Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:25:57 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 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 102 84 24 2629 1970 317 Max 103 85 25 2632 1990 320 Sum 3707 3049 897 94717 71291 11475 bravais-lattice index = 14 lattice parameter (alat) = 12.6333 a.u. unit-cell volume = 963.3938 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 12.633271 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.718069 celldm(5)= -0.718069 celldm(6)= 0.436137 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.436137 0.899880 0.000000 ) a(3) = ( -0.718069 -0.449940 0.530972 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.484661 0.941669 ) b(2) = ( 0.000000 1.111259 0.941669 ) b(3) = ( 0.000000 0.000000 1.883338 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 136 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.3138896), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.6277793), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.9416689), wk = 0.0066667 k( 5) = ( 0.0000000 0.2222518 0.1883338), wk = 0.0066667 k( 6) = ( 0.0000000 0.2222518 0.5022234), wk = 0.0066667 k( 7) = ( 0.0000000 0.2222518 0.8161131), wk = 0.0066667 k( 8) = ( 0.0000000 0.2222518 -0.7533352), wk = 0.0066667 k( 9) = ( 0.0000000 0.2222518 -0.4394455), wk = 0.0066667 k( 10) = ( 0.0000000 0.2222518 -0.1255559), wk = 0.0066667 k( 11) = ( 0.0000000 0.4445036 0.3766676), wk = 0.0066667 k( 12) = ( 0.0000000 0.4445036 0.6905572), wk = 0.0066667 k( 13) = ( 0.0000000 0.4445036 1.0044469), wk = 0.0066667 k( 14) = ( 0.0000000 0.4445036 -0.5650014), wk = 0.0066667 k( 15) = ( 0.0000000 0.4445036 -0.2511117), wk = 0.0066667 k( 16) = ( 0.0000000 0.4445036 0.0627779), wk = 0.0066667 k( 17) = ( 0.2000000 -0.0969323 0.1883338), wk = 0.0066667 k( 18) = ( 0.2000000 -0.0969323 0.5022234), wk = 0.0066667 k( 19) = ( 0.2000000 -0.0969323 0.8161131), wk = 0.0066667 k( 20) = ( 0.2000000 -0.0969323 -0.7533352), wk = 0.0066667 k( 21) = ( 0.2000000 -0.0969323 -0.4394455), wk = 0.0066667 k( 22) = ( 0.2000000 -0.0969323 -0.1255559), wk = 0.0066667 k( 23) = ( 0.2000000 0.1253195 0.3766676), wk = 0.0066667 k( 24) = ( 0.2000000 0.1253195 0.6905572), wk = 0.0066667 k( 25) = ( 0.2000000 0.1253195 1.0044469), wk = 0.0066667 k( 26) = ( 0.2000000 0.1253195 -0.5650014), wk = 0.0066667 k( 27) = ( 0.2000000 0.1253195 -0.2511117), wk = 0.0066667 k( 28) = ( 0.2000000 0.1253195 0.0627779), wk = 0.0066667 k( 29) = ( 0.2000000 0.3475713 0.5650014), wk = 0.0066667 k( 30) = ( 0.2000000 0.3475713 0.8788910), wk = 0.0066667 k( 31) = ( 0.2000000 0.3475713 1.1927807), wk = 0.0066667 k( 32) = ( 0.2000000 0.3475713 -0.3766676), wk = 0.0066667 k( 33) = ( 0.2000000 0.3475713 -0.0627779), wk = 0.0066667 k( 34) = ( 0.2000000 0.3475713 0.2511117), wk = 0.0066667 k( 35) = ( 0.2000000 -0.5414359 -0.1883338), wk = 0.0066667 k( 36) = ( 0.2000000 -0.5414359 0.1255559), wk = 0.0066667 k( 37) = ( 0.2000000 -0.5414359 0.4394455), wk = 0.0066667 k( 38) = ( 0.2000000 -0.5414359 -1.1300027), wk = 0.0066667 k( 39) = ( 0.2000000 -0.5414359 -0.8161131), wk = 0.0066667 k( 40) = ( 0.2000000 -0.5414359 -0.5022234), wk = 0.0066667 k( 41) = ( 0.2000000 -0.3191841 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.3191841 0.3138896), wk = 0.0133333 k( 43) = ( 0.2000000 -0.3191841 0.6277793), wk = 0.0133333 k( 44) = ( 0.2000000 -0.3191841 -0.9416689), wk = 0.0133333 k( 45) = ( 0.4000000 -0.1938645 0.3766676), wk = 0.0066667 k( 46) = ( 0.4000000 -0.1938645 0.6905572), wk = 0.0066667 k( 47) = ( 0.4000000 -0.1938645 1.0044469), wk = 0.0066667 k( 48) = ( 0.4000000 -0.1938645 -0.5650014), wk = 0.0066667 k( 49) = ( 0.4000000 -0.1938645 -0.2511117), wk = 0.0066667 k( 50) = ( 0.4000000 -0.1938645 0.0627779), wk = 0.0066667 k( 51) = ( 0.4000000 0.0283873 0.5650014), wk = 0.0066667 k( 52) = ( 0.4000000 0.0283873 0.8788910), wk = 0.0066667 k( 53) = ( 0.4000000 0.0283873 1.1927807), wk = 0.0066667 k( 54) = ( 0.4000000 0.0283873 -0.3766676), wk = 0.0066667 k( 55) = ( 0.4000000 0.0283873 -0.0627779), wk = 0.0066667 k( 56) = ( 0.4000000 0.0283873 0.2511117), wk = 0.0066667 k( 57) = ( 0.4000000 0.2506391 0.7533352), wk = 0.0066667 k( 58) = ( 0.4000000 0.2506391 1.0672248), wk = 0.0066667 k( 59) = ( 0.4000000 0.2506391 1.3811144), wk = 0.0066667 k( 60) = ( 0.4000000 0.2506391 -0.1883338), wk = 0.0066667 k( 61) = ( 0.4000000 0.2506391 0.1255559), wk = 0.0066667 k( 62) = ( 0.4000000 0.2506391 0.4394455), wk = 0.0066667 k( 63) = ( 0.4000000 -0.6383681 0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.6383681 0.3138896), wk = 0.0133333 k( 65) = ( 0.4000000 -0.6383681 0.6277793), wk = 0.0133333 k( 66) = ( 0.4000000 -0.6383681 -0.9416689), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4161163 0.1883338), wk = 0.0066667 k( 68) = ( 0.4000000 -0.4161163 0.5022234), wk = 0.0066667 k( 69) = ( 0.4000000 -0.4161163 0.8161131), wk = 0.0066667 k( 70) = ( 0.4000000 -0.4161163 -0.7533352), wk = 0.0066667 k( 71) = ( 0.4000000 -0.4161163 -0.4394455), wk = 0.0066667 k( 72) = ( 0.4000000 -0.4161163 -0.1255559), wk = 0.0066667 k( 73) = ( 0.0000000 -0.2222518 0.1883338), wk = 0.0066667 k( 74) = ( 0.0000000 -0.2222518 0.5022234), wk = 0.0066667 k( 75) = ( 0.0000000 -0.2222518 0.8161131), wk = 0.0066667 k( 76) = ( 0.0000000 -0.2222518 -0.7533352), wk = 0.0066667 k( 77) = ( 0.0000000 -0.2222518 -0.4394455), wk = 0.0066667 k( 78) = ( 0.0000000 -0.2222518 -0.1255559), wk = 0.0066667 k( 79) = ( 0.0000000 -0.4445036 0.3766676), wk = 0.0066667 k( 80) = ( 0.0000000 -0.4445036 0.6905572), wk = 0.0066667 k( 81) = ( 0.0000000 -0.4445036 1.0044469), wk = 0.0066667 k( 82) = ( 0.0000000 -0.4445036 -0.5650014), wk = 0.0066667 k( 83) = ( 0.0000000 -0.4445036 -0.2511117), wk = 0.0066667 k( 84) = ( 0.0000000 -0.4445036 0.0627779), wk = 0.0066667 k( 85) = ( -0.2000000 0.0969323 0.1883338), wk = 0.0066667 k( 86) = ( -0.2000000 0.0969323 0.5022234), wk = 0.0066667 k( 87) = ( -0.2000000 0.0969323 0.8161131), wk = 0.0066667 k( 88) = ( -0.2000000 0.0969323 -0.7533352), wk = 0.0066667 k( 89) = ( -0.2000000 0.0969323 -0.4394455), wk = 0.0066667 k( 90) = ( -0.2000000 0.0969323 -0.1255559), wk = 0.0066667 k( 91) = ( -0.2000000 -0.1253195 0.3766676), wk = 0.0066667 k( 92) = ( -0.2000000 -0.1253195 0.6905572), wk = 0.0066667 k( 93) = ( -0.2000000 -0.1253195 1.0044469), wk = 0.0066667 k( 94) = ( -0.2000000 -0.1253195 -0.5650014), wk = 0.0066667 k( 95) = ( -0.2000000 -0.1253195 -0.2511117), wk = 0.0066667 k( 96) = ( -0.2000000 -0.1253195 0.0627779), wk = 0.0066667 k( 97) = ( -0.2000000 -0.3475713 0.5650014), wk = 0.0066667 k( 98) = ( -0.2000000 -0.3475713 0.8788910), wk = 0.0066667 k( 99) = ( -0.2000000 -0.3475713 1.1927807), wk = 0.0066667 k( 100) = ( -0.2000000 -0.3475713 -0.3766676), wk = 0.0066667 k( 101) = ( -0.2000000 -0.3475713 -0.0627779), wk = 0.0066667 k( 102) = ( -0.2000000 -0.3475713 0.2511117), wk = 0.0066667 k( 103) = ( -0.2000000 0.5414359 -0.1883338), wk = 0.0066667 k( 104) = ( -0.2000000 0.5414359 0.1255559), wk = 0.0066667 k( 105) = ( -0.2000000 0.5414359 0.4394455), wk = 0.0066667 k( 106) = ( -0.2000000 0.5414359 -1.1300027), wk = 0.0066667 k( 107) = ( -0.2000000 0.5414359 -0.8161131), wk = 0.0066667 k( 108) = ( -0.2000000 0.5414359 -0.5022234), wk = 0.0066667 k( 109) = ( -0.2000000 0.3191841 0.3138896), wk = 0.0133333 k( 110) = ( -0.2000000 0.3191841 0.6277793), wk = 0.0133333 k( 111) = ( -0.4000000 0.1938645 0.3766676), wk = 0.0066667 k( 112) = ( -0.4000000 0.1938645 0.6905572), wk = 0.0066667 k( 113) = ( -0.4000000 0.1938645 1.0044469), wk = 0.0066667 k( 114) = ( -0.4000000 0.1938645 -0.5650014), wk = 0.0066667 k( 115) = ( -0.4000000 0.1938645 -0.2511117), wk = 0.0066667 k( 116) = ( -0.4000000 0.1938645 0.0627779), wk = 0.0066667 k( 117) = ( -0.4000000 -0.0283873 0.5650014), wk = 0.0066667 k( 118) = ( -0.4000000 -0.0283873 0.8788910), wk = 0.0066667 k( 119) = ( -0.4000000 -0.0283873 1.1927807), wk = 0.0066667 k( 120) = ( -0.4000000 -0.0283873 -0.3766676), wk = 0.0066667 k( 121) = ( -0.4000000 -0.0283873 -0.0627779), wk = 0.0066667 k( 122) = ( -0.4000000 -0.0283873 0.2511117), wk = 0.0066667 k( 123) = ( -0.4000000 -0.2506391 0.7533352), wk = 0.0066667 k( 124) = ( -0.4000000 -0.2506391 1.0672248), wk = 0.0066667 k( 125) = ( -0.4000000 -0.2506391 1.3811144), wk = 0.0066667 k( 126) = ( -0.4000000 -0.2506391 -0.1883338), wk = 0.0066667 k( 127) = ( -0.4000000 -0.2506391 0.1255559), wk = 0.0066667 k( 128) = ( -0.4000000 -0.2506391 0.4394455), wk = 0.0066667 k( 129) = ( -0.4000000 0.6383681 0.3138896), wk = 0.0133333 k( 130) = ( -0.4000000 0.6383681 0.6277793), wk = 0.0133333 k( 131) = ( -0.4000000 0.4161163 0.1883338), wk = 0.0066667 k( 132) = ( -0.4000000 0.4161163 0.5022234), wk = 0.0066667 k( 133) = ( -0.4000000 0.4161163 0.8161131), wk = 0.0066667 k( 134) = ( -0.4000000 0.4161163 -0.7533352), wk = 0.0066667 k( 135) = ( -0.4000000 0.4161163 -0.4394455), wk = 0.0066667 k( 136) = ( -0.4000000 0.4161163 -0.1255559), wk = 0.0066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0066667 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0066667 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0066667 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0066667 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0066667 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0066667 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0066667 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0066667 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0066667 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0066667 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0066667 k( 17) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0066667 k( 18) = ( 0.2000000 -0.0000000 0.1666667), wk = 0.0066667 k( 19) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0066667 k( 20) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0066667 k( 21) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0066667 k( 22) = ( 0.2000000 -0.0000000 -0.1666667), wk = 0.0066667 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0066667 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0066667 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0066667 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0066667 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0066667 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0066667 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0066667 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0066667 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0066667 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0066667 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0066667 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0066667 k( 35) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0066667 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0066667 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0066667 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0066667 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0066667 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0066667 k( 41) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0066667 k( 46) = ( 0.4000000 -0.0000000 0.1666667), wk = 0.0066667 k( 47) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0066667 k( 48) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0066667 k( 49) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0066667 k( 50) = ( 0.4000000 -0.0000000 -0.1666667), wk = 0.0066667 k( 51) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0066667 k( 52) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0066667 k( 53) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0066667 k( 54) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0066667 k( 55) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0066667 k( 56) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0066667 k( 57) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0066667 k( 58) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0066667 k( 59) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0066667 k( 60) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0066667 k( 61) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0066667 k( 62) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0066667 k( 63) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 67) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0066667 k( 68) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0066667 k( 69) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0066667 k( 70) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0066667 k( 71) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0066667 k( 72) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0066667 k( 73) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0066667 k( 74) = ( 0.0000000 -0.2000000 0.3666667), wk = 0.0066667 k( 75) = ( 0.0000000 -0.2000000 0.5333333), wk = 0.0066667 k( 76) = ( 0.0000000 -0.2000000 -0.3000000), wk = 0.0066667 k( 77) = ( 0.0000000 -0.2000000 -0.1333333), wk = 0.0066667 k( 78) = ( 0.0000000 -0.2000000 0.0333333), wk = 0.0066667 k( 79) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0066667 k( 80) = ( 0.0000000 -0.4000000 0.5666667), wk = 0.0066667 k( 81) = ( 0.0000000 -0.4000000 0.7333333), wk = 0.0066667 k( 82) = ( 0.0000000 -0.4000000 -0.1000000), wk = 0.0066667 k( 83) = ( 0.0000000 -0.4000000 0.0666667), wk = 0.0066667 k( 84) = ( 0.0000000 -0.4000000 0.2333333), wk = 0.0066667 k( 85) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0066667 k( 86) = ( -0.2000000 0.0000000 0.3666667), wk = 0.0066667 k( 87) = ( -0.2000000 0.0000000 0.5333333), wk = 0.0066667 k( 88) = ( -0.2000000 0.0000000 -0.3000000), wk = 0.0066667 k( 89) = ( -0.2000000 0.0000000 -0.1333333), wk = 0.0066667 k( 90) = ( -0.2000000 0.0000000 0.0333333), wk = 0.0066667 k( 91) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0066667 k( 92) = ( -0.2000000 -0.2000000 0.5666667), wk = 0.0066667 k( 93) = ( -0.2000000 -0.2000000 0.7333333), wk = 0.0066667 k( 94) = ( -0.2000000 -0.2000000 -0.1000000), wk = 0.0066667 k( 95) = ( -0.2000000 -0.2000000 0.0666667), wk = 0.0066667 k( 96) = ( -0.2000000 -0.2000000 0.2333333), wk = 0.0066667 k( 97) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0066667 k( 98) = ( -0.2000000 -0.4000000 0.7666667), wk = 0.0066667 k( 99) = ( -0.2000000 -0.4000000 0.9333333), wk = 0.0066667 k( 100) = ( -0.2000000 -0.4000000 0.1000000), wk = 0.0066667 k( 101) = ( -0.2000000 -0.4000000 0.2666667), wk = 0.0066667 k( 102) = ( -0.2000000 -0.4000000 0.4333333), wk = 0.0066667 k( 103) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0066667 k( 104) = ( -0.2000000 0.4000000 -0.0333333), wk = 0.0066667 k( 105) = ( -0.2000000 0.4000000 0.1333333), wk = 0.0066667 k( 106) = ( -0.2000000 0.4000000 -0.7000000), wk = 0.0066667 k( 107) = ( -0.2000000 0.4000000 -0.5333333), wk = 0.0066667 k( 108) = ( -0.2000000 0.4000000 -0.3666667), wk = 0.0066667 k( 109) = ( -0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 110) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 111) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0066667 k( 112) = ( -0.4000000 0.0000000 0.5666667), wk = 0.0066667 k( 113) = ( -0.4000000 0.0000000 0.7333333), wk = 0.0066667 k( 114) = ( -0.4000000 0.0000000 -0.1000000), wk = 0.0066667 k( 115) = ( -0.4000000 0.0000000 0.0666667), wk = 0.0066667 k( 116) = ( -0.4000000 0.0000000 0.2333333), wk = 0.0066667 k( 117) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0066667 k( 118) = ( -0.4000000 -0.2000000 0.7666667), wk = 0.0066667 k( 119) = ( -0.4000000 -0.2000000 0.9333333), wk = 0.0066667 k( 120) = ( -0.4000000 -0.2000000 0.1000000), wk = 0.0066667 k( 121) = ( -0.4000000 -0.2000000 0.2666667), wk = 0.0066667 k( 122) = ( -0.4000000 -0.2000000 0.4333333), wk = 0.0066667 k( 123) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0066667 k( 124) = ( -0.4000000 -0.4000000 0.9666667), wk = 0.0066667 k( 125) = ( -0.4000000 -0.4000000 1.1333333), wk = 0.0066667 k( 126) = ( -0.4000000 -0.4000000 0.3000000), wk = 0.0066667 k( 127) = ( -0.4000000 -0.4000000 0.4666667), wk = 0.0066667 k( 128) = ( -0.4000000 -0.4000000 0.6333333), wk = 0.0066667 k( 129) = ( -0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 130) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 131) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0066667 k( 132) = ( -0.4000000 0.2000000 0.3666667), wk = 0.0066667 k( 133) = ( -0.4000000 0.2000000 0.5333333), wk = 0.0066667 k( 134) = ( -0.4000000 0.2000000 -0.3000000), wk = 0.0066667 k( 135) = ( -0.4000000 0.2000000 -0.1333333), wk = 0.0066667 k( 136) = ( -0.4000000 0.2000000 0.0333333), wk = 0.0066667 Dense grid: 94717 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 71291 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 514, 40) NL pseudopotentials 0.44 Mb ( 257, 112) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.02 Mb ( 2632) G-vector shells 0.01 Mb ( 1214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 514, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 31.98281, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 82.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 35.5 secs total energy = -213.76188302 Ry Harris-Foulkes estimate = -213.99315061 Ry estimated scf accuracy < 0.49269907 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 2.1 total cpu time spent up to now is 57.2 secs total energy = -213.83095645 Ry Harris-Foulkes estimate = -213.83502564 Ry estimated scf accuracy < 0.01161301 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 6.2 total cpu time spent up to now is 87.6 secs total energy = -213.83348110 Ry Harris-Foulkes estimate = -213.83344856 Ry estimated scf accuracy < 0.00055612 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 3.2 total cpu time spent up to now is 113.9 secs total energy = -213.83359220 Ry Harris-Foulkes estimate = -213.83358956 Ry estimated scf accuracy < 0.00003346 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.6 total cpu time spent up to now is 138.4 secs total energy = -213.83360177 Ry Harris-Foulkes estimate = -213.83359993 Ry estimated scf accuracy < 0.00000115 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 162.3 secs total energy = -213.83360220 Ry Harris-Foulkes estimate = -213.83360222 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 2.9 total cpu time spent up to now is 185.7 secs total energy = -213.83360222 Ry Harris-Foulkes estimate = -213.83360222 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-11, avg # of iterations = 3.0 total cpu time spent up to now is 208.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8923 PWs) bands (ev): -50.0750 -50.0750 -50.0740 -50.0740 -22.1219 -22.1219 -22.1123 -22.1123 -21.9531 -21.9531 -21.9416 -21.9416 -21.9262 -21.9262 -21.9219 -21.9219 -7.1111 -7.1111 -4.4297 -4.4297 -2.8130 -2.8130 -2.8086 -2.8086 -1.7747 -1.7747 0.2795 0.2795 0.2863 0.2863 2.2313 2.2313 3.5673 3.5673 4.2241 4.2241 4.3437 4.3437 5.1131 5.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3139 ( 8941 PWs) bands (ev): -50.0750 -50.0750 -50.0741 -50.0741 -22.1213 -22.1213 -22.1132 -22.1132 -21.9524 -21.9524 -21.9427 -21.9427 -21.9259 -21.9259 -21.9224 -21.9224 -6.9047 -6.9047 -4.3631 -4.3631 -3.4882 -3.4882 -3.0422 -3.0422 -1.2223 -1.2223 -0.0193 -0.0193 0.2276 0.2276 2.0129 2.0129 4.0990 4.0990 4.6005 4.6005 5.0553 5.0553 5.5160 5.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6278 ( 8944 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1198 -22.1198 -22.1152 -22.1152 -21.9506 -21.9506 -21.9451 -21.9451 -21.9252 -21.9252 -21.9233 -21.9233 -6.3300 -6.3300 -4.5192 -4.5192 -4.1841 -4.1841 -3.5008 -3.5008 -0.4858 -0.4858 -0.3418 -0.3418 0.3119 0.3119 1.2148 1.2148 4.1896 4.1896 4.5736 4.5736 5.8468 5.8468 5.9631 5.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9417 ( 8886 PWs) bands (ev): -50.0745 -50.0745 -50.0745 -50.0745 -22.1175 -22.1175 -22.1175 -22.1175 -21.9479 -21.9479 -21.9479 -21.9479 -21.9242 -21.9242 -21.9242 -21.9242 -5.4980 -5.4980 -5.4980 -5.4980 -3.9039 -3.9039 -3.9039 -3.9039 -0.2752 -0.2752 -0.2752 -0.2752 0.6280 0.6280 0.6280 0.6280 3.7190 3.7190 3.7190 3.7190 6.4272 6.4272 6.4272 6.4272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2223 0.1883 ( 8929 PWs) bands (ev): -50.0750 -50.0750 -50.0741 -50.0741 -22.1213 -22.1213 -22.1131 -22.1131 -21.9523 -21.9523 -21.9427 -21.9427 -21.9259 -21.9259 -21.9223 -21.9223 -6.9289 -6.9289 -4.5527 -4.5527 -3.4191 -3.4191 -2.8056 -2.8056 -1.2523 -1.2523 -0.0003 -0.0003 0.4546 0.4546 2.0916 2.0916 3.6641 3.6641 4.5126 4.5126 4.9117 4.9117 5.6662 5.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2223 0.5022 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1202 -22.1202 -22.1145 -22.1145 -21.9511 -21.9511 -21.9444 -21.9444 -21.9254 -21.9254 -21.9229 -21.9229 -6.5290 -6.5290 -4.6107 -4.6107 -4.0814 -4.0814 -3.0960 -3.0960 -0.7965 -0.7965 -0.2164 -0.2164 0.6114 0.6114 1.4901 1.4901 4.0113 4.0113 5.0839 5.0839 5.4652 5.4652 5.7980 5.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2223 0.8161 ( 8923 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1185 -22.1185 -22.1165 -22.1165 -21.9491 -21.9491 -21.9467 -21.9467 -21.9247 -21.9247 -21.9237 -21.9237 -5.9035 -5.9035 -5.2363 -5.2363 -3.9818 -3.9818 -3.6251 -3.6251 -0.4432 -0.4432 0.0505 0.0505 0.5670 0.5670 0.7801 0.7801 3.8265 3.8265 4.2983 4.2983 5.4955 5.4955 6.2209 6.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2223-0.7533 ( 8917 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1188 -22.1188 -22.1161 -22.1161 -21.9495 -21.9495 -21.9462 -21.9462 -21.9249 -21.9249 -21.9236 -21.9236 -6.0347 -6.0347 -5.0971 -5.0971 -4.0341 -4.0341 -3.5325 -3.5325 -0.4733 -0.4733 -0.0019 -0.0019 0.3945 0.3945 1.1027 1.1027 3.8196 3.8196 4.4277 4.4277 5.2479 5.2479 5.9445 5.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2223-0.4394 ( 8923 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1205 -22.1205 -22.1141 -22.1141 -21.9514 -21.9514 -21.9439 -21.9439 -21.9255 -21.9255 -21.9227 -21.9227 -6.6333 -6.6333 -4.5574 -4.5574 -3.9972 -3.9972 -3.0072 -3.0072 -0.8924 -0.8924 -0.1490 -0.1490 0.4704 0.4704 1.7601 1.7601 3.9520 3.9520 4.8826 4.8826 5.3580 5.3580 5.7439 5.7439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2223-0.1256 ( 8940 PWs) bands (ev): -50.0750 -50.0750 -50.0741 -50.0741 -22.1214 -22.1214 -22.1130 -22.1130 -21.9525 -21.9525 -21.9425 -21.9425 -21.9260 -21.9260 -21.9223 -21.9223 -6.9676 -6.9676 -4.5602 -4.5602 -3.2717 -3.2717 -2.8258 -2.8258 -1.3134 -1.3134 0.0742 0.0742 0.4149 0.4149 2.1253 2.1253 3.6500 3.6500 4.3476 4.3476 4.8473 4.8473 5.5495 5.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4445 0.3767 ( 8920 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1200 -22.1200 -22.1146 -22.1146 -21.9509 -21.9509 -21.9446 -21.9446 -21.9253 -21.9253 -21.9229 -21.9229 -6.5064 -6.5064 -4.9352 -4.9352 -4.0193 -4.0193 -2.7950 -2.7950 -1.0255 -1.0255 0.2827 0.2827 0.8191 0.8191 1.6046 1.6046 3.4801 3.4801 4.7201 4.7201 5.1499 5.1499 5.7053 5.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4445 0.6906 ( 8912 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1193 -22.1193 -22.1154 -22.1154 -21.9501 -21.9501 -21.9455 -21.9455 -21.9250 -21.9250 -21.9232 -21.9232 -6.2749 -6.2749 -5.1276 -5.1276 -4.0038 -4.0038 -3.1074 -3.1074 -0.8126 -0.8126 0.4445 0.4445 0.7432 0.7432 1.1870 1.1870 3.7315 3.7315 4.5136 4.5136 5.1189 5.1189 5.9411 5.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4445 1.0044 ( 8918 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1190 -22.1190 -22.1157 -22.1157 -21.9498 -21.9498 -21.9458 -21.9458 -21.9249 -21.9249 -21.9233 -21.9233 -6.2130 -6.2130 -5.1935 -5.1935 -3.7534 -3.7534 -3.4552 -3.4552 -0.5211 -0.5211 0.1637 0.1637 0.7131 0.7131 1.1451 1.1451 3.9990 3.9990 4.5985 4.5985 4.9090 4.9090 5.3300 5.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4445-0.5650 ( 8910 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1195 -22.1195 -22.1151 -22.1151 -21.9504 -21.9504 -21.9451 -21.9451 -21.9251 -21.9251 -21.9231 -21.9231 -6.3561 -6.3561 -5.0490 -5.0490 -4.0830 -4.0830 -2.9187 -2.9187 -0.9613 -0.9613 0.4051 0.4051 0.8228 0.8228 1.3917 1.3917 3.5895 3.5895 4.4374 4.4374 5.1809 5.1809 5.7792 5.7792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4445-0.2511 ( 8917 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1202 -22.1202 -22.1144 -22.1144 -21.9511 -21.9511 -21.9442 -21.9442 -21.9254 -21.9254 -21.9228 -21.9228 -6.5963 -6.5963 -4.8962 -4.8962 -3.8470 -3.8470 -2.8624 -2.8624 -0.9526 -0.9526 0.1717 0.1717 0.7445 0.7445 1.6964 1.6964 3.5421 3.5421 4.9292 4.9292 5.0540 5.0540 5.5500 5.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4445 0.0628 ( 8928 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1204 -22.1204 -22.1142 -22.1142 -21.9513 -21.9513 -21.9440 -21.9440 -21.9254 -21.9254 -21.9227 -21.9227 -6.6733 -6.6733 -4.8795 -4.8795 -3.4993 -3.4993 -3.1287 -3.1287 -0.8036 -0.8036 0.1529 0.1529 0.4813 0.4813 1.7922 1.7922 3.9076 3.9076 4.4483 4.4483 5.0169 5.0169 5.5598 5.5598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0969 0.1883 ( 8929 PWs) bands (ev): -50.0750 -50.0750 -50.0741 -50.0741 -22.1213 -22.1213 -22.1131 -22.1131 -21.9523 -21.9523 -21.9427 -21.9427 -21.9259 -21.9259 -21.9223 -21.9223 -6.9289 -6.9289 -4.5527 -4.5527 -3.4192 -3.4192 -2.8055 -2.8055 -1.2523 -1.2523 -0.0002 -0.0002 0.4545 0.4545 2.0916 2.0916 3.6641 3.6641 4.5126 4.5126 4.9117 4.9117 5.6662 5.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0969 0.5022 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1202 -22.1202 -22.1145 -22.1145 -21.9511 -21.9511 -21.9444 -21.9444 -21.9254 -21.9254 -21.9229 -21.9229 -6.5291 -6.5291 -4.6090 -4.6090 -4.0802 -4.0802 -3.1033 -3.1033 -0.8022 -0.8022 -0.1366 -0.1366 0.4574 0.4574 1.6301 1.6301 4.0342 4.0342 4.7204 4.7204 5.4502 5.4502 5.7557 5.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0969 0.8161 ( 8923 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1185 -22.1185 -22.1165 -22.1165 -21.9491 -21.9491 -21.9467 -21.9467 -21.9247 -21.9247 -21.9237 -21.9237 -5.9042 -5.9042 -5.2353 -5.2353 -3.9742 -3.9742 -3.6351 -3.6351 -0.4046 -0.4046 0.0239 0.0239 0.3807 0.3807 1.0011 1.0011 3.7989 3.7989 4.2661 4.2661 5.3143 5.3143 6.0899 6.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0969-0.7533 ( 8917 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1188 -22.1188 -22.1161 -22.1161 -21.9495 -21.9495 -21.9462 -21.9462 -21.9249 -21.9249 -21.9235 -21.9235 -6.0341 -6.0341 -5.0982 -5.0982 -4.0405 -4.0405 -3.5227 -3.5227 -0.5048 -0.5048 -0.0104 -0.0104 0.6963 0.6963 0.7771 0.7771 3.8476 3.8476 4.4968 4.4968 5.5420 5.5420 5.9373 5.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0969-0.4394 ( 8923 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1205 -22.1205 -22.1141 -22.1141 -21.9514 -21.9514 -21.9439 -21.9439 -21.9255 -21.9255 -21.9227 -21.9227 -6.6332 -6.6332 -4.5589 -4.5589 -3.9979 -3.9979 -3.0009 -3.0009 -0.8881 -0.8881 -0.2167 -0.2167 0.5844 0.5844 1.6649 1.6649 3.9381 3.9381 5.1785 5.1785 5.4411 5.4411 5.6231 5.6231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0969-0.1256 ( 8940 PWs) bands (ev): -50.0750 -50.0750 -50.0741 -50.0741 -22.1214 -22.1214 -22.1130 -22.1130 -21.9525 -21.9525 -21.9425 -21.9425 -21.9260 -21.9260 -21.9223 -21.9223 -6.9676 -6.9676 -4.5602 -4.5602 -3.2711 -3.2711 -2.8272 -2.8272 -1.3129 -1.3129 0.0855 0.0855 0.4014 0.4014 2.1277 2.1277 3.6599 3.6599 4.3375 4.3375 4.8351 4.8351 5.5702 5.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1253 0.3767 ( 8938 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1204 -22.1204 -22.1142 -22.1142 -21.9514 -21.9514 -21.9440 -21.9440 -21.9255 -21.9255 -21.9227 -21.9227 -6.6787 -6.6787 -4.8791 -4.8791 -3.4385 -3.4385 -3.1836 -3.1836 -0.7865 -0.7865 0.1143 0.1143 0.5043 0.5043 1.7855 1.7855 3.9342 3.9342 4.4421 4.4421 5.0267 5.0267 5.5258 5.5258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1253 0.6906 ( 8913 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1190 -22.1190 -22.1159 -22.1159 -21.9498 -21.9498 -21.9460 -21.9460 -21.9250 -21.9250 -21.9234 -21.9234 -6.0859 -6.0859 -4.9959 -4.9959 -3.9618 -3.9618 -3.6390 -3.6390 -0.4439 -0.4439 -0.1069 -0.1069 0.4884 0.4884 0.8850 0.8850 3.9472 3.9472 4.8875 4.8875 5.3229 5.3229 5.8065 5.8065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1253 1.0044 ( 8928 PWs) bands (ev): -50.0746 -50.0746 -50.0745 -50.0745 -22.1179 -22.1179 -22.1171 -22.1171 -21.9487 -21.9487 -21.9473 -21.9473 -21.9248 -21.9248 -21.9238 -21.9238 -5.6461 -5.6461 -5.3528 -5.3528 -3.9494 -3.9494 -3.8537 -3.8537 -0.1628 -0.1628 -0.0784 -0.0784 0.3460 0.3460 0.4292 0.4292 4.1400 4.1400 4.4468 4.4468 5.3578 5.3578 5.4819 5.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1253-0.5650 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1197 -22.1197 -22.1152 -22.1152 -21.9505 -21.9505 -21.9451 -21.9451 -21.9252 -21.9252 -21.9231 -21.9231 -6.3523 -6.3523 -4.8821 -4.8821 -3.8247 -3.8247 -3.4636 -3.4636 -0.6033 -0.6033 -0.0655 -0.0655 0.5361 0.5361 1.2618 1.2618 4.0279 4.0279 4.8948 4.8948 5.3637 5.3637 5.5530 5.5530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1253-0.2511 ( 8936 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1207 -22.1207 -22.1137 -22.1137 -21.9517 -21.9517 -21.9434 -21.9434 -21.9256 -21.9256 -21.9225 -21.9225 -6.8331 -6.8331 -4.9158 -4.9158 -3.1580 -3.1580 -3.0163 -3.0163 -0.8944 -0.8944 0.2744 0.2744 0.4761 0.4761 2.0167 2.0167 3.5947 3.5947 4.0435 4.0435 5.0392 5.0392 5.7197 5.7197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1253 0.0628 ( 8952 PWs) bands (ev): -50.0749 -50.0749 -50.0741 -50.0741 -22.1210 -22.1210 -22.1134 -22.1134 -21.9521 -21.9521 -21.9430 -21.9430 -21.9257 -21.9257 -21.9224 -21.9224 -6.9526 -6.9526 -4.9557 -4.9557 -2.8767 -2.8767 -2.8652 -2.8652 -1.0163 -1.0163 0.4520 0.4520 0.4674 0.4674 2.1328 2.1328 3.2505 3.2505 3.7504 3.7504 4.8557 4.8557 5.6183 5.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3476 0.5650 ( 8914 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1156 -22.1156 -21.9500 -21.9500 -21.9456 -21.9456 -21.9250 -21.9250 -21.9232 -21.9232 -6.2459 -6.2459 -5.1583 -5.1583 -3.9283 -3.9283 -3.2278 -3.2278 -0.7049 -0.7049 0.2919 0.2919 0.7918 0.7918 1.1823 1.1823 3.8391 3.8391 4.4663 4.4663 5.1408 5.1408 5.3262 5.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3476 0.8789 ( 8925 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1187 -22.1187 -22.1163 -22.1163 -21.9494 -21.9494 -21.9464 -21.9464 -21.9249 -21.9249 -21.9236 -21.9236 -5.9533 -5.9533 -5.0964 -5.0964 -3.9908 -3.9908 -3.6932 -3.6932 -0.4075 -0.4075 -0.0094 -0.0094 0.3687 0.3687 0.7772 0.7772 3.9755 3.9755 4.7001 4.7001 5.3055 5.3055 5.7621 5.7621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3476 1.1928 ( 8917 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1189 -22.1189 -22.1159 -22.1159 -21.9497 -21.9497 -21.9460 -21.9460 -21.9250 -21.9250 -21.9234 -21.9234 -6.0946 -6.0946 -5.1199 -5.1199 -4.0089 -4.0089 -3.4349 -3.4349 -0.6494 -0.6494 0.2847 0.2847 0.5732 0.5732 0.8991 0.8991 3.9299 3.9299 4.5938 4.5938 5.2703 5.2703 5.7909 5.7909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3476-0.3767 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1195 -22.1195 -22.1151 -22.1151 -21.9504 -21.9504 -21.9451 -21.9451 -21.9251 -21.9251 -21.9230 -21.9230 -6.4777 -6.4777 -5.2439 -5.2439 -3.6810 -3.6810 -2.9521 -2.9521 -0.6586 -0.6586 0.6120 0.6120 0.6344 0.6344 1.5888 1.5888 3.4746 3.4746 4.4122 4.4122 4.9811 4.9811 5.4494 5.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3476-0.0628 ( 8933 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1198 -22.1198 -22.1146 -22.1146 -21.9507 -21.9507 -21.9445 -21.9445 -21.9251 -21.9251 -21.9228 -21.9228 -6.6993 -6.6993 -5.3530 -5.3530 -3.1060 -3.1060 -2.9345 -2.9345 -0.3845 -0.3845 0.5215 0.5215 0.7080 0.7080 1.9251 1.9251 3.1969 3.1969 3.6256 3.6256 5.0777 5.0777 5.4835 5.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3476 0.2511 ( 8921 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1196 -22.1196 -22.1148 -22.1148 -21.9506 -21.9506 -21.9448 -21.9448 -21.9251 -21.9251 -21.9229 -21.9229 -6.6002 -6.6002 -5.3015 -5.3015 -3.4497 -3.4497 -2.8670 -2.8670 -0.5421 -0.5421 0.4979 0.4979 0.7814 0.7814 1.7863 1.7863 3.2329 3.2329 4.1609 4.1609 5.0470 5.0470 5.2459 5.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5414-0.1883 ( 8939 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1199 -22.1199 -22.1149 -22.1149 -21.9508 -21.9508 -21.9448 -21.9448 -21.9253 -21.9253 -21.9231 -21.9231 -6.4154 -6.4154 -4.7000 -4.7000 -4.1153 -4.1153 -3.2076 -3.2076 -0.7166 -0.7166 -0.1086 -0.1086 0.4434 0.4434 1.4915 1.4915 4.0515 4.0515 4.6229 4.6229 5.3930 5.3930 5.7576 5.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5414 0.1256 ( 8932 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1200 -22.1200 -22.1148 -22.1148 -21.9508 -21.9508 -21.9448 -21.9448 -21.9253 -21.9253 -21.9231 -21.9231 -6.4285 -6.4285 -4.6281 -4.6281 -4.0782 -4.0782 -3.3048 -3.3048 -0.6692 -0.6692 -0.2384 -0.2384 0.5228 0.5228 1.3103 1.3103 4.1042 4.1042 5.0493 5.0493 5.4646 5.4646 5.7943 5.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5414 0.4394 ( 8912 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1194 -22.1194 -22.1152 -22.1152 -21.9502 -21.9502 -21.9453 -21.9453 -21.9250 -21.9250 -21.9231 -21.9231 -6.3388 -6.3388 -5.1425 -5.1425 -4.0900 -4.0900 -2.8513 -2.8513 -0.7366 -0.7366 0.1241 0.1241 1.0561 1.0561 1.3533 1.3533 3.5251 3.5251 4.8119 4.8119 5.2111 5.2111 5.9179 5.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5414-1.1300 ( 8915 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1186 -22.1186 -22.1159 -22.1159 -21.9494 -21.9494 -21.9461 -21.9461 -21.9247 -21.9247 -21.9233 -21.9233 -6.2820 -6.2820 -5.5699 -5.5699 -3.6688 -3.6688 -2.9723 -2.9723 -0.2875 -0.2875 0.4240 0.4240 1.0510 1.0510 1.4708 1.4708 3.3403 3.3403 4.2708 4.2708 4.8072 4.8072 5.1584 5.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5414-0.8161 ( 8918 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1185 -22.1185 -22.1160 -22.1160 -21.9493 -21.9493 -21.9462 -21.9462 -21.9246 -21.9246 -21.9233 -21.9233 -6.2787 -6.2787 -5.6120 -5.6120 -3.5555 -3.5555 -3.0588 -3.0588 -0.2106 -0.2106 0.6462 0.6462 0.8004 0.8004 1.4472 1.4472 3.4408 3.4408 4.1281 4.1281 4.9473 4.9473 5.2047 5.2047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5414-0.5022 ( 8910 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1154 -22.1154 -21.9501 -21.9501 -21.9455 -21.9455 -21.9249 -21.9249 -21.9231 -21.9231 -6.3215 -6.3215 -5.2514 -5.2514 -4.0360 -4.0360 -2.8225 -2.8225 -0.6795 -0.6795 0.2013 0.2013 1.0424 1.0424 1.4793 1.4793 3.4163 3.4163 4.6112 4.6112 5.2029 5.2029 5.5584 5.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3192 0.0000 ( 8943 PWs) bands (ev): -50.0749 -50.0749 -50.0741 -50.0741 -22.1211 -22.1211 -22.1135 -22.1135 -21.9521 -21.9521 -21.9431 -21.9431 -21.9258 -21.9258 -21.9225 -21.9225 -6.8163 -6.8163 -4.3353 -4.3353 -3.6905 -3.6905 -3.1279 -3.1279 -1.0661 -1.0661 -0.1073 -0.1073 0.2220 0.2220 1.8871 1.8871 4.2782 4.2782 4.7907 4.7907 5.2301 5.2301 5.5778 5.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3192 0.3139 ( 8954 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1207 -22.1207 -22.1141 -22.1141 -21.9516 -21.9516 -21.9438 -21.9438 -21.9256 -21.9256 -21.9227 -21.9227 -6.6608 -6.6608 -4.3616 -4.3616 -4.2927 -4.2927 -2.7947 -2.7947 -0.8243 -0.8243 -0.4652 -0.4652 0.6989 0.6989 1.7975 1.7975 3.7541 3.7541 5.3789 5.3789 5.6573 5.6573 5.7536 5.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3192 0.6278 ( 8900 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1154 -22.1154 -21.9500 -21.9500 -21.9456 -21.9456 -21.9249 -21.9249 -21.9232 -21.9232 -6.2705 -6.2705 -5.1584 -5.1584 -4.0822 -4.0822 -3.0081 -3.0081 -0.3650 -0.3650 -0.2418 -0.2418 0.8164 0.8164 1.5479 1.5479 3.7042 3.7042 4.7544 4.7544 4.7783 4.7783 5.7337 5.8532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3192-0.9417 ( 8882 PWs) bands (ev): -50.0745 -50.0745 -50.0745 -50.0745 -22.1174 -22.1174 -22.1172 -22.1172 -21.9482 -21.9482 -21.9474 -21.9474 -21.9244 -21.9244 -21.9237 -21.9237 -5.7758 -5.7758 -5.7748 -5.7748 -3.6016 -3.6016 -3.5863 -3.5863 -0.1409 -0.1409 0.2351 0.2351 0.5849 0.5849 1.2834 1.2834 3.8440 3.8440 3.9926 3.9926 5.0869 5.0869 5.6882 5.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1939 0.3767 ( 8920 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1200 -22.1200 -22.1146 -22.1146 -21.9509 -21.9509 -21.9446 -21.9446 -21.9253 -21.9253 -21.9229 -21.9229 -6.5064 -6.5064 -4.9352 -4.9352 -4.0194 -4.0194 -2.7950 -2.7950 -1.0255 -1.0255 0.2828 0.2828 0.8191 0.8191 1.6046 1.6046 3.4801 3.4801 4.7201 4.7201 5.1499 5.1499 5.7053 5.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1939 0.6906 ( 8912 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1193 -22.1193 -22.1154 -22.1154 -21.9501 -21.9501 -21.9455 -21.9455 -21.9250 -21.9250 -21.9232 -21.9232 -6.2750 -6.2750 -5.1281 -5.1281 -3.9995 -3.9995 -3.1130 -3.1130 -0.8051 -0.8051 0.3575 0.3575 0.8078 0.8078 1.2379 1.2379 3.7493 3.7493 4.4166 4.4166 5.1408 5.1408 5.5355 5.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1939 1.0044 ( 8918 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1190 -22.1190 -22.1157 -22.1157 -21.9498 -21.9498 -21.9458 -21.9458 -21.9249 -21.9249 -21.9233 -21.9233 -6.2130 -6.2130 -5.1931 -5.1931 -3.7597 -3.7597 -3.4486 -3.4486 -0.5343 -0.5343 0.2506 0.2506 0.6061 0.6061 1.1667 1.1667 4.0185 4.0185 4.4881 4.4881 4.9881 4.9881 5.6211 5.6211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1939-0.5650 ( 8910 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1195 -22.1195 -22.1151 -22.1151 -21.9504 -21.9504 -21.9451 -21.9451 -21.9251 -21.9251 -21.9231 -21.9231 -6.3560 -6.3560 -5.0490 -5.0490 -4.0843 -4.0843 -2.9156 -2.9156 -0.9633 -0.9633 0.3732 0.3732 0.9614 0.9614 1.2562 1.2562 3.5694 3.5694 4.6037 4.6037 5.1130 5.1130 5.8767 5.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1939-0.2511 ( 8917 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1202 -22.1202 -22.1144 -22.1144 -21.9511 -21.9511 -21.9442 -21.9442 -21.9254 -21.9254 -21.9228 -21.9228 -6.5963 -6.5963 -4.8956 -4.8956 -3.8480 -3.8480 -2.8629 -2.8629 -0.9544 -0.9544 0.2404 0.2404 0.6397 0.6397 1.7425 1.7425 3.5736 3.5736 4.7071 4.7071 5.1150 5.1150 5.6552 5.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1939 0.0628 ( 8928 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1204 -22.1204 -22.1142 -22.1142 -21.9513 -21.9513 -21.9440 -21.9440 -21.9254 -21.9254 -21.9227 -21.9227 -6.6733 -6.6733 -4.8798 -4.8798 -3.4978 -3.4978 -3.1293 -3.1293 -0.8002 -0.8002 0.0945 0.0945 0.5539 0.5539 1.7723 1.7723 3.8463 3.8463 4.5712 4.5712 5.0538 5.0538 5.4688 5.4688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0284 0.5650 ( 8914 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1155 -22.1155 -21.9500 -21.9500 -21.9456 -21.9456 -21.9250 -21.9250 -21.9232 -21.9232 -6.2458 -6.2458 -5.1578 -5.1578 -3.9341 -3.9341 -3.2209 -3.2209 -0.7167 -0.7167 0.4690 0.4690 0.5922 0.5922 1.1856 1.1856 3.8342 3.8342 4.4796 4.4796 5.1219 5.1219 5.7989 5.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0284 0.8789 ( 8925 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1187 -22.1187 -22.1163 -22.1163 -21.9494 -21.9494 -21.9464 -21.9464 -21.9249 -21.9249 -21.9236 -21.9236 -5.9532 -5.9532 -5.0969 -5.0969 -3.9914 -3.9914 -3.6919 -3.6919 -0.4004 -0.4004 -0.0625 -0.0625 0.5281 0.5281 0.6555 0.6555 3.9590 3.9590 4.7930 4.7930 5.2897 5.2897 5.7315 5.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0284 1.1928 ( 8917 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1189 -22.1189 -22.1159 -22.1159 -21.9497 -21.9497 -21.9460 -21.9460 -21.9250 -21.9250 -21.9234 -21.9234 -6.0948 -6.0948 -5.1197 -5.1197 -4.0049 -4.0049 -3.4402 -3.4402 -0.6400 -0.6400 0.2724 0.2724 0.4922 0.4922 1.0100 1.0100 3.9776 3.9776 4.4512 4.4512 5.2781 5.2781 5.6096 5.6096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0284-0.3767 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1195 -22.1195 -22.1151 -22.1151 -21.9504 -21.9504 -21.9451 -21.9451 -21.9251 -21.9251 -21.9230 -21.9230 -6.4777 -6.4777 -5.2443 -5.2443 -3.6765 -3.6765 -2.9573 -2.9573 -0.6504 -0.6504 0.4021 0.4021 0.8786 0.8786 1.5710 1.5710 3.4351 3.4351 4.5102 4.5102 4.9866 4.9866 5.1611 5.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0284-0.0628 ( 8933 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1198 -22.1198 -22.1146 -22.1146 -21.9507 -21.9507 -21.9445 -21.9445 -21.9251 -21.9251 -21.9228 -21.9228 -6.6993 -6.6993 -5.3529 -5.3529 -3.1082 -3.1082 -2.9322 -2.9322 -0.3863 -0.3863 0.5715 0.5715 0.6561 0.6561 1.9235 1.9235 3.2210 3.2210 3.6023 3.6023 5.0666 5.0666 5.5202 5.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0284 0.2511 ( 8921 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1196 -22.1196 -22.1148 -22.1148 -21.9506 -21.9506 -21.9448 -21.9448 -21.9251 -21.9251 -21.9229 -21.9229 -6.6002 -6.6002 -5.3014 -5.3014 -3.4513 -3.4513 -2.8652 -2.8652 -0.5449 -0.5449 0.5704 0.5704 0.7016 0.7016 1.7872 1.7872 3.2537 3.2537 4.1335 4.1335 5.0202 5.0202 5.3296 5.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2506 0.7533 ( 8910 PWs) bands (ev): -50.0746 -50.0746 -50.0745 -50.0745 -22.1179 -22.1179 -22.1170 -22.1170 -21.9486 -21.9486 -21.9473 -21.9472 -21.9246 -21.9246 -21.9238 -21.9238 -5.7265 -5.7265 -5.4195 -5.4195 -3.8559 -3.8559 -3.7869 -3.7869 -0.3582 -0.3582 0.0795 0.0795 0.3918 0.3918 0.8553 0.8553 3.8655 3.8655 4.0521 4.0521 5.4147 5.4147 6.4447 6.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2506 1.0672 ( 8911 PWs) bands (ev): -50.0745 -50.0745 -50.0745 -50.0745 -22.1178 -22.1178 -22.1172 -22.1172 -21.9485 -21.9485 -21.9474 -21.9474 -21.9246 -21.9246 -21.9239 -21.9239 -5.6387 -5.6387 -5.4256 -5.4256 -3.8932 -3.8932 -3.8417 -3.8417 -0.3350 -0.3350 -0.0316 -0.0316 0.4139 0.4139 0.7358 0.7358 3.8588 3.8588 3.9891 3.9891 5.6068 5.6068 6.3621 6.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2506 1.3811 ( 8901 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1183 -22.1183 -22.1163 -22.1163 -21.9490 -21.9490 -21.9466 -21.9466 -21.9246 -21.9246 -21.9235 -21.9235 -6.1081 -6.1081 -5.5464 -5.5464 -3.5366 -3.5366 -3.4639 -3.4639 -0.2367 -0.2367 0.3717 0.3717 0.6896 0.6896 1.3219 1.3219 3.8948 3.8948 4.1446 4.1446 4.8118 4.8118 5.2896 5.2896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2506-0.1883 ( 8936 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1185 -22.1185 -22.1158 -22.1158 -21.9493 -21.9493 -21.9461 -21.9461 -21.9245 -21.9245 -21.9232 -21.9232 -6.4550 -6.4550 -5.7687 -5.7687 -3.0393 -3.0393 -3.0229 -3.0229 0.2254 0.2254 0.6995 0.6995 0.8999 0.8999 1.6502 1.6502 3.0885 3.0885 3.2368 3.2368 5.0697 5.0697 5.2370 5.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2506 0.1256 ( 8944 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1186 -22.1186 -22.1158 -22.1158 -21.9494 -21.9494 -21.9461 -21.9461 -21.9245 -21.9245 -21.9232 -21.9232 -6.4897 -6.4897 -5.7940 -5.7940 -2.9748 -2.9748 -2.9671 -2.9671 0.3194 0.3194 0.7526 0.7526 0.8610 0.8610 1.6811 1.6811 2.9614 2.9614 3.1029 3.1029 5.1648 5.1648 5.2906 5.2906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2506 0.4394 ( 8903 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1184 -22.1184 -22.1162 -22.1162 -21.9491 -21.9491 -21.9464 -21.9464 -21.9246 -21.9246 -21.9234 -21.9234 -6.1961 -6.1961 -5.5965 -5.5965 -3.4313 -3.4313 -3.3684 -3.3684 -0.1618 -0.1618 0.4304 0.4304 0.7910 0.7910 1.4103 1.4103 3.7956 3.7956 4.0287 4.0287 4.7456 4.7456 5.1865 5.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6384 0.0000 ( 8916 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1189 -22.1189 -22.1161 -22.1161 -21.9496 -21.9496 -21.9462 -21.9462 -21.9248 -21.9248 -21.9237 -21.9237 -6.0210 -6.0210 -4.9231 -4.9231 -4.0854 -4.0854 -3.6765 -3.6765 -0.3534 -0.3534 -0.3028 -0.3028 0.4243 0.4243 0.9125 0.9125 3.8519 3.8519 4.1196 4.1196 6.2404 6.2404 6.3827 6.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6384 0.3139 ( 8902 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1187 -22.1187 -22.1161 -22.1161 -21.9493 -21.9493 -21.9463 -21.9463 -21.9247 -21.9247 -21.9235 -21.9235 -6.0626 -6.0626 -5.3102 -5.3102 -3.9831 -3.9831 -3.3168 -3.3168 -0.3895 -0.3895 0.0506 0.0506 0.8081 0.8081 1.0121 1.0121 3.9285 3.9285 4.2410 4.2410 5.5849 5.5849 5.8087 5.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6384 0.6278 ( 8921 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1180 -22.1180 -22.1165 -22.1165 -21.9487 -21.9487 -21.9469 -21.9469 -21.9244 -21.9244 -21.9235 -21.9235 -6.1606 -6.1606 -5.8457 -5.8457 -3.5720 -3.5720 -2.9194 -2.9194 0.0398 0.0398 0.5189 0.5189 1.1050 1.1050 1.3799 1.3799 3.1748 3.1748 4.0814 4.0814 5.0695 5.0695 5.1126 5.1126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6384-0.9417 ( 8946 PWs) bands (ev): -50.0745 -50.0745 -50.0745 -50.0745 -22.1172 -22.1172 -22.1172 -22.1171 -21.9480 -21.9480 -21.9475 -21.9475 -21.9241 -21.9241 -21.9237 -21.9237 -6.1399 -6.1399 -6.1396 -6.1396 -3.0419 -3.0419 -3.0374 -3.0374 0.5597 0.5597 0.7492 0.7492 1.0706 1.0706 1.3633 1.3633 3.0754 3.0754 3.0773 3.0773 4.9652 4.9652 5.2218 5.2218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4161 0.1883 ( 8939 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1199 -22.1199 -22.1149 -22.1149 -21.9508 -21.9508 -21.9448 -21.9448 -21.9253 -21.9253 -21.9231 -21.9231 -6.4151 -6.4151 -4.7017 -4.7017 -4.1176 -4.1176 -3.1993 -3.1993 -0.7133 -0.7133 -0.1906 -0.1906 0.6410 0.6410 1.3012 1.3012 4.0249 4.0249 4.9947 4.9947 5.4702 5.4702 5.7473 5.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4161 0.5022 ( 8910 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1154 -22.1154 -21.9501 -21.9501 -21.9455 -21.9455 -21.9249 -21.9249 -21.9231 -21.9231 -6.3214 -6.3214 -5.2514 -5.2514 -4.0377 -4.0377 -2.8192 -2.8192 -0.6846 -0.6846 0.2115 0.2115 1.1031 1.1031 1.3803 1.3803 3.4205 3.4205 4.7150 4.7150 5.1707 5.1707 5.7769 5.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4161 0.8161 ( 8918 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1185 -22.1185 -22.1160 -22.1160 -21.9493 -21.9493 -21.9462 -21.9462 -21.9246 -21.9246 -21.9233 -21.9233 -6.2787 -6.2787 -5.6122 -5.6122 -3.5474 -3.5474 -3.0690 -3.0690 -0.1749 -0.1749 0.4284 0.4284 0.9988 0.9988 1.4827 1.4827 3.4237 3.4237 4.1173 4.1173 4.7234 4.7234 5.1496 5.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4161-0.7533 ( 8915 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1186 -22.1186 -22.1159 -22.1159 -21.9494 -21.9494 -21.9461 -21.9461 -21.9247 -21.9247 -21.9233 -21.9233 -6.2820 -6.2820 -5.5697 -5.5697 -3.6750 -3.6750 -2.9637 -2.9637 -0.3152 -0.3152 0.5768 0.5768 0.9243 0.9243 1.4121 1.4121 3.3566 3.3566 4.3090 4.3090 5.0086 5.0086 5.2894 5.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4161-0.4394 ( 8912 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1194 -22.1194 -22.1152 -22.1152 -21.9502 -21.9502 -21.9453 -21.9453 -21.9250 -21.9250 -21.9231 -21.9231 -6.3390 -6.3390 -5.1424 -5.1424 -4.0871 -4.0871 -2.8573 -2.8573 -0.7284 -0.7284 0.1187 0.1187 0.9363 0.9363 1.5319 1.5319 3.5209 3.5209 4.5921 4.5921 5.2760 5.2760 5.5507 5.5507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4161-0.1256 ( 8932 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1200 -22.1200 -22.1148 -22.1148 -21.9508 -21.9508 -21.9448 -21.9448 -21.9253 -21.9253 -21.9231 -21.9231 -6.4287 -6.4287 -4.6264 -4.6264 -4.0766 -4.0766 -3.3113 -3.3113 -0.6793 -0.6793 -0.1518 -0.1518 0.3616 0.3616 1.4463 1.4463 4.1219 4.1219 4.7422 4.7422 5.4317 5.4317 5.7905 5.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2223 0.1883 ( 8929 PWs) bands (ev): -50.0750 -50.0750 -50.0741 -50.0741 -22.1213 -22.1213 -22.1131 -22.1131 -21.9523 -21.9523 -21.9427 -21.9427 -21.9259 -21.9259 -21.9223 -21.9223 -6.9289 -6.9289 -4.5527 -4.5527 -3.4192 -3.4192 -2.8055 -2.8055 -1.2523 -1.2523 -0.0002 -0.0002 0.4545 0.4545 2.0916 2.0916 3.6641 3.6641 4.5126 4.5126 4.9117 4.9117 5.6662 5.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2223 0.5022 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1202 -22.1202 -22.1145 -22.1145 -21.9511 -21.9511 -21.9444 -21.9444 -21.9254 -21.9254 -21.9229 -21.9229 -6.5291 -6.5291 -4.6090 -4.6090 -4.0802 -4.0802 -3.1033 -3.1033 -0.8022 -0.8022 -0.1366 -0.1366 0.4574 0.4574 1.6301 1.6301 4.0342 4.0342 4.7204 4.7204 5.4502 5.4502 5.7557 5.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2223 0.8161 ( 8923 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1185 -22.1185 -22.1165 -22.1165 -21.9491 -21.9491 -21.9467 -21.9467 -21.9247 -21.9247 -21.9237 -21.9237 -5.9042 -5.9042 -5.2353 -5.2353 -3.9742 -3.9742 -3.6351 -3.6351 -0.4046 -0.4046 0.0239 0.0239 0.3807 0.3807 1.0011 1.0011 3.7989 3.7989 4.2661 4.2661 5.3143 5.3143 6.0899 6.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2223-0.7533 ( 8917 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1188 -22.1188 -22.1161 -22.1161 -21.9495 -21.9495 -21.9462 -21.9462 -21.9249 -21.9249 -21.9235 -21.9235 -6.0341 -6.0341 -5.0982 -5.0982 -4.0405 -4.0405 -3.5227 -3.5227 -0.5048 -0.5048 -0.0104 -0.0104 0.6963 0.6963 0.7771 0.7771 3.8476 3.8476 4.4968 4.4968 5.5420 5.5420 5.9373 5.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2223-0.4394 ( 8923 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1205 -22.1205 -22.1141 -22.1141 -21.9514 -21.9514 -21.9439 -21.9439 -21.9255 -21.9255 -21.9227 -21.9227 -6.6332 -6.6332 -4.5589 -4.5589 -3.9979 -3.9979 -3.0009 -3.0009 -0.8881 -0.8881 -0.2167 -0.2167 0.5844 0.5844 1.6649 1.6649 3.9381 3.9381 5.1785 5.1785 5.4411 5.4411 5.6231 5.6231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2223-0.1256 ( 8940 PWs) bands (ev): -50.0750 -50.0750 -50.0741 -50.0741 -22.1214 -22.1214 -22.1130 -22.1130 -21.9525 -21.9525 -21.9425 -21.9425 -21.9260 -21.9260 -21.9223 -21.9223 -6.9676 -6.9676 -4.5602 -4.5602 -3.2711 -3.2711 -2.8272 -2.8272 -1.3129 -1.3129 0.0855 0.0855 0.4014 0.4014 2.1277 2.1277 3.6599 3.6599 4.3375 4.3375 4.8351 4.8351 5.5702 5.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4445 0.3767 ( 8920 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1200 -22.1200 -22.1146 -22.1146 -21.9509 -21.9509 -21.9446 -21.9446 -21.9253 -21.9253 -21.9229 -21.9229 -6.5064 -6.5064 -4.9352 -4.9352 -4.0194 -4.0194 -2.7950 -2.7950 -1.0255 -1.0255 0.2828 0.2828 0.8191 0.8191 1.6046 1.6046 3.4801 3.4801 4.7201 4.7201 5.1499 5.1499 5.7053 5.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4445 0.6906 ( 8912 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1193 -22.1193 -22.1154 -22.1154 -21.9501 -21.9501 -21.9455 -21.9455 -21.9250 -21.9250 -21.9232 -21.9232 -6.2750 -6.2750 -5.1281 -5.1281 -3.9995 -3.9995 -3.1130 -3.1130 -0.8051 -0.8051 0.3575 0.3575 0.8078 0.8078 1.2379 1.2379 3.7493 3.7493 4.4166 4.4166 5.1408 5.1408 5.5355 5.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4445 1.0044 ( 8918 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1190 -22.1190 -22.1157 -22.1157 -21.9498 -21.9498 -21.9458 -21.9458 -21.9249 -21.9249 -21.9233 -21.9233 -6.2130 -6.2130 -5.1931 -5.1931 -3.7597 -3.7597 -3.4486 -3.4486 -0.5343 -0.5343 0.2506 0.2506 0.6061 0.6061 1.1667 1.1667 4.0185 4.0185 4.4881 4.4881 4.9881 4.9881 5.6211 5.6211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4445-0.5650 ( 8910 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1195 -22.1195 -22.1151 -22.1151 -21.9504 -21.9504 -21.9451 -21.9451 -21.9251 -21.9251 -21.9231 -21.9231 -6.3560 -6.3560 -5.0490 -5.0490 -4.0843 -4.0843 -2.9156 -2.9156 -0.9633 -0.9633 0.3732 0.3732 0.9614 0.9614 1.2562 1.2562 3.5694 3.5694 4.6037 4.6037 5.1130 5.1130 5.8767 5.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4445-0.2511 ( 8917 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1202 -22.1202 -22.1144 -22.1144 -21.9511 -21.9511 -21.9442 -21.9442 -21.9254 -21.9254 -21.9228 -21.9228 -6.5963 -6.5963 -4.8956 -4.8956 -3.8480 -3.8480 -2.8629 -2.8629 -0.9544 -0.9544 0.2404 0.2404 0.6397 0.6397 1.7425 1.7425 3.5736 3.5736 4.7071 4.7071 5.1150 5.1150 5.6552 5.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4445 0.0628 ( 8928 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1204 -22.1204 -22.1142 -22.1142 -21.9513 -21.9513 -21.9440 -21.9440 -21.9254 -21.9254 -21.9227 -21.9227 -6.6733 -6.6733 -4.8798 -4.8798 -3.4978 -3.4978 -3.1293 -3.1293 -0.8002 -0.8002 0.0945 0.0945 0.5539 0.5539 1.7723 1.7723 3.8463 3.8463 4.5712 4.5712 5.0538 5.0538 5.4688 5.4688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0969 0.1883 ( 8929 PWs) bands (ev): -50.0750 -50.0750 -50.0741 -50.0741 -22.1213 -22.1213 -22.1131 -22.1131 -21.9523 -21.9523 -21.9427 -21.9427 -21.9259 -21.9259 -21.9223 -21.9223 -6.9289 -6.9289 -4.5527 -4.5527 -3.4191 -3.4191 -2.8056 -2.8056 -1.2523 -1.2523 -0.0003 -0.0003 0.4546 0.4546 2.0916 2.0916 3.6641 3.6641 4.5126 4.5126 4.9117 4.9117 5.6662 5.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0969 0.5022 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1202 -22.1202 -22.1145 -22.1145 -21.9511 -21.9511 -21.9444 -21.9444 -21.9254 -21.9254 -21.9229 -21.9229 -6.5290 -6.5290 -4.6107 -4.6107 -4.0814 -4.0814 -3.0960 -3.0960 -0.7965 -0.7965 -0.2164 -0.2164 0.6114 0.6114 1.4901 1.4901 4.0113 4.0113 5.0839 5.0839 5.4652 5.4652 5.7980 5.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0969 0.8161 ( 8923 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1185 -22.1185 -22.1165 -22.1165 -21.9491 -21.9491 -21.9467 -21.9467 -21.9247 -21.9247 -21.9237 -21.9237 -5.9035 -5.9035 -5.2363 -5.2363 -3.9818 -3.9818 -3.6251 -3.6251 -0.4432 -0.4432 0.0505 0.0505 0.5670 0.5670 0.7801 0.7801 3.8265 3.8265 4.2983 4.2983 5.4955 5.4955 6.2209 6.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0969-0.7533 ( 8917 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1188 -22.1188 -22.1161 -22.1161 -21.9495 -21.9495 -21.9462 -21.9462 -21.9249 -21.9249 -21.9236 -21.9236 -6.0347 -6.0347 -5.0971 -5.0971 -4.0341 -4.0341 -3.5325 -3.5325 -0.4733 -0.4733 -0.0019 -0.0019 0.3945 0.3945 1.1027 1.1027 3.8196 3.8196 4.4277 4.4277 5.2479 5.2479 5.9445 5.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0969-0.4394 ( 8923 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1205 -22.1205 -22.1141 -22.1141 -21.9514 -21.9514 -21.9439 -21.9439 -21.9255 -21.9255 -21.9227 -21.9227 -6.6333 -6.6333 -4.5574 -4.5574 -3.9972 -3.9972 -3.0072 -3.0072 -0.8924 -0.8924 -0.1490 -0.1490 0.4704 0.4704 1.7601 1.7601 3.9520 3.9520 4.8826 4.8826 5.3580 5.3580 5.7439 5.7439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0969-0.1256 ( 8940 PWs) bands (ev): -50.0750 -50.0750 -50.0741 -50.0741 -22.1214 -22.1214 -22.1130 -22.1130 -21.9525 -21.9525 -21.9425 -21.9425 -21.9260 -21.9260 -21.9223 -21.9223 -6.9676 -6.9676 -4.5602 -4.5602 -3.2717 -3.2717 -2.8258 -2.8258 -1.3134 -1.3134 0.0742 0.0742 0.4149 0.4149 2.1253 2.1253 3.6500 3.6500 4.3476 4.3476 4.8473 4.8473 5.5495 5.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1253 0.3767 ( 8938 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1204 -22.1204 -22.1142 -22.1142 -21.9514 -21.9514 -21.9440 -21.9440 -21.9255 -21.9255 -21.9227 -21.9227 -6.6787 -6.6787 -4.8791 -4.8791 -3.4385 -3.4385 -3.1836 -3.1836 -0.7865 -0.7865 0.1143 0.1143 0.5043 0.5043 1.7855 1.7855 3.9342 3.9342 4.4421 4.4421 5.0267 5.0267 5.5258 5.5258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1253 0.6906 ( 8913 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1190 -22.1190 -22.1159 -22.1159 -21.9498 -21.9498 -21.9460 -21.9460 -21.9250 -21.9250 -21.9234 -21.9234 -6.0859 -6.0859 -4.9959 -4.9959 -3.9618 -3.9618 -3.6390 -3.6390 -0.4439 -0.4439 -0.1069 -0.1069 0.4884 0.4884 0.8850 0.8850 3.9472 3.9472 4.8875 4.8875 5.3229 5.3229 5.8065 5.8065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1253 1.0044 ( 8928 PWs) bands (ev): -50.0746 -50.0746 -50.0745 -50.0745 -22.1179 -22.1179 -22.1171 -22.1171 -21.9487 -21.9487 -21.9473 -21.9473 -21.9248 -21.9248 -21.9238 -21.9238 -5.6461 -5.6461 -5.3528 -5.3528 -3.9494 -3.9494 -3.8537 -3.8537 -0.1628 -0.1628 -0.0784 -0.0784 0.3460 0.3460 0.4292 0.4292 4.1400 4.1400 4.4468 4.4468 5.3578 5.3578 5.4819 5.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1253-0.5650 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1197 -22.1197 -22.1152 -22.1152 -21.9505 -21.9505 -21.9451 -21.9451 -21.9252 -21.9252 -21.9231 -21.9231 -6.3523 -6.3523 -4.8821 -4.8821 -3.8247 -3.8247 -3.4636 -3.4636 -0.6033 -0.6033 -0.0655 -0.0655 0.5361 0.5361 1.2618 1.2618 4.0279 4.0279 4.8948 4.8948 5.3637 5.3637 5.5530 5.5530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1253-0.2511 ( 8936 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1207 -22.1207 -22.1137 -22.1137 -21.9517 -21.9517 -21.9434 -21.9434 -21.9256 -21.9256 -21.9225 -21.9225 -6.8331 -6.8331 -4.9158 -4.9158 -3.1580 -3.1580 -3.0163 -3.0163 -0.8944 -0.8944 0.2744 0.2744 0.4761 0.4761 2.0167 2.0167 3.5947 3.5947 4.0435 4.0435 5.0392 5.0392 5.7197 5.7197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1253 0.0628 ( 8952 PWs) bands (ev): -50.0749 -50.0749 -50.0741 -50.0741 -22.1210 -22.1210 -22.1134 -22.1134 -21.9521 -21.9521 -21.9430 -21.9430 -21.9257 -21.9257 -21.9224 -21.9224 -6.9526 -6.9526 -4.9557 -4.9557 -2.8767 -2.8767 -2.8652 -2.8652 -1.0163 -1.0163 0.4520 0.4520 0.4674 0.4674 2.1328 2.1328 3.2505 3.2505 3.7504 3.7504 4.8557 4.8557 5.6183 5.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3476 0.5650 ( 8914 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1155 -22.1155 -21.9500 -21.9500 -21.9456 -21.9456 -21.9250 -21.9250 -21.9232 -21.9232 -6.2458 -6.2458 -5.1578 -5.1578 -3.9341 -3.9341 -3.2209 -3.2209 -0.7167 -0.7167 0.4690 0.4690 0.5922 0.5922 1.1856 1.1856 3.8342 3.8342 4.4796 4.4796 5.1219 5.1219 5.7989 5.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3476 0.8789 ( 8925 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1187 -22.1187 -22.1163 -22.1163 -21.9494 -21.9494 -21.9464 -21.9464 -21.9249 -21.9249 -21.9236 -21.9236 -5.9532 -5.9532 -5.0969 -5.0969 -3.9914 -3.9914 -3.6919 -3.6919 -0.4004 -0.4004 -0.0625 -0.0625 0.5281 0.5281 0.6555 0.6555 3.9590 3.9590 4.7930 4.7930 5.2897 5.2897 5.7315 5.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3476 1.1928 ( 8917 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1189 -22.1189 -22.1159 -22.1159 -21.9497 -21.9497 -21.9460 -21.9460 -21.9250 -21.9250 -21.9234 -21.9234 -6.0948 -6.0948 -5.1197 -5.1197 -4.0049 -4.0049 -3.4402 -3.4402 -0.6400 -0.6400 0.2724 0.2724 0.4922 0.4922 1.0100 1.0100 3.9776 3.9776 4.4512 4.4512 5.2781 5.2781 5.6096 5.6096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3476-0.3767 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1195 -22.1195 -22.1151 -22.1151 -21.9504 -21.9504 -21.9451 -21.9451 -21.9251 -21.9251 -21.9230 -21.9230 -6.4777 -6.4777 -5.2443 -5.2443 -3.6765 -3.6765 -2.9573 -2.9573 -0.6504 -0.6504 0.4021 0.4021 0.8786 0.8786 1.5710 1.5710 3.4351 3.4351 4.5102 4.5102 4.9866 4.9866 5.1611 5.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3476-0.0628 ( 8933 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1198 -22.1198 -22.1146 -22.1146 -21.9507 -21.9507 -21.9445 -21.9445 -21.9251 -21.9251 -21.9228 -21.9228 -6.6993 -6.6993 -5.3529 -5.3529 -3.1082 -3.1082 -2.9322 -2.9322 -0.3863 -0.3863 0.5715 0.5715 0.6561 0.6561 1.9235 1.9235 3.2210 3.2210 3.6023 3.6023 5.0666 5.0666 5.5202 5.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3476 0.2511 ( 8921 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1196 -22.1196 -22.1148 -22.1148 -21.9506 -21.9506 -21.9448 -21.9448 -21.9251 -21.9251 -21.9229 -21.9229 -6.6002 -6.6002 -5.3014 -5.3014 -3.4513 -3.4513 -2.8652 -2.8652 -0.5449 -0.5449 0.5704 0.5704 0.7016 0.7016 1.7872 1.7872 3.2537 3.2537 4.1335 4.1335 5.0202 5.0202 5.3296 5.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5414-0.1883 ( 8939 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1199 -22.1199 -22.1149 -22.1149 -21.9508 -21.9508 -21.9448 -21.9448 -21.9253 -21.9253 -21.9231 -21.9231 -6.4151 -6.4151 -4.7017 -4.7017 -4.1176 -4.1176 -3.1993 -3.1993 -0.7133 -0.7133 -0.1906 -0.1906 0.6410 0.6410 1.3012 1.3012 4.0249 4.0249 4.9947 4.9947 5.4702 5.4702 5.7473 5.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5414 0.1256 ( 8932 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1200 -22.1200 -22.1148 -22.1148 -21.9508 -21.9508 -21.9448 -21.9448 -21.9253 -21.9253 -21.9231 -21.9231 -6.4287 -6.4287 -4.6264 -4.6264 -4.0766 -4.0766 -3.3113 -3.3113 -0.6793 -0.6793 -0.1518 -0.1518 0.3616 0.3616 1.4463 1.4463 4.1219 4.1219 4.7422 4.7422 5.4317 5.4317 5.7905 5.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5414 0.4394 ( 8912 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1194 -22.1194 -22.1152 -22.1152 -21.9502 -21.9502 -21.9453 -21.9453 -21.9250 -21.9250 -21.9231 -21.9231 -6.3390 -6.3390 -5.1424 -5.1424 -4.0871 -4.0871 -2.8573 -2.8573 -0.7284 -0.7284 0.1187 0.1187 0.9363 0.9363 1.5319 1.5319 3.5209 3.5209 4.5921 4.5921 5.2760 5.2760 5.5508 5.5508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5414-1.1300 ( 8915 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1186 -22.1186 -22.1159 -22.1159 -21.9494 -21.9494 -21.9461 -21.9461 -21.9247 -21.9247 -21.9233 -21.9233 -6.2820 -6.2820 -5.5697 -5.5697 -3.6750 -3.6750 -2.9637 -2.9637 -0.3152 -0.3152 0.5768 0.5768 0.9243 0.9243 1.4121 1.4121 3.3566 3.3566 4.3090 4.3090 5.0086 5.0086 5.2894 5.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5414-0.8161 ( 8918 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1185 -22.1185 -22.1160 -22.1160 -21.9493 -21.9493 -21.9462 -21.9462 -21.9246 -21.9246 -21.9233 -21.9233 -6.2787 -6.2787 -5.6122 -5.6122 -3.5474 -3.5474 -3.0690 -3.0690 -0.1749 -0.1749 0.4284 0.4284 0.9988 0.9988 1.4827 1.4827 3.4237 3.4237 4.1173 4.1173 4.7234 4.7234 5.1496 5.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.5414-0.5022 ( 8910 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1154 -22.1154 -21.9501 -21.9501 -21.9455 -21.9455 -21.9249 -21.9249 -21.9231 -21.9231 -6.3214 -6.3214 -5.2514 -5.2514 -4.0377 -4.0377 -2.8192 -2.8192 -0.6846 -0.6846 0.2115 0.2115 1.1031 1.1031 1.3803 1.3803 3.4205 3.4205 4.7150 4.7150 5.1707 5.1707 5.7769 5.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3192 0.3139 ( 8954 PWs) bands (ev): -50.0749 -50.0749 -50.0742 -50.0742 -22.1207 -22.1207 -22.1141 -22.1141 -21.9516 -21.9516 -21.9438 -21.9438 -21.9256 -21.9256 -21.9227 -21.9227 -6.6609 -6.6609 -4.3611 -4.3611 -4.2920 -4.2920 -2.7980 -2.7980 -0.8271 -0.8271 -0.4493 -0.4493 0.6684 0.6684 1.8377 1.8377 3.7426 3.7426 5.2859 5.2859 5.5640 5.5641 5.9839 5.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3192 0.6278 ( 8900 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1154 -22.1154 -21.9500 -21.9500 -21.9455 -21.9455 -21.9249 -21.9249 -21.9232 -21.9232 -6.2701 -6.2701 -5.1587 -5.1587 -4.0883 -4.0883 -2.9961 -2.9961 -0.4579 -0.4579 -0.1408 -0.1408 1.0296 1.0296 1.2047 1.2047 3.7518 3.7518 4.7592 4.7592 5.5427 5.5427 5.6287 5.6287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1939 0.3767 ( 8920 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1200 -22.1200 -22.1146 -22.1146 -21.9509 -21.9509 -21.9446 -21.9446 -21.9253 -21.9253 -21.9229 -21.9229 -6.5064 -6.5064 -4.9352 -4.9352 -4.0193 -4.0193 -2.7950 -2.7950 -1.0255 -1.0255 0.2827 0.2827 0.8191 0.8191 1.6046 1.6046 3.4801 3.4801 4.7201 4.7201 5.1499 5.1499 5.7053 5.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1939 0.6906 ( 8912 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1193 -22.1193 -22.1154 -22.1154 -21.9501 -21.9501 -21.9455 -21.9455 -21.9250 -21.9250 -21.9232 -21.9232 -6.2749 -6.2749 -5.1276 -5.1276 -4.0038 -4.0038 -3.1074 -3.1074 -0.8126 -0.8126 0.4445 0.4445 0.7432 0.7432 1.1870 1.1870 3.7315 3.7315 4.5136 4.5136 5.1189 5.1189 5.9411 5.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1939 1.0044 ( 8918 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1190 -22.1190 -22.1157 -22.1157 -21.9498 -21.9498 -21.9458 -21.9458 -21.9249 -21.9249 -21.9233 -21.9233 -6.2130 -6.2130 -5.1935 -5.1935 -3.7534 -3.7534 -3.4552 -3.4552 -0.5211 -0.5211 0.1637 0.1637 0.7131 0.7131 1.1451 1.1451 3.9990 3.9990 4.5985 4.5985 4.9090 4.9090 5.3300 5.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1939-0.5650 ( 8910 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1195 -22.1195 -22.1151 -22.1151 -21.9504 -21.9504 -21.9451 -21.9451 -21.9251 -21.9251 -21.9231 -21.9231 -6.3561 -6.3561 -5.0490 -5.0490 -4.0830 -4.0830 -2.9187 -2.9187 -0.9613 -0.9613 0.4051 0.4051 0.8228 0.8228 1.3917 1.3917 3.5895 3.5895 4.4374 4.4374 5.1809 5.1809 5.7792 5.7792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1939-0.2511 ( 8917 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1202 -22.1202 -22.1144 -22.1144 -21.9511 -21.9511 -21.9442 -21.9442 -21.9254 -21.9254 -21.9228 -21.9228 -6.5963 -6.5963 -4.8962 -4.8962 -3.8470 -3.8470 -2.8624 -2.8624 -0.9526 -0.9526 0.1717 0.1717 0.7445 0.7445 1.6964 1.6964 3.5421 3.5421 4.9292 4.9292 5.0540 5.0540 5.5500 5.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1939 0.0628 ( 8928 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1204 -22.1204 -22.1142 -22.1142 -21.9513 -21.9513 -21.9440 -21.9440 -21.9254 -21.9254 -21.9227 -21.9227 -6.6733 -6.6733 -4.8795 -4.8795 -3.4993 -3.4993 -3.1287 -3.1287 -0.8036 -0.8036 0.1529 0.1529 0.4813 0.4813 1.7922 1.7922 3.9076 3.9076 4.4483 4.4483 5.0169 5.0169 5.5598 5.5598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0284 0.5650 ( 8914 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1156 -22.1156 -21.9500 -21.9500 -21.9456 -21.9456 -21.9250 -21.9250 -21.9232 -21.9232 -6.2459 -6.2459 -5.1583 -5.1583 -3.9283 -3.9283 -3.2278 -3.2278 -0.7049 -0.7049 0.2919 0.2919 0.7918 0.7918 1.1823 1.1823 3.8391 3.8391 4.4663 4.4663 5.1408 5.1408 5.3262 5.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0284 0.8789 ( 8925 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1187 -22.1187 -22.1163 -22.1163 -21.9494 -21.9494 -21.9464 -21.9464 -21.9249 -21.9249 -21.9236 -21.9236 -5.9533 -5.9533 -5.0964 -5.0964 -3.9908 -3.9908 -3.6932 -3.6932 -0.4075 -0.4075 -0.0094 -0.0094 0.3687 0.3687 0.7772 0.7772 3.9755 3.9755 4.7001 4.7001 5.3055 5.3055 5.7621 5.7621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0284 1.1928 ( 8917 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1189 -22.1189 -22.1159 -22.1159 -21.9497 -21.9497 -21.9460 -21.9460 -21.9250 -21.9250 -21.9234 -21.9234 -6.0946 -6.0946 -5.1199 -5.1199 -4.0089 -4.0089 -3.4349 -3.4349 -0.6494 -0.6494 0.2847 0.2847 0.5732 0.5732 0.8991 0.8991 3.9299 3.9299 4.5938 4.5938 5.2703 5.2703 5.7909 5.7909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0284-0.3767 ( 8930 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1195 -22.1195 -22.1151 -22.1151 -21.9504 -21.9504 -21.9451 -21.9451 -21.9251 -21.9251 -21.9230 -21.9230 -6.4777 -6.4777 -5.2439 -5.2439 -3.6810 -3.6810 -2.9521 -2.9521 -0.6586 -0.6586 0.6120 0.6120 0.6344 0.6344 1.5888 1.5888 3.4746 3.4746 4.4122 4.4122 4.9811 4.9811 5.4494 5.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0284-0.0628 ( 8933 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1198 -22.1198 -22.1146 -22.1146 -21.9507 -21.9507 -21.9445 -21.9445 -21.9251 -21.9251 -21.9228 -21.9228 -6.6993 -6.6993 -5.3530 -5.3530 -3.1060 -3.1060 -2.9345 -2.9345 -0.3845 -0.3845 0.5215 0.5215 0.7080 0.7080 1.9251 1.9251 3.1969 3.1969 3.6256 3.6256 5.0777 5.0777 5.4835 5.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0284 0.2511 ( 8921 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1196 -22.1196 -22.1148 -22.1148 -21.9506 -21.9506 -21.9448 -21.9448 -21.9251 -21.9251 -21.9229 -21.9229 -6.6002 -6.6002 -5.3015 -5.3015 -3.4497 -3.4497 -2.8670 -2.8670 -0.5421 -0.5421 0.4979 0.4979 0.7814 0.7814 1.7863 1.7863 3.2329 3.2329 4.1609 4.1609 5.0470 5.0470 5.2459 5.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2506 0.7533 ( 8910 PWs) bands (ev): -50.0746 -50.0746 -50.0745 -50.0745 -22.1179 -22.1179 -22.1170 -22.1170 -21.9486 -21.9486 -21.9473 -21.9472 -21.9246 -21.9246 -21.9238 -21.9238 -5.7265 -5.7265 -5.4195 -5.4195 -3.8559 -3.8559 -3.7869 -3.7869 -0.3582 -0.3582 0.0795 0.0795 0.3918 0.3918 0.8553 0.8553 3.8655 3.8655 4.0521 4.0521 5.4147 5.4147 6.4447 6.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2506 1.0672 ( 8911 PWs) bands (ev): -50.0745 -50.0745 -50.0745 -50.0745 -22.1178 -22.1178 -22.1172 -22.1172 -21.9485 -21.9485 -21.9474 -21.9474 -21.9246 -21.9246 -21.9239 -21.9239 -5.6387 -5.6387 -5.4256 -5.4256 -3.8932 -3.8932 -3.8417 -3.8417 -0.3350 -0.3350 -0.0316 -0.0316 0.4139 0.4139 0.7358 0.7358 3.8588 3.8588 3.9891 3.9891 5.6068 5.6068 6.3621 6.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2506 1.3811 ( 8901 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1183 -22.1183 -22.1163 -22.1163 -21.9490 -21.9490 -21.9466 -21.9466 -21.9246 -21.9246 -21.9235 -21.9235 -6.1081 -6.1081 -5.5464 -5.5464 -3.5366 -3.5366 -3.4639 -3.4639 -0.2367 -0.2367 0.3717 0.3717 0.6896 0.6896 1.3219 1.3219 3.8948 3.8948 4.1446 4.1446 4.8118 4.8118 5.2896 5.2896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2506-0.1883 ( 8936 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1185 -22.1185 -22.1158 -22.1158 -21.9493 -21.9493 -21.9461 -21.9461 -21.9245 -21.9245 -21.9232 -21.9232 -6.4550 -6.4550 -5.7687 -5.7687 -3.0393 -3.0393 -3.0229 -3.0229 0.2254 0.2254 0.6995 0.6995 0.8999 0.8999 1.6502 1.6502 3.0885 3.0885 3.2368 3.2368 5.0697 5.0697 5.2370 5.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2506 0.1256 ( 8944 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1186 -22.1186 -22.1158 -22.1158 -21.9494 -21.9494 -21.9461 -21.9461 -21.9245 -21.9245 -21.9232 -21.9232 -6.4897 -6.4897 -5.7940 -5.7940 -2.9748 -2.9748 -2.9671 -2.9671 0.3194 0.3194 0.7526 0.7526 0.8610 0.8610 1.6811 1.6811 2.9614 2.9614 3.1029 3.1029 5.1648 5.1648 5.2906 5.2906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2506 0.4394 ( 8903 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1184 -22.1184 -22.1162 -22.1162 -21.9491 -21.9491 -21.9464 -21.9464 -21.9246 -21.9246 -21.9234 -21.9234 -6.1961 -6.1961 -5.5965 -5.5965 -3.4313 -3.4313 -3.3684 -3.3684 -0.1618 -0.1618 0.4304 0.4304 0.7910 0.7910 1.4103 1.4103 3.7956 3.7956 4.0287 4.0287 4.7456 4.7456 5.1865 5.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.6384 0.3139 ( 8902 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1186 -22.1186 -22.1161 -22.1161 -21.9493 -21.9493 -21.9463 -21.9463 -21.9247 -21.9247 -21.9235 -21.9235 -6.0634 -6.0634 -5.3093 -5.3093 -3.9729 -3.9729 -3.3320 -3.3320 -0.2081 -0.2081 -0.1821 -0.1821 0.6380 0.6380 1.3495 1.3495 3.7895 3.7895 4.3475 4.3475 4.8291 4.8291 5.9156 5.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.6384 0.6278 ( 8921 PWs) bands (ev): -50.0746 -50.0746 -50.0744 -50.0744 -22.1180 -22.1180 -22.1165 -22.1165 -21.9487 -21.9487 -21.9469 -21.9469 -21.9244 -21.9244 -21.9235 -21.9235 -6.1608 -6.1608 -5.8457 -5.8457 -3.5673 -3.5673 -2.9261 -2.9261 0.1211 0.1211 0.3487 0.3487 1.1907 1.1907 1.4332 1.4332 3.1625 3.1625 4.0438 4.0438 4.7391 4.7391 5.3628 5.3628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4161 0.1883 ( 8939 PWs) bands (ev): -50.0748 -50.0748 -50.0743 -50.0743 -22.1199 -22.1199 -22.1149 -22.1149 -21.9508 -21.9508 -21.9448 -21.9448 -21.9253 -21.9253 -21.9231 -21.9231 -6.4154 -6.4154 -4.7000 -4.7000 -4.1153 -4.1153 -3.2076 -3.2076 -0.7166 -0.7166 -0.1086 -0.1086 0.4434 0.4434 1.4915 1.4915 4.0515 4.0515 4.6229 4.6229 5.3930 5.3930 5.7576 5.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4161 0.5022 ( 8910 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1192 -22.1192 -22.1154 -22.1154 -21.9501 -21.9501 -21.9455 -21.9455 -21.9249 -21.9249 -21.9231 -21.9231 -6.3215 -6.3215 -5.2514 -5.2514 -4.0360 -4.0360 -2.8225 -2.8225 -0.6795 -0.6795 0.2013 0.2013 1.0424 1.0424 1.4793 1.4793 3.4163 3.4163 4.6112 4.6112 5.2029 5.2029 5.5584 5.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4161 0.8161 ( 8918 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1185 -22.1185 -22.1160 -22.1160 -21.9493 -21.9493 -21.9462 -21.9462 -21.9246 -21.9246 -21.9233 -21.9233 -6.2787 -6.2787 -5.6120 -5.6120 -3.5555 -3.5555 -3.0588 -3.0588 -0.2106 -0.2106 0.6462 0.6462 0.8004 0.8004 1.4472 1.4472 3.4408 3.4408 4.1281 4.1281 4.9473 4.9473 5.2047 5.2047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4161-0.7533 ( 8915 PWs) bands (ev): -50.0747 -50.0747 -50.0744 -50.0744 -22.1186 -22.1186 -22.1159 -22.1159 -21.9494 -21.9494 -21.9461 -21.9461 -21.9247 -21.9247 -21.9233 -21.9233 -6.2820 -6.2820 -5.5699 -5.5699 -3.6688 -3.6688 -2.9723 -2.9723 -0.2875 -0.2875 0.4240 0.4240 1.0510 1.0510 1.4708 1.4708 3.3403 3.3403 4.2708 4.2708 4.8072 4.8072 5.1584 5.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4161-0.4394 ( 8912 PWs) bands (ev): -50.0747 -50.0747 -50.0743 -50.0743 -22.1194 -22.1194 -22.1152 -22.1152 -21.9502 -21.9502 -21.9453 -21.9453 -21.9250 -21.9250 -21.9231 -21.9231 -6.3388 -6.3388 -5.1425 -5.1425 -4.0900 -4.0900 -2.8513 -2.8513 -0.7366 -0.7366 0.1241 0.1241 1.0561 1.0561 1.3533 1.3533 3.5251 3.5251 4.8119 4.8119 5.2111 5.2111 5.9179 5.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4161-0.1256 ( 8932 PWs) bands (ev): -50.0748 -50.0748 -50.0742 -50.0742 -22.1200 -22.1200 -22.1148 -22.1148 -21.9508 -21.9508 -21.9448 -21.9448 -21.9253 -21.9253 -21.9231 -21.9231 -6.4285 -6.4285 -4.6281 -4.6281 -4.0782 -4.0782 -3.3048 -3.3048 -0.6692 -0.6692 -0.2384 -0.2384 0.5228 0.5228 1.3103 1.3103 4.1042 4.1042 5.0493 5.0493 5.4646 5.4646 5.7943 5.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4940 ev ! total energy = -213.83360222 Ry Harris-Foulkes estimate = -213.83360222 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.15117365 Ry hartree contribution = 96.60271553 Ry xc contribution = -40.15747470 Ry ewald contribution = -90.12766940 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaAlH4.save init_run : 8.92s CPU 9.14s WALL ( 1 calls) electrons : 195.90s CPU 198.03s WALL ( 1 calls) Called by init_run: wfcinit : 8.61s CPU 8.75s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 166.05s CPU 167.96s WALL ( 8 calls) sum_band : 29.21s CPU 29.38s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.10s WALL ( 9 calls) newd : 0.47s CPU 0.50s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.66s WALL ( 2312 calls) cegterg : 159.40s CPU 160.87s WALL ( 1088 calls) Called by sum_band: sum_band:bec : 2.61s CPU 2.60s WALL ( 1088 calls) addusdens : 0.34s CPU 0.35s WALL ( 8 calls) Called by *egterg: h_psi : 133.02s CPU 134.05s WALL ( 4783 calls) s_psi : 3.06s CPU 3.30s WALL ( 4783 calls) g_psi : 0.23s CPU 0.24s WALL ( 3559 calls) cdiaghg : 18.50s CPU 18.55s WALL ( 4647 calls) cegterg:over : 3.62s CPU 3.67s WALL ( 3559 calls) cegterg:upda : 3.85s CPU 3.89s WALL ( 3559 calls) cegterg:last : 0.98s CPU 1.04s WALL ( 1088 calls) cdiaghg:chol : 1.10s CPU 1.16s WALL ( 4647 calls) cdiaghg:inve : 0.50s CPU 0.54s WALL ( 4647 calls) cdiaghg:para : 1.11s CPU 1.08s WALL ( 9294 calls) Called by h_psi: h_psi:vloc : 124.48s CPU 125.61s WALL ( 4783 calls) h_psi:vnl : 8.14s CPU 8.04s WALL ( 4783 calls) add_vuspsi : 3.99s CPU 3.73s WALL ( 4783 calls) General routines calbec : 5.50s CPU 5.65s WALL ( 5871 calls) fft : 0.18s CPU 0.20s WALL ( 263 calls) ffts : 0.04s CPU 0.03s WALL ( 68 calls) fftw : 136.59s CPU 138.10s WALL ( 580504 calls) interpolate : 0.09s CPU 0.08s WALL ( 68 calls) Parallel routines fft_scatter : 43.20s CPU 43.33s WALL ( 580835 calls) PWSCF : 3m33.94s CPU 3m39.82s WALL This run was terminated on: 19:29:37 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=