Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:25:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 31 9 2750 983 173 Max 63 32 10 2753 1000 180 Sum 2237 1123 355 99035 35725 6365 bravais-lattice index = 14 lattice parameter (alat) = 10.0902 a.u. unit-cell volume = 727.3158 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 10.090214 celldm(2)= 1.000000 celldm(3)= 1.033615 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.728584 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.728584 0.684957 0.000000 ) a(3) = ( 0.000000 0.000000 1.033615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.063694 -0.000000 ) b(2) = ( 0.000000 1.459947 -0.000000 ) b(3) = ( 0.000000 0.000000 0.967478 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Sc 11.00 44.95590 Sc( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5168076 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5168076 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 102 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1934956), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3869912), wk = 0.0062500 k( 4) = ( 0.0000000 0.1824933 -0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1824933 0.1934956), wk = 0.0125000 k( 6) = ( 0.0000000 0.1824933 0.3869912), wk = 0.0125000 k( 7) = ( 0.0000000 0.3649866 -0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.3649866 0.1934956), wk = 0.0125000 k( 9) = ( 0.0000000 0.3649866 0.3869912), wk = 0.0125000 k( 10) = ( 0.0000000 0.5474800 -0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.5474800 0.1934956), wk = 0.0125000 k( 12) = ( 0.0000000 0.5474800 0.3869912), wk = 0.0125000 k( 13) = ( 0.0000000 -0.7299733 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.7299733 0.1934956), wk = 0.0062500 k( 15) = ( 0.0000000 -0.7299733 0.3869912), wk = 0.0062500 k( 16) = ( 0.1250000 0.1329617 -0.0000000), wk = 0.0062500 k( 17) = ( 0.1250000 0.1329617 0.1934956), wk = 0.0125000 k( 18) = ( 0.1250000 0.1329617 0.3869912), wk = 0.0125000 k( 19) = ( 0.1250000 0.3154550 -0.0000000), wk = 0.0062500 k( 20) = ( 0.1250000 0.3154550 0.1934956), wk = 0.0125000 k( 21) = ( 0.1250000 0.3154550 0.3869912), wk = 0.0125000 k( 22) = ( 0.1250000 0.4979483 -0.0000000), wk = 0.0062500 k( 23) = ( 0.1250000 0.4979483 0.1934956), wk = 0.0125000 k( 24) = ( 0.1250000 0.4979483 0.3869912), wk = 0.0125000 k( 25) = ( 0.1250000 0.6804416 -0.0000000), wk = 0.0062500 k( 26) = ( 0.1250000 0.6804416 0.1934956), wk = 0.0125000 k( 27) = ( 0.1250000 0.6804416 0.3869912), wk = 0.0125000 k( 28) = ( 0.1250000 -0.5970116 0.0000000), wk = 0.0062500 k( 29) = ( 0.1250000 -0.5970116 0.1934956), wk = 0.0125000 k( 30) = ( 0.1250000 -0.5970116 0.3869912), wk = 0.0125000 k( 31) = ( 0.1250000 -0.4145183 0.0000000), wk = 0.0062500 k( 32) = ( 0.1250000 -0.4145183 0.1934956), wk = 0.0125000 k( 33) = ( 0.1250000 -0.4145183 0.3869912), wk = 0.0125000 k( 34) = ( 0.1250000 -0.2320249 0.0000000), wk = 0.0062500 k( 35) = ( 0.1250000 -0.2320249 0.1934956), wk = 0.0125000 k( 36) = ( 0.1250000 -0.2320249 0.3869912), wk = 0.0125000 k( 37) = ( 0.1250000 -0.0495316 -0.0000000), wk = 0.0062500 k( 38) = ( 0.1250000 -0.0495316 0.1934956), wk = 0.0125000 k( 39) = ( 0.1250000 -0.0495316 0.3869912), wk = 0.0125000 k( 40) = ( 0.2500000 0.2659234 -0.0000000), wk = 0.0062500 k( 41) = ( 0.2500000 0.2659234 0.1934956), wk = 0.0125000 k( 42) = ( 0.2500000 0.2659234 0.3869912), wk = 0.0125000 k( 43) = ( 0.2500000 0.4484167 -0.0000000), wk = 0.0062500 k( 44) = ( 0.2500000 0.4484167 0.1934956), wk = 0.0125000 k( 45) = ( 0.2500000 0.4484167 0.3869912), wk = 0.0125000 k( 46) = ( 0.2500000 0.6309100 -0.0000000), wk = 0.0062500 k( 47) = ( 0.2500000 0.6309100 0.1934956), wk = 0.0125000 k( 48) = ( 0.2500000 0.6309100 0.3869912), wk = 0.0125000 k( 49) = ( 0.2500000 0.8134033 -0.0000000), wk = 0.0062500 k( 50) = ( 0.2500000 0.8134033 0.1934956), wk = 0.0125000 k( 51) = ( 0.2500000 0.8134033 0.3869912), wk = 0.0125000 k( 52) = ( 0.2500000 -0.4640499 0.0000000), wk = 0.0062500 k( 53) = ( 0.2500000 -0.4640499 0.1934956), wk = 0.0125000 k( 54) = ( 0.2500000 -0.4640499 0.3869912), wk = 0.0125000 k( 55) = ( 0.2500000 -0.2815566 0.0000000), wk = 0.0062500 k( 56) = ( 0.2500000 -0.2815566 0.1934956), wk = 0.0125000 k( 57) = ( 0.2500000 -0.2815566 0.3869912), wk = 0.0125000 k( 58) = ( 0.2500000 -0.0990633 -0.0000000), wk = 0.0062500 k( 59) = ( 0.2500000 -0.0990633 0.1934956), wk = 0.0125000 k( 60) = ( 0.2500000 -0.0990633 0.3869912), wk = 0.0125000 k( 61) = ( 0.2500000 0.0834301 -0.0000000), wk = 0.0062500 k( 62) = ( 0.2500000 0.0834301 0.1934956), wk = 0.0125000 k( 63) = ( 0.2500000 0.0834301 0.3869912), wk = 0.0125000 k( 64) = ( 0.3750000 0.3988851 -0.0000000), wk = 0.0062500 k( 65) = ( 0.3750000 0.3988851 0.1934956), wk = 0.0125000 k( 66) = ( 0.3750000 0.3988851 0.3869912), wk = 0.0125000 k( 67) = ( 0.3750000 0.5813784 -0.0000000), wk = 0.0062500 k( 68) = ( 0.3750000 0.5813784 0.1934956), wk = 0.0125000 k( 69) = ( 0.3750000 0.5813784 0.3869912), wk = 0.0125000 k( 70) = ( 0.3750000 0.7638717 -0.0000000), wk = 0.0062500 k( 71) = ( 0.3750000 0.7638717 0.1934956), wk = 0.0125000 k( 72) = ( 0.3750000 0.7638717 0.3869912), wk = 0.0125000 k( 73) = ( 0.3750000 0.9463650 -0.0000000), wk = 0.0062500 k( 74) = ( 0.3750000 0.9463650 0.1934956), wk = 0.0125000 k( 75) = ( 0.3750000 0.9463650 0.3869912), wk = 0.0125000 k( 76) = ( 0.3750000 -0.3310882 0.0000000), wk = 0.0062500 k( 77) = ( 0.3750000 -0.3310882 0.1934956), wk = 0.0125000 k( 78) = ( 0.3750000 -0.3310882 0.3869912), wk = 0.0125000 k( 79) = ( 0.3750000 -0.1485949 -0.0000000), wk = 0.0062500 k( 80) = ( 0.3750000 -0.1485949 0.1934956), wk = 0.0125000 k( 81) = ( 0.3750000 -0.1485949 0.3869912), wk = 0.0125000 k( 82) = ( 0.3750000 0.0338984 -0.0000000), wk = 0.0062500 k( 83) = ( 0.3750000 0.0338984 0.1934956), wk = 0.0125000 k( 84) = ( 0.3750000 0.0338984 0.3869912), wk = 0.0125000 k( 85) = ( 0.3750000 0.2163918 -0.0000000), wk = 0.0062500 k( 86) = ( 0.3750000 0.2163918 0.1934956), wk = 0.0125000 k( 87) = ( 0.3750000 0.2163918 0.3869912), wk = 0.0125000 k( 88) = ( -0.5000000 -0.5318468 0.0000000), wk = 0.0031250 k( 89) = ( -0.5000000 -0.5318468 0.1934956), wk = 0.0062500 k( 90) = ( -0.5000000 -0.5318468 0.3869912), wk = 0.0062500 k( 91) = ( -0.5000000 -0.3493534 0.0000000), wk = 0.0062500 k( 92) = ( -0.5000000 -0.3493534 0.1934956), wk = 0.0125000 k( 93) = ( -0.5000000 -0.3493534 0.3869912), wk = 0.0125000 k( 94) = ( -0.5000000 -0.1668601 0.0000000), wk = 0.0062500 k( 95) = ( -0.5000000 -0.1668601 0.1934956), wk = 0.0125000 k( 96) = ( -0.5000000 -0.1668601 0.3869912), wk = 0.0125000 k( 97) = ( -0.5000000 0.0156332 0.0000000), wk = 0.0062500 k( 98) = ( -0.5000000 0.0156332 0.1934956), wk = 0.0125000 k( 99) = ( -0.5000000 0.0156332 0.3869912), wk = 0.0125000 k( 100) = ( -0.5000000 -1.2618200 0.0000000), wk = 0.0031250 k( 101) = ( -0.5000000 -1.2618200 0.1934956), wk = 0.0062500 k( 102) = ( -0.5000000 -1.2618200 0.3869912), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0125000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0125000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0125000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0125000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0125000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0062500 k( 16) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0062500 k( 17) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0125000 k( 18) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0125000 k( 19) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0062500 k( 20) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0125000 k( 21) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0125000 k( 22) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0062500 k( 23) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0125000 k( 24) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0125000 k( 25) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0062500 k( 26) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0125000 k( 27) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0125000 k( 28) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0062500 k( 29) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0125000 k( 30) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0125000 k( 31) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0062500 k( 32) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0125000 k( 33) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0125000 k( 34) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0062500 k( 35) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0125000 k( 36) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0125000 k( 37) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0062500 k( 38) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0125000 k( 39) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0125000 k( 40) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0062500 k( 41) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0125000 k( 42) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0125000 k( 43) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0062500 k( 44) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0125000 k( 45) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0125000 k( 46) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 47) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0125000 k( 48) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0125000 k( 49) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0062500 k( 50) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0125000 k( 51) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0125000 k( 52) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0062500 k( 53) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0125000 k( 54) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0125000 k( 55) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0062500 k( 56) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0125000 k( 57) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0125000 k( 58) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0062500 k( 59) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0125000 k( 60) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0125000 k( 61) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0062500 k( 62) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0125000 k( 63) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0125000 k( 64) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0062500 k( 65) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0125000 k( 66) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0125000 k( 67) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0062500 k( 68) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0125000 k( 69) = ( 0.3750000 0.1250000 0.4000000), wk = 0.0125000 k( 70) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0062500 k( 71) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0125000 k( 72) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0125000 k( 73) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0062500 k( 74) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0125000 k( 75) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0125000 k( 76) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0062500 k( 77) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0125000 k( 78) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0125000 k( 79) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0062500 k( 80) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0125000 k( 81) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0125000 k( 82) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0062500 k( 83) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0125000 k( 84) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0125000 k( 85) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0062500 k( 86) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0125000 k( 87) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0125000 k( 88) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0031250 k( 89) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0062500 k( 90) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0062500 k( 91) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0062500 k( 92) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0125000 k( 93) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0125000 k( 94) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0062500 k( 95) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0125000 k( 96) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0125000 k( 97) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0062500 k( 98) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0125000 k( 99) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0125000 k( 100) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 101) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 102) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 Dense grid: 99035 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 35725 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 262, 44) NL pseudopotentials 0.33 Mb ( 131, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2752) G-vector shells 0.01 Mb ( 1369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 262, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.22 Mb ( 164, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.98894, renormalised to 36.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 61.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 6.4 total cpu time spent up to now is 35.0 secs total energy = -229.66256626 Ry Harris-Foulkes estimate = -229.70751187 Ry estimated scf accuracy < 0.08076230 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 5.4 total cpu time spent up to now is 52.0 secs total energy = -229.64898631 Ry Harris-Foulkes estimate = -229.72074365 Ry estimated scf accuracy < 0.16203706 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 5.0 total cpu time spent up to now is 66.0 secs total energy = -229.68680366 Ry Harris-Foulkes estimate = -229.69165994 Ry estimated scf accuracy < 0.01404165 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 4.3 total cpu time spent up to now is 78.6 secs total energy = -229.68858684 Ry Harris-Foulkes estimate = -229.68920794 Ry estimated scf accuracy < 0.00146548 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.07E-06, avg # of iterations = 7.0 total cpu time spent up to now is 96.3 secs total energy = -229.68922058 Ry Harris-Foulkes estimate = -229.68925008 Ry estimated scf accuracy < 0.00008171 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.27E-07, avg # of iterations = 4.0 total cpu time spent up to now is 107.9 secs total energy = -229.68922549 Ry Harris-Foulkes estimate = -229.68923474 Ry estimated scf accuracy < 0.00002381 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-08, avg # of iterations = 5.4 total cpu time spent up to now is 121.3 secs total energy = -229.68923463 Ry Harris-Foulkes estimate = -229.68923554 Ry estimated scf accuracy < 0.00000215 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 5.3 total cpu time spent up to now is 135.4 secs total energy = -229.68923523 Ry Harris-Foulkes estimate = -229.68923530 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 5.6 total cpu time spent up to now is 150.2 secs total energy = -229.68923536 Ry Harris-Foulkes estimate = -229.68923538 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.1 total cpu time spent up to now is 160.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4539 PWs) bands (ev): -39.9568 -39.9568 -39.9443 -39.9443 -18.9575 -18.9575 -18.9138 -18.9138 -18.4767 -18.4767 -18.4308 -18.4308 -18.4243 -18.4243 -18.3722 -18.3722 -1.8986 -1.8986 0.7655 0.7655 4.1302 4.1302 5.8130 5.8130 6.7790 6.7790 6.8364 6.8364 7.9599 7.9599 8.0416 8.0416 8.1807 8.1807 8.7731 8.7731 10.1146 10.1146 10.4959 10.4959 11.3501 11.3501 11.5746 11.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1935 ( 4508 PWs) bands (ev): -39.9556 -39.9556 -39.9455 -39.9455 -18.9535 -18.9535 -18.9181 -18.9181 -18.4721 -18.4721 -18.4371 -18.4371 -18.4176 -18.4176 -18.3775 -18.3775 -1.7209 -1.7209 0.3603 0.3603 4.4229 4.4229 5.9712 5.9712 6.9351 6.9351 7.1645 7.1645 7.2294 7.2294 7.8301 7.8301 8.4138 8.4138 8.8336 8.8336 10.1121 10.1121 10.6534 10.6534 11.1907 11.1907 11.4193 11.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3870 ( 4486 PWs) bands (ev): -39.9525 -39.9525 -39.9486 -39.9486 -18.9427 -18.9427 -18.9292 -18.9292 -18.4608 -18.4608 -18.4479 -18.4479 -18.4056 -18.4056 -18.3908 -18.3908 -1.2113 -1.2113 -0.4514 -0.4514 5.0971 5.0971 5.9210 5.9210 6.7062 6.7062 7.2451 7.2451 7.3295 7.3295 7.7837 7.7837 8.2093 8.2093 8.9893 8.9893 10.4730 10.4730 10.6729 10.6729 11.1019 11.1019 11.1614 11.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1825-0.0000 ( 4498 PWs) bands (ev): -39.9561 -39.9561 -39.9445 -39.9445 -18.9568 -18.9568 -18.9164 -18.9164 -18.4743 -18.4743 -18.4334 -18.4334 -18.4254 -18.4254 -18.3774 -18.3774 -1.7378 -1.7378 0.8691 0.8691 4.2574 4.2574 5.3153 5.3153 6.0294 6.0294 6.8824 6.8824 7.5294 7.5294 8.1006 8.1006 8.7651 8.7651 9.4395 9.4395 9.8058 9.8058 10.2620 10.2620 11.3049 11.3049 11.5598 11.5598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1825 0.1935 ( 4497 PWs) bands (ev): -39.9550 -39.9550 -39.9456 -39.9456 -18.9532 -18.9532 -18.9205 -18.9205 -18.4709 -18.4709 -18.4387 -18.4387 -18.4195 -18.4195 -18.3817 -18.3817 -1.5618 -1.5618 0.4827 0.4827 4.4657 4.4657 5.4335 5.4335 6.2963 6.2963 7.0511 7.0511 7.4282 7.4282 7.6170 7.6170 8.3436 8.3436 9.5331 9.5331 10.2300 10.2300 10.4182 10.4182 11.3210 11.3210 11.5320 11.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1825 0.3870 ( 4475 PWs) bands (ev): -39.9521 -39.9521 -39.9485 -39.9485 -18.9434 -18.9434 -18.9309 -18.9309 -18.4628 -18.4628 -18.4477 -18.4477 -18.4084 -18.4084 -18.3922 -18.3922 -1.0575 -1.0575 -0.3083 -0.3083 4.9982 4.9982 5.5072 5.5072 6.6658 6.6658 6.8513 6.8513 6.9468 6.9468 7.6131 7.6131 8.3058 8.3058 9.0954 9.0954 10.5550 10.5550 11.1156 11.1156 11.1550 11.1550 11.3528 11.3528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3650-0.0000 ( 4479 PWs) bands (ev): -39.9541 -39.9541 -39.9452 -39.9452 -18.9544 -18.9544 -18.9238 -18.9238 -18.4679 -18.4679 -18.4399 -18.4399 -18.4277 -18.4277 -18.3909 -18.3909 -1.2743 -1.2743 1.1491 1.1491 3.8332 3.8332 4.6354 4.6354 5.8616 5.8616 6.2878 6.2878 7.4901 7.4901 8.2482 8.2482 8.7244 8.7244 8.8671 8.8671 9.8646 9.8646 10.1670 10.1670 11.5343 11.5343 11.5808 11.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3650 0.1935 ( 4469 PWs) bands (ev): -39.9532 -39.9532 -39.9461 -39.9461 -18.9519 -18.9519 -18.9271 -18.9271 -18.4681 -18.4681 -18.4430 -18.4430 -18.4230 -18.4230 -18.3921 -18.3921 -1.1034 -1.1034 0.8208 0.8208 3.9685 3.9685 4.5815 4.5815 6.0927 6.0927 6.3833 6.3833 7.4128 7.4128 7.7692 7.7692 8.3060 8.3060 9.2986 9.2986 10.0924 10.0924 10.5921 10.5921 11.0372 11.0372 11.5605 11.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3650 0.3870 ( 4475 PWs) bands (ev): -39.9510 -39.9510 -39.9483 -39.9483 -18.9451 -18.9451 -18.9353 -18.9353 -18.4666 -18.4666 -18.4502 -18.4502 -18.4127 -18.4127 -18.3964 -18.3964 -0.6158 -0.6158 0.0983 0.0983 4.3229 4.3229 4.6173 4.6173 5.8997 5.8997 6.3289 6.3289 7.3471 7.3471 7.8419 7.8419 8.3015 8.3015 8.6713 8.6713 10.6764 10.6764 11.0518 11.0518 11.3440 11.3440 11.6751 11.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5475-0.0000 ( 4471 PWs) bands (ev): -39.9514 -39.9514 -39.9466 -39.9466 -18.9501 -18.9501 -18.9335 -18.9335 -18.4599 -18.4599 -18.4468 -18.4468 -18.4279 -18.4279 -18.4073 -18.4073 -0.5919 -0.5919 1.4882 1.4882 2.4766 2.4766 5.2175 5.2175 5.2760 5.2760 6.3331 6.3331 7.4893 7.4893 7.5709 7.5709 8.2512 8.2512 8.6063 8.6063 9.4948 9.4948 10.1818 10.1818 11.5806 11.5806 11.9475 11.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5475 0.1935 ( 4467 PWs) bands (ev): -39.9509 -39.9509 -39.9471 -39.9471 -18.9491 -18.9491 -18.9357 -18.9357 -18.4652 -18.4652 -18.4486 -18.4486 -18.4237 -18.4237 -18.4038 -18.4038 -0.4304 -0.4304 1.2571 1.2571 2.6280 2.6280 4.5228 4.5228 5.4905 5.4905 6.5845 6.5845 7.3849 7.3849 7.5896 7.5896 8.2858 8.2858 8.8138 8.8138 9.4639 9.4639 10.5069 10.5069 11.3395 11.3395 11.8093 11.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5475 0.3870 ( 4473 PWs) bands (ev): -39.9498 -39.9498 -39.9483 -39.9483 -18.9461 -18.9461 -18.9407 -18.9407 -18.4685 -18.4685 -18.4571 -18.4571 -18.4128 -18.4128 -18.4018 -18.4018 0.0251 0.0251 0.6678 0.6678 3.0795 3.0795 3.7648 3.7648 5.6964 5.6964 6.3384 6.3384 7.2877 7.2877 7.7258 7.7258 8.3156 8.3156 8.6349 8.6349 10.5051 10.5051 10.9247 10.9247 11.2682 11.2682 11.5821 11.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7300 0.0000 ( 4450 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9440 -18.9440 -18.9418 -18.9418 -18.4545 -18.4545 -18.4514 -18.4514 -18.4218 -18.4218 -18.4205 -18.4205 -0.1106 -0.1106 1.5783 1.5783 1.8545 1.8545 4.9006 4.9006 5.7396 5.7396 6.6467 6.6467 6.8586 6.8586 7.5316 7.5316 7.6883 7.6883 8.7323 8.7323 9.3073 9.3073 10.2138 10.2138 11.6291 11.6291 12.1817 12.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7300 0.1935 ( 4456 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9446 -18.9446 -18.9427 -18.9427 -18.4636 -18.4636 -18.4518 -18.4518 -18.4214 -18.4214 -18.4105 -18.4105 0.0405 0.0405 1.4760 1.4760 1.9531 1.9531 4.2635 4.2635 5.5928 5.5928 6.4741 6.4741 7.2065 7.2065 7.9815 7.9815 8.2438 8.2438 8.3015 8.3015 9.1952 9.1952 10.5089 10.5089 11.6167 11.6168 11.9262 11.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7300 0.3870 ( 4466 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9452 -18.9452 -18.9443 -18.9443 -18.4676 -18.4676 -18.4622 -18.4622 -18.4105 -18.4105 -18.4056 -18.4056 0.4592 0.4592 1.0219 1.0219 2.4356 2.4356 3.2495 3.2495 5.7877 5.7877 6.4097 6.4097 6.9882 6.9882 7.5114 7.5114 8.5205 8.5205 8.8292 8.8292 10.0836 10.0836 11.0141 11.0141 11.1471 11.1471 11.5912 11.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1330-0.0000 ( 4498 PWs) bands (ev): -39.9561 -39.9561 -39.9445 -39.9445 -18.9568 -18.9568 -18.9164 -18.9164 -18.4743 -18.4743 -18.4334 -18.4334 -18.4254 -18.4254 -18.3774 -18.3774 -1.7378 -1.7378 0.8691 0.8691 4.2574 4.2574 5.3153 5.3153 6.0294 6.0294 6.8824 6.8824 7.5294 7.5294 8.1006 8.1006 8.7651 8.7651 9.4395 9.4395 9.8058 9.8058 10.2620 10.2620 11.3049 11.3049 11.5598 11.5598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1330 0.1935 ( 4497 PWs) bands (ev): -39.9550 -39.9550 -39.9456 -39.9456 -18.9532 -18.9532 -18.9205 -18.9205 -18.4709 -18.4709 -18.4387 -18.4387 -18.4195 -18.4195 -18.3817 -18.3817 -1.5618 -1.5618 0.4827 0.4827 4.4657 4.4657 5.4335 5.4335 6.2963 6.2963 7.0511 7.0511 7.4282 7.4282 7.6170 7.6170 8.3436 8.3436 9.5331 9.5331 10.2300 10.2300 10.4182 10.4182 11.3210 11.3210 11.5320 11.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1330 0.3870 ( 4475 PWs) bands (ev): -39.9521 -39.9521 -39.9485 -39.9485 -18.9434 -18.9434 -18.9309 -18.9309 -18.4628 -18.4628 -18.4477 -18.4477 -18.4084 -18.4084 -18.3922 -18.3922 -1.0575 -1.0575 -0.3083 -0.3083 4.9982 4.9982 5.5072 5.5072 6.6658 6.6658 6.8513 6.8513 6.9468 6.9468 7.6131 7.6131 8.3058 8.3058 9.0954 9.0954 10.5550 10.5550 11.1156 11.1157 11.1550 11.1550 11.3528 11.3528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3155-0.0000 ( 4489 PWs) bands (ev): -39.9541 -39.9541 -39.9452 -39.9452 -18.9547 -18.9547 -18.9232 -18.9232 -18.4683 -18.4683 -18.4393 -18.4393 -18.4275 -18.4275 -18.3908 -18.3908 -1.3333 -1.3333 1.1768 1.1768 3.8743 3.8743 4.6221 4.6221 6.0062 6.0062 6.3281 6.3281 7.2891 7.2891 8.4659 8.4659 8.8543 8.8543 8.8865 8.8865 9.7025 9.7025 10.3109 10.3109 11.4259 11.4260 11.5679 11.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3155 0.1935 ( 4475 PWs) bands (ev): -39.9533 -39.9533 -39.9461 -39.9461 -18.9521 -18.9521 -18.9266 -18.9266 -18.4682 -18.4682 -18.4424 -18.4424 -18.4231 -18.4231 -18.3920 -18.3920 -1.1603 -1.1603 0.8195 0.8195 4.0097 4.0097 4.6895 4.6895 6.0716 6.0716 6.4815 6.4815 7.5065 7.5065 7.8944 7.8944 8.0873 8.0873 9.3055 9.3055 10.0682 10.0682 10.7472 10.7472 10.8492 10.8492 11.5151 11.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3155 0.3870 ( 4483 PWs) bands (ev): -39.9510 -39.9510 -39.9483 -39.9483 -18.9450 -18.9450 -18.9351 -18.9351 -18.4663 -18.4663 -18.4500 -18.4500 -18.4126 -18.4126 -18.3965 -18.3965 -0.6657 -0.6657 0.0641 0.0641 4.3669 4.3669 4.7141 4.7141 6.1577 6.1577 6.6704 6.6704 7.1900 7.1900 7.5247 7.5247 8.1464 8.1464 8.6264 8.6264 10.5947 10.5947 11.1189 11.1189 11.4683 11.4683 11.6545 11.6545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4979-0.0000 ( 4478 PWs) bands (ev): -39.9515 -39.9515 -39.9466 -39.9466 -18.9505 -18.9505 -18.9328 -18.9328 -18.4606 -18.4606 -18.4460 -18.4460 -18.4276 -18.4276 -18.4073 -18.4073 -0.6801 -0.6801 1.5386 1.5386 2.5419 2.5419 5.1066 5.1066 5.2086 5.2086 6.5617 6.5617 7.4745 7.4745 7.6940 7.6940 8.4186 8.4186 8.8688 8.8688 9.1863 9.1863 10.4189 10.4189 11.4500 11.4500 11.7955 11.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4979 0.1935 ( 4457 PWs) bands (ev): -39.9510 -39.9510 -39.9470 -39.9470 -18.9494 -18.9494 -18.9350 -18.9350 -18.4654 -18.4654 -18.4479 -18.4479 -18.4237 -18.4237 -18.4037 -18.4037 -0.5146 -0.5146 1.2692 1.2692 2.6934 2.6934 4.4423 4.4423 5.7104 5.7104 6.6808 6.6808 7.1495 7.1495 7.9381 7.9381 8.4606 8.4606 8.6519 8.6519 9.3951 9.3951 10.6835 10.6835 10.9656 10.9656 11.8140 11.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4979 0.3870 ( 4479 PWs) bands (ev): -39.9498 -39.9498 -39.9483 -39.9483 -18.9461 -18.9461 -18.9404 -18.9404 -18.4679 -18.4679 -18.4572 -18.4572 -18.4125 -18.4125 -18.4021 -18.4021 -0.0457 -0.0457 0.6262 0.6262 3.1282 3.1282 3.7624 3.7624 6.0810 6.0810 6.6573 6.6573 7.2686 7.2686 7.6663 7.6663 8.0600 8.0600 8.3002 8.3002 10.6248 10.6248 10.9045 10.9045 11.2924 11.2924 11.6433 11.6433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6804-0.0000 ( 4456 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9440 -18.9440 -18.9418 -18.9418 -18.4546 -18.4546 -18.4513 -18.4513 -18.4217 -18.4217 -18.4207 -18.4207 -0.1134 -0.1134 1.6090 1.6090 1.8319 1.8319 4.8634 4.8634 5.7359 5.7359 6.6990 6.6990 6.8839 6.8839 7.2460 7.2460 8.0713 8.0713 8.5625 8.5625 9.5048 9.5048 10.1220 10.1220 11.6164 11.6164 12.1237 12.1237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6804 0.1935 ( 4460 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9446 -18.9446 -18.9426 -18.9426 -18.4637 -18.4637 -18.4517 -18.4517 -18.4214 -18.4214 -18.4105 -18.4105 0.0382 0.0382 1.4814 1.4814 1.9606 1.9606 4.2298 4.2298 5.5807 5.5807 6.5689 6.5689 7.0437 7.0437 7.9938 7.9938 8.2857 8.2857 8.4919 8.4919 9.1600 9.1600 10.4689 10.4689 11.5080 11.5080 11.9064 11.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.6804 0.3870 ( 4473 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9452 -18.9452 -18.9443 -18.9443 -18.4677 -18.4677 -18.4620 -18.4620 -18.4107 -18.4107 -18.4056 -18.4056 0.4579 0.4579 1.0216 1.0216 2.4491 2.4491 3.2481 3.2481 5.6871 5.6871 6.2974 6.2974 7.1853 7.1853 7.7651 7.7651 8.3761 8.3761 8.7755 8.7755 10.0392 10.0392 10.9022 10.9022 11.2975 11.2975 11.4868 11.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5970 0.0000 ( 4455 PWs) bands (ev): -39.9513 -39.9513 -39.9467 -39.9467 -18.9494 -18.9494 -18.9346 -18.9346 -18.4589 -18.4589 -18.4480 -18.4480 -18.4283 -18.4283 -18.4075 -18.4075 -0.4521 -0.4521 1.3979 1.3979 2.3958 2.3958 5.2807 5.2807 5.4270 5.4270 6.1673 6.1673 7.1278 7.1278 7.4612 7.4612 8.2470 8.2470 8.4660 8.4660 9.9169 9.9169 9.9734 9.9734 11.7559 11.7560 11.7835 11.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5970 0.1935 ( 4463 PWs) bands (ev): -39.9509 -39.9509 -39.9471 -39.9471 -18.9486 -18.9486 -18.9366 -18.9366 -18.4649 -18.4649 -18.4494 -18.4494 -18.4236 -18.4236 -18.4040 -18.4040 -0.2975 -0.2975 1.2244 1.2244 2.5541 2.5541 4.6235 4.6235 5.1843 5.1843 6.4914 6.4914 7.1578 7.1578 7.8272 7.8272 8.1371 8.1371 8.8188 8.8188 9.6585 9.6585 10.4001 10.4001 11.5376 11.5377 11.7605 11.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0573 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5970 0.3870 ( 4479 PWs) bands (ev): -39.9497 -39.9497 -39.9483 -39.9483 -18.9461 -18.9461 -18.9412 -18.9412 -18.4694 -18.4694 -18.4568 -18.4568 -18.4133 -18.4133 -18.4014 -18.4014 0.1345 0.1345 0.7255 0.7255 3.0301 3.0301 3.7759 3.7759 5.2000 5.2000 5.8393 5.8393 7.5631 7.5631 8.0927 8.0927 8.6084 8.6084 8.7623 8.7623 10.1060 10.1060 10.9440 10.9440 11.1387 11.1387 11.5647 11.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4145 0.0000 ( 4470 PWs) bands (ev): -39.9540 -39.9540 -39.9453 -39.9453 -18.9539 -18.9539 -18.9250 -18.9250 -18.4670 -18.4670 -18.4413 -18.4413 -18.4281 -18.4281 -18.3912 -18.3912 -1.1164 -1.1164 1.0575 1.0575 3.7420 3.7420 4.6691 4.6691 5.5638 5.5638 6.4369 6.4369 7.3184 7.3184 7.9259 7.9259 8.7265 8.7265 8.8331 8.8331 9.9896 9.9896 10.2706 10.2706 11.4666 11.4671 11.7110 11.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4145 0.1935 ( 4472 PWs) bands (ev): -39.9532 -39.9532 -39.9461 -39.9461 -18.9516 -18.9516 -18.9282 -18.9282 -18.4677 -18.4677 -18.4445 -18.4445 -18.4230 -18.4230 -18.3922 -18.3922 -0.9518 -0.9518 0.8073 0.8073 3.8792 3.8792 4.3353 4.3353 6.1323 6.1323 6.2460 6.2460 6.8987 6.8987 8.0928 8.0928 8.4151 8.4151 9.2835 9.2835 10.2705 10.2705 10.3929 10.3929 11.2444 11.2444 11.5978 11.5978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4145 0.3870 ( 4481 PWs) bands (ev): -39.9510 -39.9510 -39.9483 -39.9483 -18.9452 -18.9452 -18.9360 -18.9360 -18.4675 -18.4675 -18.4505 -18.4505 -18.4130 -18.4130 -18.3961 -18.3961 -0.4851 -0.4851 0.1819 0.1819 4.2163 4.2163 4.3531 4.3531 5.5620 5.5620 5.7237 5.7237 7.6828 7.6828 8.3610 8.3610 8.5275 8.5275 8.8286 8.8286 10.5882 10.5882 10.9527 10.9527 11.2324 11.2324 11.5075 11.5075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2320 0.0000 ( 4482 PWs) bands (ev): -39.9560 -39.9560 -39.9446 -39.9446 -18.9563 -18.9563 -18.9176 -18.9176 -18.4736 -18.4736 -18.4349 -18.4349 -18.4254 -18.4254 -18.3777 -18.3777 -1.6127 -1.6127 0.8127 0.8127 4.2748 4.2748 5.0641 5.0641 5.6107 5.6107 7.0543 7.0543 7.8510 7.8510 7.9133 7.9133 8.5729 8.5729 9.7970 9.7970 10.0251 10.0251 10.4360 10.4361 10.9958 10.9959 11.4803 11.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2320 0.1935 ( 4483 PWs) bands (ev): -39.9549 -39.9549 -39.9457 -39.9457 -18.9529 -18.9529 -18.9215 -18.9215 -18.4705 -18.4705 -18.4402 -18.4402 -18.4194 -18.4194 -18.3818 -18.3818 -1.4410 -1.4410 0.4895 0.4895 4.1593 4.1593 5.2505 5.2505 6.1739 6.1739 6.8025 6.8025 7.4463 7.4463 8.0191 8.0191 8.5567 8.5567 9.5966 9.5966 10.2878 10.2878 10.7325 10.7325 11.0917 11.0917 11.4165 11.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8518 0.8518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2320 0.3870 ( 4484 PWs) bands (ev): -39.9521 -39.9521 -39.9485 -39.9485 -18.9437 -18.9437 -18.9316 -18.9316 -18.4634 -18.4634 -18.4486 -18.4486 -18.4083 -18.4083 -18.3920 -18.3920 -0.9509 -0.9509 -0.2331 -0.2331 4.4543 4.4543 5.0554 5.0554 6.4457 6.4457 6.8790 6.8790 7.3351 7.3351 8.1538 8.1538 8.5628 8.5628 9.2063 9.2063 10.4393 10.4393 10.9599 10.9599 11.0963 11.0963 11.4552 11.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0495-0.0000 ( 4505 PWs) bands (ev): -39.9568 -39.9568 -39.9443 -39.9443 -18.9573 -18.9573 -18.9144 -18.9144 -18.4763 -18.4763 -18.4317 -18.4317 -18.4242 -18.4242 -18.3723 -18.3723 -1.8318 -1.8318 0.7409 0.7409 4.1381 4.1381 5.3757 5.3757 6.8444 6.8444 6.8977 6.8977 7.7311 7.7311 7.8949 7.8949 8.8452 8.8452 8.9753 8.9753 10.2941 10.2941 10.3941 10.3941 10.9987 10.9987 11.7127 11.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0495 0.1935 ( 4490 PWs) bands (ev): -39.9556 -39.9556 -39.9455 -39.9455 -18.9533 -18.9533 -18.9186 -18.9186 -18.4718 -18.4718 -18.4379 -18.4379 -18.4175 -18.4175 -18.3776 -18.3776 -1.6562 -1.6562 0.3688 0.3688 4.2335 4.2335 5.7588 5.7588 6.6959 6.6959 6.9940 6.9940 7.6192 7.6192 8.1243 8.1243 8.4726 8.4726 8.9777 8.9777 10.3539 10.3539 10.5976 10.5977 11.0610 11.0610 11.2407 11.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0495 0.3870 ( 4482 PWs) bands (ev): -39.9525 -39.9525 -39.9486 -39.9486 -18.9429 -18.9429 -18.9296 -18.9296 -18.4610 -18.4610 -18.4485 -18.4485 -18.4055 -18.4055 -18.3906 -18.3906 -1.1537 -1.1537 -0.4092 -0.4092 4.6992 4.6992 5.4624 5.4624 6.9950 6.9950 7.3123 7.3123 7.7369 7.7369 7.8390 7.8390 8.3954 8.3954 8.9997 8.9997 10.2828 10.2828 10.6584 10.6584 11.0320 11.0320 11.0680 11.0681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2659-0.0000 ( 4479 PWs) bands (ev): -39.9541 -39.9541 -39.9452 -39.9452 -18.9544 -18.9544 -18.9238 -18.9238 -18.4679 -18.4679 -18.4399 -18.4399 -18.4277 -18.4277 -18.3909 -18.3909 -1.2743 -1.2743 1.1491 1.1491 3.8332 3.8332 4.6354 4.6354 5.8616 5.8616 6.2878 6.2878 7.4901 7.4901 8.2482 8.2482 8.7244 8.7244 8.8671 8.8671 9.8646 9.8646 10.1670 10.1670 11.5343 11.5343 11.5808 11.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2659 0.1935 ( 4469 PWs) bands (ev): -39.9532 -39.9532 -39.9461 -39.9461 -18.9519 -18.9519 -18.9271 -18.9271 -18.4681 -18.4681 -18.4430 -18.4430 -18.4230 -18.4230 -18.3921 -18.3921 -1.1034 -1.1034 0.8208 0.8208 3.9685 3.9685 4.5815 4.5815 6.0927 6.0927 6.3833 6.3833 7.4128 7.4128 7.7692 7.7692 8.3060 8.3060 9.2986 9.2986 10.0924 10.0924 10.5921 10.5921 11.0372 11.0372 11.5605 11.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2659 0.3870 ( 4475 PWs) bands (ev): -39.9510 -39.9510 -39.9483 -39.9483 -18.9451 -18.9451 -18.9353 -18.9353 -18.4666 -18.4666 -18.4502 -18.4502 -18.4127 -18.4127 -18.3964 -18.3964 -0.6158 -0.6158 0.0983 0.0983 4.3229 4.3229 4.6173 4.6173 5.8997 5.8997 6.3289 6.3289 7.3471 7.3471 7.8419 7.8419 8.3015 8.3015 8.6713 8.6713 10.6764 10.6764 11.0518 11.0518 11.3440 11.3440 11.6752 11.6752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4484-0.0000 ( 4478 PWs) bands (ev): -39.9515 -39.9515 -39.9466 -39.9466 -18.9505 -18.9505 -18.9328 -18.9328 -18.4606 -18.4606 -18.4460 -18.4460 -18.4276 -18.4276 -18.4073 -18.4073 -0.6801 -0.6801 1.5386 1.5386 2.5419 2.5419 5.1066 5.1066 5.2086 5.2086 6.5617 6.5617 7.4745 7.4745 7.6940 7.6940 8.4186 8.4186 8.8688 8.8688 9.1863 9.1863 10.4189 10.4189 11.4500 11.4500 11.7958 11.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4484 0.1935 ( 4457 PWs) bands (ev): -39.9510 -39.9510 -39.9470 -39.9470 -18.9494 -18.9494 -18.9350 -18.9350 -18.4654 -18.4654 -18.4479 -18.4479 -18.4237 -18.4237 -18.4037 -18.4037 -0.5146 -0.5146 1.2692 1.2692 2.6934 2.6934 4.4423 4.4423 5.7104 5.7104 6.6808 6.6808 7.1495 7.1495 7.9381 7.9381 8.4606 8.4606 8.6519 8.6519 9.3951 9.3951 10.6835 10.6835 10.9656 10.9656 11.8140 11.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4484 0.3870 ( 4479 PWs) bands (ev): -39.9498 -39.9498 -39.9483 -39.9483 -18.9461 -18.9461 -18.9404 -18.9404 -18.4679 -18.4679 -18.4572 -18.4572 -18.4125 -18.4125 -18.4021 -18.4021 -0.0457 -0.0457 0.6262 0.6262 3.1282 3.1282 3.7624 3.7624 6.0810 6.0810 6.6573 6.6573 7.2686 7.2686 7.6663 7.6663 8.0600 8.0600 8.3002 8.3002 10.6248 10.6248 10.9045 10.9045 11.2924 11.2924 11.6433 11.6433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6309-0.0000 ( 4462 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9441 -18.9441 -18.9418 -18.9418 -18.4547 -18.4547 -18.4512 -18.4512 -18.4213 -18.4213 -18.4210 -18.4210 -0.1161 -0.1161 1.6486 1.6486 1.8004 1.8004 4.8272 4.8272 5.7323 5.7323 6.7844 6.7844 6.9107 6.9107 7.0662 7.0662 8.3403 8.3403 8.4459 8.4459 9.6570 9.6570 9.9859 9.9859 11.6016 11.6016 12.0929 12.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0639 0.0639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6309 0.1935 ( 4461 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9446 -18.9446 -18.9427 -18.9427 -18.4637 -18.4637 -18.4517 -18.4517 -18.4214 -18.4214 -18.4105 -18.4105 0.0358 0.0358 1.4867 1.4867 1.9684 1.9684 4.1962 4.1962 5.5737 5.5737 6.7231 6.7231 6.8389 6.8389 8.0443 8.0443 8.2596 8.2596 8.6939 8.6939 9.1518 9.1518 10.3710 10.3710 11.4073 11.4073 11.9774 11.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.6309 0.3870 ( 4454 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9452 -18.9452 -18.9443 -18.9443 -18.4678 -18.4678 -18.4619 -18.4619 -18.4107 -18.4107 -18.4054 -18.4054 0.4567 0.4567 1.0213 1.0213 2.4631 2.4631 3.2463 3.2463 5.6071 5.6071 6.1979 6.1979 7.4435 7.4435 7.9431 7.9431 8.3880 8.3880 8.5255 8.5255 10.0670 10.0670 10.7376 10.7376 11.3208 11.3208 11.5915 11.5915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8134-0.0000 ( 4465 PWs) bands (ev): -39.9513 -39.9513 -39.9467 -39.9467 -18.9488 -18.9488 -18.9354 -18.9354 -18.4580 -18.4580 -18.4491 -18.4491 -18.4285 -18.4285 -18.4076 -18.4076 -0.3384 -0.3384 1.3167 1.3167 2.3442 2.3442 5.3199 5.3199 5.4907 5.4907 6.1986 6.1986 6.7526 6.7526 7.4288 7.4288 7.9935 7.9935 8.7699 8.7699 9.7991 9.7991 10.2626 10.2626 11.5753 11.5753 11.8862 11.8863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8134 0.1935 ( 4477 PWs) bands (ev): -39.9508 -39.9508 -39.9472 -39.9472 -18.9482 -18.9482 -18.9373 -18.9373 -18.4648 -18.4648 -18.4501 -18.4501 -18.4236 -18.4236 -18.4041 -18.4041 -0.1901 -0.1901 1.1859 1.1859 2.5128 2.5128 4.6901 4.6901 4.9852 4.9852 6.3257 6.3257 7.1160 7.1160 7.9659 7.9659 8.0768 8.0768 8.9644 8.9644 9.6014 9.6014 10.4634 10.4634 11.5960 11.5960 11.6807 11.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8014 0.8014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8134 0.3870 ( 4470 PWs) bands (ev): -39.9497 -39.9497 -39.9483 -39.9483 -18.9460 -18.9460 -18.9415 -18.9415 -18.4700 -18.4700 -18.4565 -18.4565 -18.4137 -18.4137 -18.4011 -18.4011 0.2204 0.2204 0.7642 0.7642 3.0104 3.0104 3.7947 3.7947 4.8788 4.8788 5.4974 5.4974 7.9363 7.9363 8.3200 8.3200 8.7551 8.7551 8.9068 8.9068 9.6793 9.6793 10.7030 10.7030 11.3145 11.3145 11.4544 11.4544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4640 0.0000 ( 4465 PWs) bands (ev): -39.9539 -39.9539 -39.9454 -39.9454 -18.9533 -18.9533 -18.9263 -18.9263 -18.4660 -18.4660 -18.4429 -18.4429 -18.4285 -18.4285 -18.3914 -18.3914 -0.9275 -0.9275 0.9195 0.9195 3.6593 3.6593 4.7053 4.7053 5.4651 5.4651 6.5528 6.5528 6.8249 6.8249 7.6879 7.6879 8.5710 8.5710 9.2833 9.2833 9.9568 9.9568 10.6651 10.6651 11.0190 11.0190 11.6507 11.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4640 0.1935 ( 4470 PWs) bands (ev): -39.9531 -39.9531 -39.9462 -39.9462 -18.9512 -18.9512 -18.9294 -18.9294 -18.4672 -18.4672 -18.4460 -18.4460 -18.4229 -18.4229 -18.3924 -18.3924 -0.7717 -0.7717 0.7583 0.7583 3.8004 3.8004 4.1319 4.1319 5.9900 5.9900 6.1728 6.1728 6.7086 6.7086 8.0041 8.0041 8.7167 8.7167 9.4643 9.4643 10.0030 10.0030 10.7618 10.7618 11.0326 11.0326 11.4951 11.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4640 0.3870 ( 4477 PWs) bands (ev): -39.9510 -39.9510 -39.9483 -39.9483 -18.9453 -18.9453 -18.9367 -18.9367 -18.4683 -18.4683 -18.4509 -18.4509 -18.4132 -18.4132 -18.3957 -18.3957 -0.3349 -0.3349 0.2643 0.2643 4.0444 4.0444 4.1266 4.1266 5.2415 5.2415 5.3880 5.3880 8.0040 8.0040 8.5621 8.5621 8.8931 8.8931 9.1160 9.1160 10.2107 10.2107 10.8165 10.8165 11.1033 11.1033 11.3742 11.3742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2816 0.0000 ( 4478 PWs) bands (ev): -39.9559 -39.9559 -39.9446 -39.9446 -18.9557 -18.9557 -18.9192 -18.9192 -18.4725 -18.4725 -18.4371 -18.4371 -18.4256 -18.4256 -18.3780 -18.3780 -1.4055 -1.4055 0.6816 0.6816 4.3010 4.3010 4.8252 4.8252 5.3414 5.3414 6.8020 6.8020 7.5739 7.5739 8.1066 8.1066 9.0328 9.0328 9.6571 9.6571 10.3722 10.3722 10.8091 10.8091 10.9729 10.9729 11.1567 11.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0632 0.0632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2816 0.1935 ( 4473 PWs) bands (ev): -39.9548 -39.9548 -39.9457 -39.9457 -18.9525 -18.9525 -18.9229 -18.9229 -18.4699 -18.4699 -18.4423 -18.4423 -18.4194 -18.4194 -18.3820 -18.3820 -1.2421 -1.2421 0.4646 0.4646 3.8144 3.8144 4.9777 4.9777 6.1597 6.1597 6.4622 6.4622 7.5793 7.5793 8.0537 8.0537 8.9803 8.9803 9.7895 9.7895 10.3914 10.3914 10.8860 10.8860 10.9489 10.9489 11.2900 11.2900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2816 0.3870 ( 4473 PWs) bands (ev): -39.9520 -39.9520 -39.9485 -39.9485 -18.9439 -18.9439 -18.9325 -18.9325 -18.4641 -18.4641 -18.4498 -18.4498 -18.4081 -18.4081 -18.3917 -18.3917 -0.7797 -0.7797 -0.1246 -0.1246 3.8936 3.8936 4.5056 4.5056 6.3260 6.3260 6.8838 6.8838 7.6865 7.6865 8.3877 8.3877 9.0840 9.0840 9.4842 9.4842 10.4707 10.4707 10.7916 10.7916 10.9651 10.9651 11.1154 11.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0991-0.0000 ( 4485 PWs) bands (ev): -39.9567 -39.9567 -39.9444 -39.9444 -18.9567 -18.9567 -18.9159 -18.9159 -18.4754 -18.4754 -18.4340 -18.4340 -18.4241 -18.4241 -18.3726 -18.3726 -1.6515 -1.6515 0.6476 0.6476 4.1578 4.1578 4.9002 4.9002 6.2265 6.2265 7.0242 7.0242 7.6224 7.6224 8.2952 8.2952 9.0407 9.0407 9.9294 9.9294 10.2091 10.2091 10.6038 10.6038 10.6849 10.6849 11.2240 11.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0991 0.1935 ( 4481 PWs) bands (ev): -39.9555 -39.9555 -39.9456 -39.9456 -18.9530 -18.9530 -18.9200 -18.9200 -18.4713 -18.4713 -18.4400 -18.4400 -18.4175 -18.4175 -18.3777 -18.3777 -1.4824 -1.4824 0.3687 0.3687 3.8424 3.8424 5.3853 5.3853 6.2938 6.2938 7.1332 7.1332 7.7511 7.7511 8.4317 8.4317 8.6261 8.6261 9.7354 9.7354 10.5018 10.5019 10.5887 10.5888 10.8319 10.8319 11.2298 11.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.0991 0.3870 ( 4485 PWs) bands (ev): -39.9524 -39.9524 -39.9487 -39.9487 -18.9432 -18.9432 -18.9305 -18.9305 -18.4615 -18.4615 -18.4501 -18.4501 -18.4052 -18.4052 -18.3904 -18.3904 -1.0012 -1.0012 -0.3045 -0.3045 4.0459 4.0459 4.7476 4.7476 7.3687 7.3687 7.4584 7.4584 7.9762 7.9762 8.0427 8.0427 8.8268 8.8268 9.3373 9.3373 10.0826 10.0826 10.5988 10.5988 10.8447 10.8447 11.1489 11.1490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0834-0.0000 ( 4482 PWs) bands (ev): -39.9560 -39.9560 -39.9446 -39.9446 -18.9563 -18.9563 -18.9176 -18.9176 -18.4736 -18.4736 -18.4349 -18.4349 -18.4254 -18.4254 -18.3777 -18.3777 -1.6127 -1.6127 0.8127 0.8127 4.2748 4.2748 5.0641 5.0641 5.6107 5.6107 7.0543 7.0543 7.8510 7.8510 7.9133 7.9133 8.5729 8.5729 9.7969 9.7969 10.0251 10.0251 10.4360 10.4360 10.9958 10.9958 11.4802 11.4802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0834 0.1935 ( 4483 PWs) bands (ev): -39.9549 -39.9549 -39.9457 -39.9457 -18.9529 -18.9529 -18.9215 -18.9215 -18.4705 -18.4705 -18.4402 -18.4402 -18.4194 -18.4194 -18.3818 -18.3818 -1.4410 -1.4410 0.4895 0.4895 4.1593 4.1593 5.2505 5.2505 6.1739 6.1739 6.8025 6.8025 7.4463 7.4463 8.0191 8.0191 8.5567 8.5567 9.5966 9.5966 10.2878 10.2878 10.7325 10.7325 11.0917 11.0917 11.4165 11.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8518 0.8518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0834 0.3870 ( 4484 PWs) bands (ev): -39.9521 -39.9521 -39.9485 -39.9485 -18.9437 -18.9437 -18.9316 -18.9316 -18.4634 -18.4634 -18.4486 -18.4486 -18.4083 -18.4083 -18.3920 -18.3920 -0.9509 -0.9509 -0.2331 -0.2331 4.4543 4.4543 5.0554 5.0554 6.4457 6.4457 6.8790 6.8790 7.3351 7.3351 8.1538 8.1538 8.5628 8.5628 9.2063 9.2063 10.4393 10.4393 10.9598 10.9599 11.0963 11.0963 11.4552 11.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3989-0.0000 ( 4471 PWs) bands (ev): -39.9514 -39.9514 -39.9466 -39.9466 -18.9501 -18.9501 -18.9335 -18.9335 -18.4599 -18.4599 -18.4468 -18.4468 -18.4279 -18.4279 -18.4073 -18.4073 -0.5919 -0.5919 1.4882 1.4882 2.4766 2.4766 5.2175 5.2175 5.2760 5.2760 6.3331 6.3331 7.4893 7.4893 7.5709 7.5709 8.2512 8.2512 8.6063 8.6063 9.4948 9.4948 10.1818 10.1818 11.5806 11.5806 11.9475 11.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3989 0.1935 ( 4467 PWs) bands (ev): -39.9509 -39.9509 -39.9471 -39.9471 -18.9491 -18.9491 -18.9357 -18.9357 -18.4652 -18.4652 -18.4486 -18.4486 -18.4237 -18.4237 -18.4038 -18.4038 -0.4304 -0.4304 1.2571 1.2571 2.6280 2.6280 4.5228 4.5228 5.4905 5.4905 6.5845 6.5845 7.3849 7.3849 7.5896 7.5896 8.2858 8.2858 8.8138 8.8138 9.4639 9.4639 10.5069 10.5069 11.3395 11.3395 11.8093 11.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3989 0.3870 ( 4473 PWs) bands (ev): -39.9498 -39.9498 -39.9483 -39.9483 -18.9461 -18.9461 -18.9407 -18.9407 -18.4685 -18.4685 -18.4571 -18.4571 -18.4128 -18.4128 -18.4018 -18.4018 0.0251 0.0251 0.6678 0.6678 3.0795 3.0795 3.7648 3.7648 5.6964 5.6964 6.3384 6.3384 7.2877 7.2877 7.7258 7.7258 8.3156 8.3156 8.6349 8.6349 10.5051 10.5051 10.9247 10.9247 11.2682 11.2682 11.5822 11.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5814-0.0000 ( 4456 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9440 -18.9440 -18.9418 -18.9418 -18.4546 -18.4546 -18.4513 -18.4513 -18.4217 -18.4217 -18.4207 -18.4207 -0.1134 -0.1134 1.6090 1.6090 1.8319 1.8319 4.8634 4.8634 5.7359 5.7359 6.6990 6.6990 6.8839 6.8839 7.2460 7.2460 8.0713 8.0713 8.5625 8.5625 9.5048 9.5048 10.1220 10.1220 11.6164 11.6164 12.1236 12.1237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5814 0.1935 ( 4460 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9446 -18.9446 -18.9426 -18.9426 -18.4637 -18.4637 -18.4517 -18.4517 -18.4214 -18.4214 -18.4105 -18.4105 0.0382 0.0382 1.4814 1.4814 1.9606 1.9606 4.2298 4.2298 5.5807 5.5807 6.5689 6.5689 7.0437 7.0437 7.9938 7.9938 8.2857 8.2857 8.4919 8.4919 9.1600 9.1600 10.4689 10.4689 11.5080 11.5081 11.9066 11.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5814 0.3870 ( 4473 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9452 -18.9452 -18.9443 -18.9443 -18.4677 -18.4677 -18.4620 -18.4620 -18.4107 -18.4107 -18.4056 -18.4056 0.4579 0.4579 1.0216 1.0216 2.4491 2.4491 3.2481 3.2481 5.6871 5.6871 6.2974 6.2974 7.1853 7.1853 7.7651 7.7651 8.3761 8.3761 8.7755 8.7755 10.0391 10.0392 10.9022 10.9022 11.2974 11.2975 11.4867 11.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7639-0.0000 ( 4465 PWs) bands (ev): -39.9513 -39.9513 -39.9467 -39.9467 -18.9488 -18.9488 -18.9354 -18.9354 -18.4580 -18.4580 -18.4491 -18.4491 -18.4285 -18.4285 -18.4076 -18.4076 -0.3384 -0.3384 1.3167 1.3167 2.3442 2.3442 5.3199 5.3199 5.4907 5.4907 6.1986 6.1986 6.7526 6.7526 7.4288 7.4288 7.9935 7.9935 8.7699 8.7699 9.7991 9.7991 10.2626 10.2626 11.5753 11.5753 11.8862 11.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7639 0.1935 ( 4477 PWs) bands (ev): -39.9508 -39.9508 -39.9472 -39.9472 -18.9482 -18.9482 -18.9373 -18.9373 -18.4648 -18.4648 -18.4501 -18.4501 -18.4236 -18.4236 -18.4041 -18.4041 -0.1901 -0.1901 1.1859 1.1859 2.5128 2.5128 4.6901 4.6901 4.9852 4.9852 6.3257 6.3257 7.1160 7.1160 7.9659 7.9659 8.0768 8.0768 8.9644 8.9644 9.6014 9.6014 10.4634 10.4634 11.5960 11.5960 11.6807 11.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8014 0.8014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7639 0.3870 ( 4470 PWs) bands (ev): -39.9497 -39.9497 -39.9483 -39.9483 -18.9460 -18.9460 -18.9415 -18.9415 -18.4700 -18.4700 -18.4565 -18.4565 -18.4137 -18.4137 -18.4011 -18.4011 0.2204 0.2204 0.7642 0.7642 3.0104 3.0104 3.7947 3.7947 4.8788 4.8788 5.4974 5.4974 7.9363 7.9363 8.3200 8.3200 8.7551 8.7551 8.9068 8.9068 9.6793 9.6793 10.7030 10.7030 11.3145 11.3145 11.4545 11.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9464-0.0000 ( 4466 PWs) bands (ev): -39.9539 -39.9539 -39.9454 -39.9454 -18.9530 -18.9530 -18.9269 -18.9269 -18.4655 -18.4655 -18.4437 -18.4437 -18.4286 -18.4286 -18.3915 -18.3915 -0.8351 -0.8351 0.8433 0.8433 3.6270 3.6270 4.7212 4.7212 5.5029 5.5029 6.4027 6.4027 6.7542 6.7542 7.6008 7.6008 8.5100 8.5100 9.5511 9.5511 9.9833 9.9833 10.7245 10.7245 10.8315 10.8315 11.5120 11.5120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9464 0.1935 ( 4469 PWs) bands (ev): -39.9531 -39.9531 -39.9462 -39.9462 -18.9510 -18.9510 -18.9299 -18.9299 -18.4670 -18.4670 -18.4466 -18.4466 -18.4229 -18.4229 -18.3925 -18.3925 -0.6845 -0.6845 0.7221 0.7221 3.7695 3.7695 4.0654 4.0654 5.8436 5.8436 6.1796 6.1796 6.7080 6.7080 7.9106 7.9106 8.8705 8.8705 9.6790 9.6790 9.8719 9.8719 10.6247 10.6247 11.1626 11.1626 11.3481 11.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9464 0.3870 ( 4486 PWs) bands (ev): -39.9509 -39.9509 -39.9483 -39.9483 -18.9454 -18.9454 -18.9370 -18.9370 -18.4687 -18.4687 -18.4510 -18.4510 -18.4133 -18.4133 -18.3956 -18.3956 -0.2646 -0.2646 0.2965 0.2965 3.9291 3.9291 4.0710 4.0710 5.0733 5.0733 5.3273 5.3273 8.2044 8.2044 8.4663 8.4663 9.1667 9.1667 9.3517 9.3517 9.9645 9.9645 10.6116 10.6116 11.0317 11.0317 11.2923 11.2923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3311 0.0000 ( 4456 PWs) bands (ev): -39.9558 -39.9558 -39.9447 -39.9447 -18.9552 -18.9552 -18.9203 -18.9203 -18.4717 -18.4717 -18.4388 -18.4388 -18.4257 -18.4257 -18.3782 -18.3782 -1.2246 -1.2246 0.5376 0.5376 4.3207 4.3207 4.8273 4.8273 5.1021 5.1021 6.5273 6.5273 7.4070 7.4070 8.2518 8.2518 9.4647 9.4647 9.5593 9.5593 10.4096 10.4096 10.5418 10.5418 11.0910 11.0912 11.2870 11.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3311 0.1935 ( 4474 PWs) bands (ev): -39.9548 -39.9548 -39.9458 -39.9458 -18.9523 -18.9523 -18.9240 -18.9240 -18.4694 -18.4694 -18.4438 -18.4438 -18.4193 -18.4193 -18.3821 -18.3821 -1.0703 -1.0703 0.4064 0.4064 3.6376 3.6376 4.7558 4.7558 6.1550 6.1550 6.3184 6.3184 7.7043 7.7043 7.8633 7.8633 9.4702 9.4702 9.8945 9.8945 10.3567 10.3567 10.4649 10.4649 11.1164 11.1164 11.1636 11.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3311 0.3870 ( 4473 PWs) bands (ev): -39.9520 -39.9520 -39.9485 -39.9485 -18.9441 -18.9441 -18.9332 -18.9332 -18.4646 -18.4646 -18.4507 -18.4507 -18.4080 -18.4080 -18.3916 -18.3916 -0.6375 -0.6375 -0.0500 -0.0500 3.5629 3.5629 4.1494 4.1494 6.2662 6.2662 6.8818 6.8818 7.9164 7.9164 8.3634 8.3634 9.5960 9.5960 9.8114 9.8114 10.3098 10.3098 10.5583 10.5583 10.6107 10.6107 11.1591 11.1591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8578 0.8578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1486-0.0000 ( 4462 PWs) bands (ev): -39.9566 -39.9566 -39.9445 -39.9445 -18.9561 -18.9561 -18.9175 -18.9175 -18.4743 -18.4743 -18.4363 -18.4363 -18.4241 -18.4241 -18.3730 -18.3730 -1.4309 -1.4309 0.4890 0.4890 4.1789 4.1789 4.7651 4.7651 5.5841 5.5841 7.1840 7.1840 7.4003 7.4003 8.4975 8.4975 9.2620 9.2620 10.0682 10.0682 10.4810 10.4810 10.8001 10.8001 10.9303 10.9303 11.0608 11.0608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1486 0.1935 ( 4472 PWs) bands (ev): -39.9554 -39.9554 -39.9456 -39.9456 -18.9527 -18.9527 -18.9214 -18.9214 -18.4707 -18.4707 -18.4421 -18.4421 -18.4174 -18.4174 -18.3778 -18.3778 -1.2717 -1.2717 0.3213 0.3213 3.5521 3.5521 4.9860 4.9860 6.1809 6.1809 7.2968 7.2968 7.5386 7.5386 8.6647 8.6647 8.7897 8.7897 10.2575 10.2575 10.4766 10.4766 10.7485 10.7485 10.7520 10.7520 11.0902 11.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1486 0.3870 ( 4482 PWs) bands (ev): -39.9524 -39.9524 -39.9487 -39.9487 -18.9434 -18.9434 -18.9315 -18.9315 -18.4619 -18.4619 -18.4517 -18.4517 -18.4049 -18.4049 -18.3902 -18.3902 -0.8226 -0.8226 -0.1991 -0.1991 3.5503 3.5503 4.1981 4.1981 7.5880 7.5880 7.6340 7.6340 7.9690 7.9690 8.1437 8.1437 9.0576 9.0576 9.5475 9.5475 10.4619 10.4619 10.6117 10.6117 10.7394 10.7394 10.8639 10.8639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0339-0.0000 ( 4478 PWs) bands (ev): -39.9559 -39.9559 -39.9446 -39.9446 -18.9557 -18.9557 -18.9192 -18.9192 -18.4725 -18.4725 -18.4371 -18.4371 -18.4256 -18.4256 -18.3780 -18.3780 -1.4055 -1.4055 0.6816 0.6816 4.3010 4.3010 4.8252 4.8252 5.3414 5.3414 6.8020 6.8020 7.5739 7.5739 8.1066 8.1066 9.0328 9.0328 9.6571 9.6571 10.3722 10.3722 10.8091 10.8091 10.9729 10.9729 11.1567 11.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0632 0.0632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0339 0.1935 ( 4473 PWs) bands (ev): -39.9548 -39.9548 -39.9457 -39.9457 -18.9525 -18.9525 -18.9229 -18.9229 -18.4699 -18.4699 -18.4423 -18.4423 -18.4194 -18.4194 -18.3820 -18.3820 -1.2421 -1.2421 0.4646 0.4646 3.8144 3.8144 4.9777 4.9777 6.1597 6.1597 6.4622 6.4622 7.5793 7.5793 8.0537 8.0537 8.9803 8.9803 9.7895 9.7895 10.3914 10.3914 10.8860 10.8860 10.9489 10.9489 11.2900 11.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0339 0.3870 ( 4473 PWs) bands (ev): -39.9520 -39.9520 -39.9485 -39.9485 -18.9439 -18.9439 -18.9325 -18.9325 -18.4641 -18.4641 -18.4498 -18.4498 -18.4081 -18.4081 -18.3917 -18.3917 -0.7797 -0.7797 -0.1246 -0.1246 3.8936 3.8936 4.5056 4.5056 6.3260 6.3260 6.8838 6.8838 7.6865 7.6865 8.3877 8.3877 9.0840 9.0840 9.4842 9.4842 10.4707 10.4707 10.7916 10.7916 10.9650 10.9651 11.1154 11.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2164-0.0000 ( 4470 PWs) bands (ev): -39.9540 -39.9540 -39.9453 -39.9453 -18.9539 -18.9539 -18.9250 -18.9250 -18.4670 -18.4670 -18.4413 -18.4413 -18.4281 -18.4281 -18.3912 -18.3912 -1.1164 -1.1164 1.0575 1.0575 3.7420 3.7420 4.6691 4.6691 5.5638 5.5638 6.4369 6.4369 7.3184 7.3184 7.9259 7.9259 8.7265 8.7265 8.8331 8.8331 9.9896 9.9896 10.2706 10.2706 11.4666 11.4666 11.7109 11.7128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2164 0.1935 ( 4472 PWs) bands (ev): -39.9532 -39.9532 -39.9461 -39.9461 -18.9516 -18.9516 -18.9282 -18.9282 -18.4677 -18.4677 -18.4445 -18.4445 -18.4230 -18.4230 -18.3922 -18.3922 -0.9518 -0.9518 0.8073 0.8073 3.8792 3.8792 4.3353 4.3353 6.1323 6.1323 6.2460 6.2460 6.8987 6.8987 8.0928 8.0928 8.4151 8.4151 9.2835 9.2835 10.2705 10.2705 10.3929 10.3929 11.2444 11.2444 11.5978 11.5978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2164 0.3870 ( 4481 PWs) bands (ev): -39.9510 -39.9510 -39.9483 -39.9483 -18.9452 -18.9452 -18.9360 -18.9360 -18.4675 -18.4675 -18.4505 -18.4505 -18.4130 -18.4130 -18.3961 -18.3961 -0.4851 -0.4851 0.1819 0.1819 4.2163 4.2163 4.3531 4.3531 5.5620 5.5620 5.7237 5.7237 7.6828 7.6828 8.3610 8.3610 8.5275 8.5275 8.8286 8.8286 10.5882 10.5882 10.9527 10.9527 11.2324 11.2324 11.5075 11.5075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5318 0.0000 ( 4450 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9440 -18.9440 -18.9418 -18.9418 -18.4545 -18.4545 -18.4514 -18.4514 -18.4218 -18.4218 -18.4205 -18.4205 -0.1106 -0.1106 1.5783 1.5783 1.8545 1.8545 4.9006 4.9006 5.7396 5.7396 6.6467 6.6467 6.8586 6.8586 7.5316 7.5316 7.6883 7.6883 8.7323 8.7323 9.3073 9.3073 10.2138 10.2138 11.6291 11.6291 12.1818 12.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5318 0.1935 ( 4456 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9446 -18.9446 -18.9427 -18.9427 -18.4636 -18.4636 -18.4518 -18.4518 -18.4214 -18.4214 -18.4105 -18.4105 0.0405 0.0405 1.4760 1.4760 1.9531 1.9531 4.2635 4.2635 5.5928 5.5928 6.4741 6.4741 7.2065 7.2065 7.9815 7.9815 8.2438 8.2438 8.3015 8.3015 9.1952 9.1952 10.5089 10.5089 11.6167 11.6167 11.9262 11.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5318 0.3870 ( 4466 PWs) bands (ev): -39.9488 -39.9488 -39.9487 -39.9487 -18.9452 -18.9452 -18.9443 -18.9443 -18.4676 -18.4676 -18.4622 -18.4622 -18.4105 -18.4105 -18.4056 -18.4056 0.4592 0.4592 1.0219 1.0219 2.4356 2.4356 3.2495 3.2495 5.7877 5.7877 6.4097 6.4097 6.9882 6.9882 7.5114 7.5114 8.5205 8.5205 8.8292 8.8292 10.0836 10.0836 11.0141 11.0141 11.1471 11.1471 11.5912 11.5912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3494 0.0000 ( 4455 PWs) bands (ev): -39.9513 -39.9513 -39.9467 -39.9467 -18.9494 -18.9494 -18.9346 -18.9346 -18.4589 -18.4589 -18.4480 -18.4480 -18.4283 -18.4283 -18.4075 -18.4075 -0.4521 -0.4521 1.3979 1.3979 2.3958 2.3958 5.2807 5.2807 5.4270 5.4270 6.1673 6.1673 7.1278 7.1278 7.4612 7.4612 8.2470 8.2470 8.4660 8.4660 9.9169 9.9169 9.9734 9.9734 11.7559 11.7560 11.7835 11.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3494 0.1935 ( 4463 PWs) bands (ev): -39.9509 -39.9509 -39.9471 -39.9471 -18.9486 -18.9486 -18.9366 -18.9366 -18.4649 -18.4649 -18.4494 -18.4494 -18.4236 -18.4236 -18.4040 -18.4040 -0.2975 -0.2975 1.2244 1.2244 2.5541 2.5541 4.6235 4.6235 5.1843 5.1843 6.4914 6.4914 7.1578 7.1578 7.8272 7.8272 8.1371 8.1371 8.8188 8.8188 9.6585 9.6585 10.4001 10.4001 11.5376 11.5376 11.7605 11.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0573 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3494 0.3870 ( 4479 PWs) bands (ev): -39.9497 -39.9497 -39.9483 -39.9483 -18.9461 -18.9461 -18.9412 -18.9412 -18.4694 -18.4694 -18.4568 -18.4568 -18.4133 -18.4133 -18.4014 -18.4014 0.1345 0.1345 0.7255 0.7255 3.0301 3.0301 3.7759 3.7759 5.2000 5.2000 5.8393 5.8393 7.5631 7.5631 8.0927 8.0927 8.6084 8.6084 8.7623 8.7623 10.1060 10.1060 10.9440 10.9440 11.1387 11.1387 11.5647 11.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1669 0.0000 ( 4465 PWs) bands (ev): -39.9539 -39.9539 -39.9454 -39.9454 -18.9533 -18.9533 -18.9263 -18.9263 -18.4660 -18.4660 -18.4429 -18.4429 -18.4285 -18.4285 -18.3914 -18.3914 -0.9275 -0.9275 0.9195 0.9195 3.6593 3.6593 4.7053 4.7053 5.4651 5.4651 6.5528 6.5528 6.8249 6.8249 7.6879 7.6879 8.5710 8.5710 9.2833 9.2833 9.9568 9.9568 10.6651 10.6651 11.0190 11.0190 11.6507 11.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1669 0.1935 ( 4470 PWs) bands (ev): -39.9531 -39.9531 -39.9462 -39.9462 -18.9512 -18.9512 -18.9294 -18.9294 -18.4672 -18.4672 -18.4460 -18.4460 -18.4229 -18.4229 -18.3924 -18.3924 -0.7717 -0.7717 0.7583 0.7583 3.8004 3.8004 4.1319 4.1319 5.9900 5.9900 6.1728 6.1728 6.7086 6.7086 8.0041 8.0041 8.7167 8.7167 9.4643 9.4643 10.0030 10.0030 10.7618 10.7619 11.0326 11.0326 11.4952 11.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1669 0.3870 ( 4477 PWs) bands (ev): -39.9510 -39.9510 -39.9483 -39.9483 -18.9453 -18.9453 -18.9367 -18.9367 -18.4683 -18.4683 -18.4509 -18.4509 -18.4132 -18.4132 -18.3957 -18.3957 -0.3349 -0.3349 0.2643 0.2643 4.0444 4.0444 4.1266 4.1266 5.2415 5.2415 5.3880 5.3880 8.0040 8.0040 8.5621 8.5621 8.8931 8.8931 9.1160 9.1160 10.2107 10.2107 10.8165 10.8165 11.1033 11.1033 11.3742 11.3742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0156 0.0000 ( 4456 PWs) bands (ev): -39.9558 -39.9558 -39.9447 -39.9447 -18.9552 -18.9552 -18.9203 -18.9203 -18.4717 -18.4717 -18.4388 -18.4388 -18.4257 -18.4257 -18.3782 -18.3782 -1.2246 -1.2246 0.5376 0.5376 4.3207 4.3207 4.8273 4.8273 5.1021 5.1021 6.5273 6.5273 7.4070 7.4070 8.2518 8.2518 9.4647 9.4647 9.5593 9.5593 10.4096 10.4096 10.5418 10.5418 11.0910 11.0913 11.2870 11.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0156 0.1935 ( 4474 PWs) bands (ev): -39.9548 -39.9548 -39.9458 -39.9458 -18.9523 -18.9523 -18.9240 -18.9240 -18.4694 -18.4694 -18.4438 -18.4438 -18.4193 -18.4193 -18.3821 -18.3821 -1.0703 -1.0703 0.4064 0.4064 3.6376 3.6376 4.7558 4.7558 6.1550 6.1550 6.3184 6.3184 7.7043 7.7043 7.8633 7.8633 9.4702 9.4702 9.8945 9.8945 10.3567 10.3567 10.4649 10.4649 11.1164 11.1165 11.1637 11.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0156 0.3870 ( 4473 PWs) bands (ev): -39.9520 -39.9520 -39.9485 -39.9485 -18.9441 -18.9441 -18.9332 -18.9332 -18.4646 -18.4646 -18.4507 -18.4507 -18.4080 -18.4080 -18.3916 -18.3916 -0.6375 -0.6375 -0.0500 -0.0500 3.5629 3.5629 4.1494 4.1494 6.2662 6.2662 6.8818 6.8818 7.9164 7.9164 8.3634 8.3634 9.5960 9.5960 9.8114 9.8114 10.3098 10.3098 10.5583 10.5583 10.6107 10.6107 11.1591 11.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8578 0.8578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2618 0.0000 ( 4430 PWs) bands (ev): -39.9566 -39.9566 -39.9445 -39.9445 -18.9558 -18.9558 -18.9181 -18.9181 -18.4739 -18.4739 -18.4372 -18.4372 -18.4240 -18.4240 -18.3731 -18.3731 -1.3203 -1.3203 0.3958 0.3958 4.1881 4.1881 4.8788 4.8788 5.2067 5.2067 7.2506 7.2506 7.3266 7.3266 8.4853 8.4853 9.3524 9.3524 10.0177 10.0177 10.4690 10.4690 10.7234 10.7234 11.2253 11.2253 11.4262 11.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2618 0.1935 ( 4442 PWs) bands (ev): -39.9554 -39.9554 -39.9456 -39.9456 -18.9525 -18.9525 -18.9220 -18.9220 -18.4703 -18.4703 -18.4430 -18.4430 -18.4173 -18.4173 -18.3779 -18.3779 -1.1670 -1.1670 0.2787 0.2787 3.4643 3.4643 4.8084 4.8084 6.1727 6.1727 7.3676 7.3676 7.4505 7.4505 8.6940 8.6940 8.8526 8.8526 10.2061 10.2061 10.4846 10.4846 10.6182 10.6182 11.1374 11.1374 11.1495 11.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2618 0.3870 ( 4458 PWs) bands (ev): -39.9524 -39.9524 -39.9487 -39.9487 -18.9435 -18.9435 -18.9318 -18.9318 -18.4620 -18.4620 -18.4523 -18.4523 -18.4047 -18.4047 -18.3901 -18.3901 -0.7372 -0.7372 -0.1574 -0.1574 3.3693 3.3693 3.9879 3.9879 7.6885 7.6885 7.7310 7.7310 7.8687 7.8687 8.2187 8.2187 9.1100 9.1100 9.5022 9.5022 10.5035 10.5035 10.5659 10.5659 10.7642 10.7642 11.0305 11.0305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6204 ev ! total energy = -229.68923536 Ry Harris-Foulkes estimate = -229.68923537 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -77.83542134 Ry hartree contribution = 51.16500774 Ry xc contribution = -53.74192385 Ry ewald contribution = -149.27680274 Ry smearing contrib. (-TS) = -0.00009518 Ry convergence has been achieved in 10 iterations Writing output data file ScAlGe.save init_run : 4.89s CPU 5.02s WALL ( 1 calls) electrons : 150.67s CPU 152.94s WALL ( 1 calls) Called by init_run: wfcinit : 4.50s CPU 4.56s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 130.10s CPU 132.07s WALL ( 11 calls) sum_band : 19.42s CPU 19.67s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.10s CPU 1.12s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.30s WALL ( 2346 calls) cegterg : 123.98s CPU 125.45s WALL ( 1122 calls) Called by sum_band: sum_band:bec : 4.86s CPU 4.82s WALL ( 1122 calls) addusdens : 0.86s CPU 0.88s WALL ( 11 calls) Called by *egterg: h_psi : 78.48s CPU 79.40s WALL ( 6794 calls) s_psi : 4.48s CPU 4.67s WALL ( 6794 calls) g_psi : 0.17s CPU 0.16s WALL ( 5570 calls) cdiaghg : 34.90s CPU 34.89s WALL ( 6590 calls) cegterg:over : 3.15s CPU 3.30s WALL ( 5570 calls) cegterg:upda : 3.38s CPU 3.55s WALL ( 5570 calls) cegterg:last : 0.80s CPU 0.79s WALL ( 1124 calls) cdiaghg:chol : 1.97s CPU 2.04s WALL ( 6590 calls) cdiaghg:inve : 1.12s CPU 1.12s WALL ( 6590 calls) cdiaghg:para : 1.94s CPU 2.00s WALL ( 13180 calls) Called by h_psi: h_psi:vloc : 67.01s CPU 68.11s WALL ( 6794 calls) h_psi:vnl : 11.29s CPU 11.12s WALL ( 6794 calls) add_vuspsi : 5.60s CPU 5.55s WALL ( 6794 calls) General routines calbec : 7.14s CPU 7.08s WALL ( 7916 calls) fft : 0.14s CPU 0.14s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 72.09s CPU 73.12s WALL ( 710100 calls) interpolate : 0.03s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 22.61s CPU 22.84s WALL ( 710523 calls) PWSCF : 2m41.50s CPU 2m46.87s WALL This run was terminated on: 19:28:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=