.8829 5.8829 6.2215 6.2215 6.2951 6.2951 6.9341 6.9341 7.2733 7.2733 10.2100 10.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7279 0.7279 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7817-0.2781 ( 8081 PWs) bands (ev): -64.9400 -64.9400 -37.0304 -37.0304 -36.0776 -36.0776 -36.0331 -36.0331 -7.2698 -7.2698 -7.0655 -7.0655 0.9771 0.9771 1.3924 1.3924 2.2337 2.2337 2.7835 2.7835 2.8586 2.8586 3.3151 3.3151 5.8883 5.8883 6.2307 6.2307 6.2989 6.2989 6.9166 6.9166 7.1592 7.1592 10.4554 10.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5751 0.5751 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7817-0.1232 ( 8085 PWs) bands (ev): -64.9402 -64.9402 -37.0305 -37.0305 -36.0777 -36.0777 -36.0330 -36.0330 -7.2294 -7.2294 -7.1047 -7.1047 0.7481 0.7481 1.2468 1.2468 2.5274 2.5274 2.7726 2.7726 3.0837 3.0837 3.4903 3.4903 5.8067 5.8067 6.2144 6.2144 6.2876 6.2876 6.9812 6.9812 7.2971 7.2971 9.6329 9.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8178 0.8178 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2683 0.2526 ( 8116 PWs) bands (ev): -64.9418 -64.9418 -37.0306 -37.0306 -36.0780 -36.0780 -36.0329 -36.0329 -7.2072 -7.2072 -7.1588 -7.1588 0.5477 0.5477 1.0474 1.0474 2.8005 2.8005 3.0314 3.0314 3.3071 3.3071 3.6519 3.6519 5.5291 5.5291 6.2192 6.2192 6.3136 6.3136 7.1745 7.1745 7.5958 7.5958 8.9707 8.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7595 0.7595 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2683 0.4075 ( 8088 PWs) bands (ev): -64.9404 -64.9404 -37.0304 -37.0304 -36.0778 -36.0778 -36.0328 -36.0328 -7.2448 -7.2448 -7.1235 -7.1235 0.6865 0.6865 1.1724 1.1724 2.5672 2.5672 2.9374 2.9374 3.1395 3.1395 3.6203 3.6203 5.5989 5.5989 6.2221 6.2221 6.3149 6.3149 7.0540 7.0540 7.4780 7.4780 9.4283 9.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7177 0.7177 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2683-0.0570 ( 8070 PWs) bands (ev): -64.9395 -64.9395 -37.0303 -37.0303 -36.0776 -36.0776 -36.0326 -36.0326 -7.2675 -7.2675 -7.1031 -7.1031 0.8781 0.8781 1.3099 1.3099 2.2655 2.2655 2.8457 2.8457 2.9649 2.9649 3.6233 3.6233 5.6526 5.6526 6.2241 6.2241 6.3184 6.3184 6.9648 6.9648 7.3721 7.3721 10.1358 10.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6869 0.6869 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2348 ev ! total energy = -237.97606761 Ry Harris-Foulkes estimate = -237.97606761 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.80743932 Ry hartree contribution = 89.13382234 Ry xc contribution = -51.24634125 Ry ewald contribution = -113.05527577 Ry smearing contrib. (-TS) = -0.00083361 Ry convergence has been achieved in 13 iterations Writing output data file CrI2.save init_run : 13.39s CPU 7.02s WALL ( 1 calls) electrons : 533.46s CPU 276.19s WALL ( 1 calls) Called by init_run: wfcinit : 12.70s CPU 6.59s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 451.74s CPU 233.58s WALL ( 13 calls) sum_band : 79.02s CPU 41.12s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.06s WALL ( 14 calls) newd : 2.34s CPU 1.26s WALL ( 14 calls) mix_rho : 0.08s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.87s CPU 0.47s WALL ( 3564 calls) cegterg : 439.40s CPU 227.46s WALL ( 1716 calls) Called by sum_band: sum_band:bec : 11.85s CPU 5.93s WALL ( 1716 calls) addusdens : 0.44s CPU 0.29s WALL ( 13 calls) Called by *egterg: h_psi : 314.64s CPU 163.80s WALL ( 5763 calls) s_psi : 6.85s CPU 3.41s WALL ( 5763 calls) g_psi : 0.29s CPU 0.13s WALL ( 3915 calls) cdiaghg : 102.62s CPU 51.83s WALL ( 5631 calls) cegterg:over : 10.19s CPU 5.28s WALL ( 3915 calls) cegterg:upda : 5.84s CPU 3.23s WALL ( 3915 calls) cegterg:last : 2.72s CPU 1.55s WALL ( 1716 calls) cdiaghg:chol : 4.60s CPU 2.33s WALL ( 5631 calls) cdiaghg:inve : 0.90s CPU 0.45s WALL ( 5631 calls) cdiaghg:para : 6.23s CPU 3.05s WALL ( 11262 calls) Called by h_psi: h_psi:vloc : 293.89s CPU 153.32s WALL ( 5763 calls) h_psi:vnl : 20.48s CPU 10.33s WALL ( 5763 calls) add_vuspsi : 11.69s CPU 5.92s WALL ( 5763 calls) General routines calbec : 11.67s CPU 5.92s WALL ( 7479 calls) fft : 0.38s CPU 0.21s WALL ( 262 calls) fftw : 345.28s CPU 180.21s WALL ( 722236 calls) Parallel routines fft_scatter : 214.34s CPU 111.87s WALL ( 722498 calls) PWSCF : 9m18.14s CPU 4m58.34s WALL This run was terminated on: 2:58:13 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=