Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:58 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 29 23 7 1068 792 133 Max 30 24 8 1071 810 139 Sum 1049 859 261 38525 28931 4843 bravais-lattice index = 14 lattice parameter (alat) = 6.8642 a.u. unit-cell volume = 391.2202 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 6.864223 celldm(2)= 1.000000 celldm(3)= 1.497058 celldm(4)= 0.315611 celldm(5)= 0.315611 celldm(6)= 0.496909 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.496909 0.867802 0.000000 ) a(3) = ( 0.472487 0.273915 1.393883 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.572606 -0.226448 ) b(2) = ( 0.000000 1.152336 -0.226448 ) b(3) = ( 0.000000 0.000000 0.717420 ) PseudoPot. # 1 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. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 162 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1434841), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2869682), wk = 0.0062500 k( 4) = ( 0.0000000 0.1440420 -0.0283060), wk = 0.0062500 k( 5) = ( 0.0000000 0.1440420 0.1151781), wk = 0.0062500 k( 6) = ( 0.0000000 0.1440420 0.2586622), wk = 0.0062500 k( 7) = ( 0.0000000 0.1440420 -0.3152742), wk = 0.0062500 k( 8) = ( 0.0000000 0.1440420 -0.1717901), wk = 0.0062500 k( 9) = ( 0.0000000 0.2880840 -0.0566120), wk = 0.0062500 k( 10) = ( 0.0000000 0.2880840 0.0868721), wk = 0.0062500 k( 11) = ( 0.0000000 0.2880840 0.2303562), wk = 0.0062500 k( 12) = ( 0.0000000 0.2880840 -0.3435802), wk = 0.0062500 k( 13) = ( 0.0000000 0.2880840 -0.2000961), wk = 0.0062500 k( 14) = ( 0.0000000 0.4321260 -0.0849180), wk = 0.0062500 k( 15) = ( 0.0000000 0.4321260 0.0585661), wk = 0.0062500 k( 16) = ( 0.0000000 0.4321260 0.2020502), wk = 0.0062500 k( 17) = ( 0.0000000 0.4321260 -0.3718862), wk = 0.0062500 k( 18) = ( 0.0000000 0.4321260 -0.2284021), wk = 0.0062500 k( 19) = ( 0.0000000 -0.5761680 0.1132240), wk = 0.0031250 k( 20) = ( 0.0000000 -0.5761680 0.2567081), wk = 0.0062500 k( 21) = ( 0.0000000 -0.5761680 0.4001922), wk = 0.0062500 k( 22) = ( 0.1250000 -0.0715758 -0.0283060), wk = 0.0062500 k( 23) = ( 0.1250000 -0.0715758 0.1151781), wk = 0.0062500 k( 24) = ( 0.1250000 -0.0715758 0.2586622), wk = 0.0062500 k( 25) = ( 0.1250000 -0.0715758 -0.3152742), wk = 0.0062500 k( 26) = ( 0.1250000 -0.0715758 -0.1717901), wk = 0.0062500 k( 27) = ( 0.1250000 0.0724662 -0.0566120), wk = 0.0062500 k( 28) = ( 0.1250000 0.0724662 0.0868721), wk = 0.0062500 k( 29) = ( 0.1250000 0.0724662 0.2303562), wk = 0.0062500 k( 30) = ( 0.1250000 0.0724662 -0.3435802), wk = 0.0062500 k( 31) = ( 0.1250000 0.0724662 -0.2000961), wk = 0.0062500 k( 32) = ( 0.1250000 0.2165082 -0.0849180), wk = 0.0062500 k( 33) = ( 0.1250000 0.2165082 0.0585661), wk = 0.0062500 k( 34) = ( 0.1250000 0.2165082 0.2020502), wk = 0.0062500 k( 35) = ( 0.1250000 0.2165082 -0.3718862), wk = 0.0062500 k( 36) = ( 0.1250000 0.2165082 -0.2284021), wk = 0.0062500 k( 37) = ( 0.1250000 0.3605502 -0.1132240), wk = 0.0062500 k( 38) = ( 0.1250000 0.3605502 0.0302601), wk = 0.0062500 k( 39) = ( 0.1250000 0.3605502 0.1737442), wk = 0.0062500 k( 40) = ( 0.1250000 0.3605502 -0.4001922), wk = 0.0062500 k( 41) = ( 0.1250000 0.3605502 -0.2567081), wk = 0.0062500 k( 42) = ( 0.1250000 -0.6477438 0.0849180), wk = 0.0062500 k( 43) = ( 0.1250000 -0.6477438 0.2284021), wk = 0.0062500 k( 44) = ( 0.1250000 -0.6477438 0.3718862), wk = 0.0062500 k( 45) = ( 0.1250000 -0.6477438 -0.2020502), wk = 0.0062500 k( 46) = ( 0.1250000 -0.6477438 -0.0585661), wk = 0.0062500 k( 47) = ( 0.1250000 -0.5037018 0.0566120), wk = 0.0062500 k( 48) = ( 0.1250000 -0.5037018 0.2000961), wk = 0.0062500 k( 49) = ( 0.1250000 -0.5037018 0.3435802), wk = 0.0062500 k( 50) = ( 0.1250000 -0.5037018 -0.2303562), wk = 0.0062500 k( 51) = ( 0.1250000 -0.5037018 -0.0868721), wk = 0.0062500 k( 52) = ( 0.1250000 -0.3596598 0.0283060), wk = 0.0062500 k( 53) = ( 0.1250000 -0.3596598 0.1717901), wk = 0.0062500 k( 54) = ( 0.1250000 -0.3596598 0.3152742), wk = 0.0062500 k( 55) = ( 0.1250000 -0.3596598 -0.2586622), wk = 0.0062500 k( 56) = ( 0.1250000 -0.3596598 -0.1151781), wk = 0.0062500 k( 57) = ( 0.1250000 -0.2156178 0.0000000), wk = 0.0062500 k( 58) = ( 0.1250000 -0.2156178 0.1434841), wk = 0.0062500 k( 59) = ( 0.1250000 -0.2156178 0.2869682), wk = 0.0062500 k( 60) = ( 0.1250000 -0.2156178 -0.2869682), wk = 0.0062500 k( 61) = ( 0.1250000 -0.2156178 -0.1434841), wk = 0.0062500 k( 62) = ( 0.2500000 -0.1431516 -0.0566120), wk = 0.0062500 k( 63) = ( 0.2500000 -0.1431516 0.0868721), wk = 0.0062500 k( 64) = ( 0.2500000 -0.1431516 0.2303562), wk = 0.0062500 k( 65) = ( 0.2500000 -0.1431516 -0.3435802), wk = 0.0062500 k( 66) = ( 0.2500000 -0.1431516 -0.2000961), wk = 0.0062500 k( 67) = ( 0.2500000 0.0008904 -0.0849180), wk = 0.0062500 k( 68) = ( 0.2500000 0.0008904 0.0585661), wk = 0.0062500 k( 69) = ( 0.2500000 0.0008904 0.2020502), wk = 0.0062500 k( 70) = ( 0.2500000 0.0008904 -0.3718862), wk = 0.0062500 k( 71) = ( 0.2500000 0.0008904 -0.2284021), wk = 0.0062500 k( 72) = ( 0.2500000 0.1449324 -0.1132240), wk = 0.0062500 k( 73) = ( 0.2500000 0.1449324 0.0302601), wk = 0.0062500 k( 74) = ( 0.2500000 0.1449324 0.1737442), wk = 0.0062500 k( 75) = ( 0.2500000 0.1449324 -0.4001922), wk = 0.0062500 k( 76) = ( 0.2500000 0.1449324 -0.2567081), wk = 0.0062500 k( 77) = ( 0.2500000 0.2889744 -0.1415300), wk = 0.0062500 k( 78) = ( 0.2500000 0.2889744 0.0019541), wk = 0.0062500 k( 79) = ( 0.2500000 0.2889744 0.1454382), wk = 0.0062500 k( 80) = ( 0.2500000 0.2889744 -0.4284982), wk = 0.0062500 k( 81) = ( 0.2500000 0.2889744 -0.2850141), wk = 0.0062500 k( 82) = ( 0.2500000 -0.7193196 0.0566120), wk = 0.0062500 k( 83) = ( 0.2500000 -0.7193196 0.2000961), wk = 0.0062500 k( 84) = ( 0.2500000 -0.7193196 0.3435802), wk = 0.0062500 k( 85) = ( 0.2500000 -0.7193196 -0.2303562), wk = 0.0062500 k( 86) = ( 0.2500000 -0.7193196 -0.0868721), wk = 0.0062500 k( 87) = ( 0.2500000 -0.5752776 0.0283060), wk = 0.0062500 k( 88) = ( 0.2500000 -0.5752776 0.1717901), wk = 0.0062500 k( 89) = ( 0.2500000 -0.5752776 0.3152742), wk = 0.0062500 k( 90) = ( 0.2500000 -0.5752776 -0.2586622), wk = 0.0062500 k( 91) = ( 0.2500000 -0.5752776 -0.1151781), wk = 0.0062500 k( 92) = ( 0.2500000 -0.4312356 0.0000000), wk = 0.0062500 k( 93) = ( 0.2500000 -0.4312356 0.1434841), wk = 0.0062500 k( 94) = ( 0.2500000 -0.4312356 0.2869682), wk = 0.0062500 k( 95) = ( 0.2500000 -0.4312356 -0.2869682), wk = 0.0062500 k( 96) = ( 0.2500000 -0.4312356 -0.1434841), wk = 0.0062500 k( 97) = ( 0.2500000 -0.2871936 -0.0283060), wk = 0.0062500 k( 98) = ( 0.2500000 -0.2871936 0.1151781), wk = 0.0062500 k( 99) = ( 0.2500000 -0.2871936 0.2586622), wk = 0.0062500 k( 100) = ( 0.2500000 -0.2871936 -0.3152742), wk = 0.0062500 k( 101) = ( 0.2500000 -0.2871936 -0.1717901), wk = 0.0062500 k( 102) = ( 0.3750000 -0.2147274 -0.0849180), wk = 0.0062500 k( 103) = ( 0.3750000 -0.2147274 0.0585661), wk = 0.0062500 k( 104) = ( 0.3750000 -0.2147274 0.2020502), wk = 0.0062500 k( 105) = ( 0.3750000 -0.2147274 -0.3718862), wk = 0.0062500 k( 106) = ( 0.3750000 -0.2147274 -0.2284021), wk = 0.0062500 k( 107) = ( 0.3750000 -0.0706854 -0.1132240), wk = 0.0062500 k( 108) = ( 0.3750000 -0.0706854 0.0302601), wk = 0.0062500 k( 109) = ( 0.3750000 -0.0706854 0.1737442), wk = 0.0062500 k( 110) = ( 0.3750000 -0.0706854 -0.4001922), wk = 0.0062500 k( 111) = ( 0.3750000 -0.0706854 -0.2567081), wk = 0.0062500 k( 112) = ( 0.3750000 0.0733566 -0.1415300), wk = 0.0062500 k( 113) = ( 0.3750000 0.0733566 0.0019541), wk = 0.0062500 k( 114) = ( 0.3750000 0.0733566 0.1454382), wk = 0.0062500 k( 115) = ( 0.3750000 0.0733566 -0.4284982), wk = 0.0062500 k( 116) = ( 0.3750000 0.0733566 -0.2850141), wk = 0.0062500 k( 117) = ( 0.3750000 0.2173986 -0.1698360), wk = 0.0062500 k( 118) = ( 0.3750000 0.2173986 -0.0263519), wk = 0.0062500 k( 119) = ( 0.3750000 0.2173986 0.1171322), wk = 0.0062500 k( 120) = ( 0.3750000 0.2173986 -0.4568042), wk = 0.0062500 k( 121) = ( 0.3750000 0.2173986 -0.3133201), wk = 0.0062500 k( 122) = ( 0.3750000 -0.7908954 0.0283060), wk = 0.0062500 k( 123) = ( 0.3750000 -0.7908954 0.1717901), wk = 0.0062500 k( 124) = ( 0.3750000 -0.7908954 0.3152742), wk = 0.0062500 k( 125) = ( 0.3750000 -0.7908954 -0.2586622), wk = 0.0062500 k( 126) = ( 0.3750000 -0.7908954 -0.1151781), wk = 0.0062500 k( 127) = ( 0.3750000 -0.6468534 0.0000000), wk = 0.0062500 k( 128) = ( 0.3750000 -0.6468534 0.1434841), wk = 0.0062500 k( 129) = ( 0.3750000 -0.6468534 0.2869682), wk = 0.0062500 k( 130) = ( 0.3750000 -0.6468534 -0.2869682), wk = 0.0062500 k( 131) = ( 0.3750000 -0.6468534 -0.1434841), wk = 0.0062500 k( 132) = ( 0.3750000 -0.5028114 -0.0283060), wk = 0.0062500 k( 133) = ( 0.3750000 -0.5028114 0.1151781), wk = 0.0062500 k( 134) = ( 0.3750000 -0.5028114 0.2586622), wk = 0.0062500 k( 135) = ( 0.3750000 -0.5028114 -0.3152742), wk = 0.0062500 k( 136) = ( 0.3750000 -0.5028114 -0.1717901), wk = 0.0062500 k( 137) = ( 0.3750000 -0.3587694 -0.0566120), wk = 0.0062500 k( 138) = ( 0.3750000 -0.3587694 0.0868721), wk = 0.0062500 k( 139) = ( 0.3750000 -0.3587694 0.2303562), wk = 0.0062500 k( 140) = ( 0.3750000 -0.3587694 -0.3435802), wk = 0.0062500 k( 141) = ( 0.3750000 -0.3587694 -0.2000961), wk = 0.0062500 k( 142) = ( -0.5000000 0.2863032 0.1132240), wk = 0.0031250 k( 143) = ( -0.5000000 0.2863032 0.2567081), wk = 0.0062500 k( 144) = ( -0.5000000 0.2863032 0.4001922), wk = 0.0062500 k( 145) = ( -0.5000000 0.4303452 0.0849180), wk = 0.0062500 k( 146) = ( -0.5000000 0.4303452 0.2284021), wk = 0.0062500 k( 147) = ( -0.5000000 0.4303452 0.3718862), wk = 0.0062500 k( 148) = ( -0.5000000 0.4303452 -0.2020502), wk = 0.0062500 k( 149) = ( -0.5000000 0.4303452 -0.0585661), wk = 0.0062500 k( 150) = ( -0.5000000 0.5743872 0.0566120), wk = 0.0062500 k( 151) = ( -0.5000000 0.5743872 0.2000961), wk = 0.0062500 k( 152) = ( -0.5000000 0.5743872 0.3435802), wk = 0.0062500 k( 153) = ( -0.5000000 0.5743872 -0.2303562), wk = 0.0062500 k( 154) = ( -0.5000000 0.5743872 -0.0868721), wk = 0.0062500 k( 155) = ( -0.5000000 0.7184292 0.0283060), wk = 0.0062500 k( 156) = ( -0.5000000 0.7184292 0.1717901), wk = 0.0062500 k( 157) = ( -0.5000000 0.7184292 0.3152742), wk = 0.0062500 k( 158) = ( -0.5000000 0.7184292 -0.2586622), wk = 0.0062500 k( 159) = ( -0.5000000 0.7184292 -0.1151781), wk = 0.0062500 k( 160) = ( -0.5000000 -0.2898648 0.2264480), wk = 0.0031250 k( 161) = ( -0.5000000 -0.2898648 0.3699321), wk = 0.0062500 k( 162) = ( -0.5000000 -0.2898648 0.5134162), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0062500 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0062500 k( 7) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0062500 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0062500 k( 10) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0062500 k( 12) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0062500 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0062500 k( 14) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0062500 k( 15) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0062500 k( 16) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0062500 k( 17) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0062500 k( 18) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0062500 k( 19) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 20) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 21) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0062500 k( 22) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0062500 k( 23) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0062500 k( 24) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0062500 k( 25) = ( 0.1250000 0.0000000 -0.4000000), wk = 0.0062500 k( 26) = ( 0.1250000 0.0000000 -0.2000000), wk = 0.0062500 k( 27) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0062500 k( 28) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0062500 k( 29) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0062500 k( 30) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0062500 k( 31) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0062500 k( 32) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0062500 k( 33) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0062500 k( 34) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0062500 k( 35) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0062500 k( 36) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0062500 k( 37) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0062500 k( 38) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 39) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0062500 k( 40) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 41) = ( 0.1250000 0.3750000 -0.2000000), wk = 0.0062500 k( 42) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0062500 k( 43) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0062500 k( 44) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0062500 k( 45) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0062500 k( 46) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0062500 k( 47) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0062500 k( 48) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0062500 k( 49) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0062500 k( 50) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0062500 k( 51) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0062500 k( 52) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0062500 k( 53) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0062500 k( 54) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0062500 k( 55) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0062500 k( 56) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0062500 k( 57) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0062500 k( 58) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 59) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 60) = ( 0.1250000 -0.1250000 -0.4000000), wk = 0.0062500 k( 61) = ( 0.1250000 -0.1250000 -0.2000000), wk = 0.0062500 k( 62) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0062500 k( 63) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0062500 k( 64) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0062500 k( 65) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0062500 k( 66) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0062500 k( 67) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0062500 k( 68) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0062500 k( 69) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0062500 k( 70) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0062500 k( 71) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0062500 k( 72) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0062500 k( 73) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 74) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0062500 k( 75) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 76) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0062500 k( 77) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0062500 k( 78) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0062500 k( 79) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0062500 k( 80) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0062500 k( 81) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0062500 k( 82) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0062500 k( 83) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0062500 k( 84) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0062500 k( 85) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0062500 k( 86) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0062500 k( 87) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0062500 k( 88) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0062500 k( 89) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0062500 k( 90) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0062500 k( 91) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0062500 k( 92) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0062500 k( 93) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 94) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 95) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0062500 k( 96) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0062500 k( 97) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0062500 k( 98) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0062500 k( 99) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0062500 k( 100) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0062500 k( 101) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0062500 k( 102) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0062500 k( 103) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0062500 k( 104) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0062500 k( 105) = ( 0.3750000 0.0000000 -0.4000000), wk = 0.0062500 k( 106) = ( 0.3750000 0.0000000 -0.2000000), wk = 0.0062500 k( 107) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0062500 k( 108) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 109) = ( 0.3750000 0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 111) = ( 0.3750000 0.1250000 -0.2000000), wk = 0.0062500 k( 112) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0062500 k( 113) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0062500 k( 114) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0062500 k( 115) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0062500 k( 116) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0062500 k( 117) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0062500 k( 118) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0062500 k( 119) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0062500 k( 120) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0062500 k( 121) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0062500 k( 122) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0062500 k( 123) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0062500 k( 124) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0062500 k( 125) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0062500 k( 126) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0062500 k( 127) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0062500 k( 128) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 129) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 130) = ( 0.3750000 -0.3750000 -0.4000000), wk = 0.0062500 k( 131) = ( 0.3750000 -0.3750000 -0.2000000), wk = 0.0062500 k( 132) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0062500 k( 133) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0062500 k( 135) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0062500 k( 136) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0062500 k( 137) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0062500 k( 138) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0062500 k( 139) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0062500 k( 140) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0062500 k( 141) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0062500 k( 142) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0031250 k( 143) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0062500 k( 144) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0062500 k( 145) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0062500 k( 146) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0062500 k( 147) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0062500 k( 148) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0062500 k( 149) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0062500 k( 150) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0062500 k( 151) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0062500 k( 152) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0062500 k( 153) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0062500 k( 154) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0062500 k( 155) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0062500 k( 156) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0062500 k( 157) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0062500 k( 158) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0062500 k( 159) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0062500 k( 160) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 161) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 162) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 Dense grid: 38525 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 28931 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 216, 32) NL pseudopotentials 0.09 Mb ( 108, 56) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1071) G-vector shells 0.01 Mb ( 1029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 216, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 56, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 23.99369, renormalised to 24.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 25.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.9 secs total energy = -156.89599108 Ry Harris-Foulkes estimate = -157.75812645 Ry estimated scf accuracy < 1.10769508 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -157.13842705 Ry Harris-Foulkes estimate = -160.01474988 Ry estimated scf accuracy < 10.46179590 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-03, avg # of iterations = 2.0 total cpu time spent up to now is 22.9 secs total energy = -157.63833098 Ry Harris-Foulkes estimate = -157.76922013 Ry estimated scf accuracy < 0.82852480 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 1.0 total cpu time spent up to now is 28.2 secs total energy = -157.67942346 Ry Harris-Foulkes estimate = -157.68213856 Ry estimated scf accuracy < 0.03526288 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.5 total cpu time spent up to now is 33.8 secs total energy = -157.67659371 Ry Harris-Foulkes estimate = -157.68065690 Ry estimated scf accuracy < 0.01914393 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-05, avg # of iterations = 1.0 total cpu time spent up to now is 39.1 secs total energy = -157.67920341 Ry Harris-Foulkes estimate = -157.68012864 Ry estimated scf accuracy < 0.01163432 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 44.4 secs total energy = -157.67915378 Ry Harris-Foulkes estimate = -157.67949795 Ry estimated scf accuracy < 0.00158714 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-06, avg # of iterations = 1.0 total cpu time spent up to now is 49.6 secs total energy = -157.67936225 Ry Harris-Foulkes estimate = -157.67946273 Ry estimated scf accuracy < 0.00099956 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 1.0 total cpu time spent up to now is 54.9 secs total energy = -157.67939454 Ry Harris-Foulkes estimate = -157.67939973 Ry estimated scf accuracy < 0.00005116 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 1.5 total cpu time spent up to now is 60.4 secs total energy = -157.67939709 Ry Harris-Foulkes estimate = -157.67939733 Ry estimated scf accuracy < 0.00000165 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-09, avg # of iterations = 2.7 total cpu time spent up to now is 67.0 secs total energy = -157.67939743 Ry Harris-Foulkes estimate = -157.67939745 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-10, avg # of iterations = 1.2 total cpu time spent up to now is 72.4 secs total energy = -157.67939744 Ry Harris-Foulkes estimate = -157.67939744 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-11, avg # of iterations = 2.1 total cpu time spent up to now is 78.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3625 PWs) bands (ev): -48.5378 -48.5378 -21.0914 -21.0914 -20.4691 -20.4691 -20.3562 -20.3562 -13.1689 -13.1689 -9.5270 -9.5270 -8.2432 -8.2432 -1.6611 -1.6611 -0.7482 -0.7482 0.8074 0.8074 1.3313 1.3313 1.5677 1.5677 1.9580 1.9580 2.5801 2.5801 3.9789 3.9789 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1435 ( 3600 PWs) bands (ev): -48.5378 -48.5378 -21.0946 -21.0946 -20.4692 -20.4692 -20.3563 -20.3563 -13.0728 -13.0728 -9.8399 -9.8399 -8.0639 -8.0639 -1.6890 -1.6890 -0.4326 -0.4326 0.7324 0.7324 1.3035 1.3035 1.6554 1.6554 2.0809 2.0809 2.5475 2.5475 3.5202 3.5202 5.4036 5.4036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2870 ( 3606 PWs) bands (ev): -48.5378 -48.5378 -21.1001 -21.1001 -20.4695 -20.4695 -20.3567 -20.3567 -12.8932 -12.8932 -10.2752 -10.2752 -7.8679 -7.8679 -1.7325 -1.7325 0.2905 0.2905 0.6244 0.6244 1.2057 1.2057 1.8019 1.8019 2.2779 2.2779 2.4169 2.4169 2.7454 2.7454 5.2704 5.2704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1440-0.0283 ( 3624 PWs) bands (ev): -48.5375 -48.5375 -21.0920 -21.0920 -20.4724 -20.4724 -20.3586 -20.3586 -13.0338 -13.0338 -9.4896 -9.4896 -8.5143 -8.5143 -1.9086 -1.9086 -0.0844 -0.0844 0.3042 0.3042 0.7896 0.7896 1.9030 1.9030 2.3939 2.3939 2.5583 2.5583 3.9936 3.9936 5.1461 5.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0398 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1440 0.1152 ( 3617 PWs) bands (ev): -48.5375 -48.5375 -21.0951 -21.0951 -20.4725 -20.4725 -20.3587 -20.3587 -12.9508 -12.9508 -9.7602 -9.7602 -8.3639 -8.3639 -1.8185 -1.8185 0.0029 0.0029 0.3102 0.3102 0.7221 0.7221 1.9879 1.9879 2.3991 2.3991 2.5251 2.5251 3.7808 3.7808 5.1673 5.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1440 0.2587 ( 3602 PWs) bands (ev): -48.5375 -48.5375 -21.1002 -21.1002 -20.4727 -20.4727 -20.3589 -20.3589 -12.7721 -12.7721 -10.1934 -10.1934 -8.1965 -8.1965 -1.6182 -1.6182 0.3283 0.3283 0.4454 0.4454 0.6216 0.6216 2.0856 2.0856 2.2227 2.2227 2.3818 2.3818 3.3640 3.3640 5.1354 5.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1440-0.3153 ( 3601 PWs) bands (ev): -48.5375 -48.5375 -21.1003 -21.1003 -20.4728 -20.4728 -20.3591 -20.3591 -12.7548 -12.7548 -10.2328 -10.2328 -8.1915 -8.1915 -1.5793 -1.5793 0.4048 0.4048 0.5625 0.5625 0.6349 0.6349 1.8896 1.8896 2.2479 2.2479 2.3323 2.3323 3.3209 3.3209 5.1043 5.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0999 0.0999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1440-0.1718 ( 3618 PWs) bands (ev): -48.5375 -48.5375 -21.0952 -21.0952 -20.4726 -20.4726 -20.3589 -20.3589 -12.9282 -12.9282 -9.8299 -9.8299 -8.3458 -8.3458 -1.7366 -1.7366 0.1099 0.1099 0.3836 0.3836 0.6898 0.6898 2.0447 2.0447 2.3051 2.3051 2.4774 2.4774 3.5551 3.5551 5.1617 5.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-0.0566 ( 3616 PWs) bands (ev): -48.5368 -48.5368 -21.0936 -21.0936 -20.4807 -20.4807 -20.3639 -20.3639 -12.6394 -12.6394 -9.3944 -9.3944 -9.2208 -9.2208 -1.9623 -1.9623 -0.6607 -0.6607 0.7375 0.7375 0.9908 0.9908 1.7801 1.7801 1.9710 1.9710 3.1792 3.1792 4.2110 4.2110 4.6250 4.6250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881 0.0869 ( 3620 PWs) bands (ev): -48.5368 -48.5368 -21.0964 -21.0964 -20.4807 -20.4807 -20.3639 -20.3639 -12.5682 -12.5682 -9.6608 -9.6608 -9.0627 -9.0627 -1.8877 -1.8877 -0.6979 -0.6979 0.6943 0.6943 1.0249 1.0249 1.7742 1.7742 2.0875 2.0875 3.1333 3.1333 4.1980 4.1980 4.6001 4.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881 0.2304 ( 3615 PWs) bands (ev): -48.5368 -48.5368 -21.1009 -21.1009 -20.4809 -20.4809 -20.3642 -20.3642 -12.3952 -12.3952 -10.0326 -10.0326 -8.9817 -8.9817 -1.4845 -1.4845 -0.6431 -0.6431 0.5848 0.5848 1.0490 1.0490 1.8236 1.8236 2.1937 2.1937 2.5177 2.5177 4.1991 4.1991 4.7739 4.7739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9343 0.9343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-0.3436 ( 3612 PWs) bands (ev): -48.5368 -48.5368 -21.1010 -21.1010 -20.4809 -20.4809 -20.3643 -20.3643 -12.3657 -12.3657 -10.0871 -10.0871 -8.9923 -8.9923 -1.2790 -1.2790 -0.5770 -0.5770 0.5510 0.5510 1.0512 1.0512 1.8424 1.8424 1.9788 1.9788 2.3664 2.3664 4.2901 4.2901 4.7850 4.7850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7815 0.7815 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2881-0.2001 ( 3609 PWs) bands (ev): -48.5368 -48.5368 -21.0965 -21.0965 -20.4808 -20.4808 -20.3641 -20.3641 -12.5295 -12.5295 -9.7472 -9.7472 -9.0763 -9.0763 -1.5993 -1.5993 -0.5859 -0.5859 0.6172 0.6172 0.9760 0.9760 1.8866 1.8866 1.9298 1.9298 2.6883 2.6883 4.2255 4.2255 4.7896 4.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1215 0.1215 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4321-0.0849 ( 3623 PWs) bands (ev): -48.5361 -48.5361 -21.0955 -21.0955 -20.4893 -20.4893 -20.3686 -20.3686 -12.0262 -12.0262 -10.1234 -10.1234 -9.2912 -9.2912 -1.7890 -1.7890 -1.2894 -1.2894 0.7263 0.7263 1.4387 1.4387 1.6672 1.6672 1.8191 1.8191 3.2473 3.2473 4.2515 4.2515 4.7591 4.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9518 0.9518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4321 0.0586 ( 3620 PWs) bands (ev): -48.5361 -48.5361 -21.0979 -21.0979 -20.4892 -20.4892 -20.3686 -20.3686 -11.9570 -11.9570 -10.1024 -10.1024 -9.4222 -9.4222 -1.7242 -1.7242 -1.3639 -1.3639 0.7260 0.7260 1.4228 1.4228 1.7741 1.7741 1.9211 1.9211 3.2741 3.2741 4.1367 4.1367 4.7125 4.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4321 0.2021 ( 3608 PWs) bands (ev): -48.5360 -48.5360 -21.1018 -21.1018 -20.4892 -20.4892 -20.3687 -20.3687 -11.7834 -11.7834 -10.0362 -10.0362 -9.7779 -9.7779 -1.5440 -1.5440 -1.1452 -1.1452 0.6101 0.6101 1.4143 1.4143 1.7271 1.7271 2.0501 2.0501 2.7820 2.7820 4.3462 4.3462 4.7781 4.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4321-0.3719 ( 3620 PWs) bands (ev): -48.5361 -48.5361 -21.1020 -21.1020 -20.4894 -20.4894 -20.3689 -20.3689 -11.7501 -11.7501 -10.0368 -10.0368 -9.8420 -9.8420 -1.3961 -1.3961 -1.0418 -1.0418 0.5956 0.5956 1.4087 1.4087 1.5364 1.5364 1.9889 1.9889 2.6242 2.6242 4.4724 4.4724 4.8681 4.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4321-0.2284 ( 3629 PWs) bands (ev): -48.5361 -48.5361 -21.0980 -21.0980 -20.4894 -20.4894 -20.3688 -20.3688 -11.9142 -11.9142 -10.1154 -10.1154 -9.5060 -9.5060 -1.4394 -1.4394 -1.2620 -1.2620 0.6406 0.6406 1.3761 1.3761 1.6106 1.6106 1.8651 1.8651 2.8465 2.8465 4.4454 4.4454 4.8614 4.8614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4034 0.4034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5762 0.1132 ( 3628 PWs) bands (ev): -48.5358 -48.5358 -21.0963 -21.0963 -20.4929 -20.4929 -20.3705 -20.3705 -11.4691 -11.4691 -10.7939 -10.7939 -9.2460 -9.2460 -1.7465 -1.7465 -1.4268 -1.4268 0.7509 0.7509 1.2004 1.2004 1.6434 1.6434 1.9748 1.9748 3.3393 3.3393 4.1396 4.1396 4.9778 4.9778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5762 0.2567 ( 3632 PWs) bands (ev): -48.5358 -48.5358 -21.0987 -21.0987 -20.4929 -20.4929 -20.3705 -20.3705 -11.3472 -11.3472 -10.7936 -10.7936 -9.4332 -9.4332 -1.5766 -1.5766 -1.4746 -1.4746 0.7592 0.7592 1.1976 1.1976 1.6577 1.6577 2.0621 2.0621 3.1165 3.1165 4.1965 4.1965 4.9869 4.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5762 0.4002 ( 3610 PWs) bands (ev): -48.5357 -48.5357 -21.1023 -21.1023 -20.4928 -20.4928 -20.3705 -20.3705 -11.0864 -11.0864 -10.7942 -10.7942 -9.7932 -9.7932 -1.6875 -1.6875 -1.0919 -1.0919 0.6629 0.6629 1.2031 1.2031 1.8436 1.8436 1.9947 1.9947 2.8869 2.8869 4.2324 4.2324 4.9907 4.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7660 0.7660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0716-0.0283 ( 3624 PWs) bands (ev): -48.5375 -48.5375 -21.0920 -21.0920 -20.4724 -20.4724 -20.3586 -20.3586 -13.0338 -13.0338 -9.4896 -9.4896 -8.5143 -8.5143 -1.9086 -1.9086 -0.0844 -0.0844 0.3042 0.3042 0.7896 0.7896 1.9030 1.9030 2.3939 2.3939 2.5583 2.5583 3.9936 3.9936 5.1461 5.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0398 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0716 0.1152 ( 3617 PWs) bands (ev): -48.5375 -48.5375 -21.0951 -21.0951 -20.4725 -20.4725 -20.3587 -20.3587 -12.9508 -12.9508 -9.7602 -9.7602 -8.3639 -8.3639 -1.8185 -1.8185 0.0029 0.0029 0.3102 0.3102 0.7221 0.7221 1.9879 1.9879 2.3991 2.3991 2.5251 2.5251 3.7808 3.7808 5.1673 5.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0716 0.2587 ( 3602 PWs) bands (ev): -48.5375 -48.5375 -21.1002 -21.1002 -20.4727 -20.4727 -20.3589 -20.3589 -12.7721 -12.7721 -10.1934 -10.1934 -8.1965 -8.1965 -1.6182 -1.6182 0.3283 0.3283 0.4454 0.4454 0.6216 0.6216 2.0856 2.0856 2.2227 2.2227 2.3818 2.3818 3.3640 3.3640 5.1354 5.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0716-0.3153 ( 3601 PWs) bands (ev): -48.5375 -48.5375 -21.1003 -21.1003 -20.4728 -20.4728 -20.3591 -20.3591 -12.7548 -12.7548 -10.2328 -10.2328 -8.1915 -8.1915 -1.5793 -1.5793 0.4048 0.4048 0.5625 0.5625 0.6349 0.6349 1.8896 1.8896 2.2479 2.2479 2.3323 2.3323 3.3209 3.3209 5.1043 5.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0999 0.0999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0716-0.1718 ( 3618 PWs) bands (ev): -48.5375 -48.5375 -21.0952 -21.0952 -20.4726 -20.4726 -20.3589 -20.3589 -12.9282 -12.9282 -9.8299 -9.8299 -8.3458 -8.3458 -1.7366 -1.7366 0.1099 0.1099 0.3836 0.3836 0.6898 0.6898 2.0447 2.0447 2.3051 2.3051 2.4774 2.4774 3.5551 3.5551 5.1617 5.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0725-0.0566 ( 3610 PWs) bands (ev): -48.5374 -48.5374 -21.0941 -21.0941 -20.4713 -20.4713 -20.3590 -20.3590 -13.1074 -13.1074 -9.5249 -9.5249 -8.2412 -8.2412 -1.7098 -1.7098 -0.6648 -0.6648 0.4214 0.4214 1.2761 1.2761 1.5660 1.5660 1.8843 1.8843 2.6512 2.6512 3.8489 3.8489 5.4392 5.4392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1412 0.1412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0725 0.0869 ( 3627 PWs) bands (ev): -48.5375 -48.5375 -21.0972 -21.0972 -20.4715 -20.4715 -20.3591 -20.3591 -13.0377 -13.0377 -9.7417 -9.7417 -8.1059 -8.1059 -1.7123 -1.7123 -0.5917 -0.5917 0.3748 0.3748 1.1962 1.1962 1.5643 1.5643 1.9839 1.9839 2.6634 2.6634 3.8136 3.8136 5.4483 5.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0725 0.2304 ( 3618 PWs) bands (ev): -48.5374 -48.5374 -21.1025 -21.1025 -20.4717 -20.4717 -20.3593 -20.3593 -12.8643 -12.8643 -10.1774 -10.1774 -7.9048 -7.9048 -1.7541 -1.7541 -0.0011 -0.0011 0.2700 0.2700 1.1731 1.1731 1.6991 1.6991 2.0875 2.0875 2.5791 2.5791 3.1417 3.1417 5.3270 5.3270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0725-0.3436 ( 3587 PWs) bands (ev): -48.5374 -48.5374 -21.1025 -21.1025 -20.4717 -20.4717 -20.3595 -20.3595 -12.8321 -12.8321 -10.2556 -10.2556 -7.8847 -7.8847 -1.7765 -1.7765 0.2123 0.2123 0.4832 0.4832 1.1866 1.1866 1.7874 1.7874 1.9484 1.9484 2.4680 2.4680 2.8368 2.8368 5.2386 5.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0725-0.2001 ( 3610 PWs) bands (ev): -48.5374 -48.5374 -21.0974 -21.0974 -20.4716 -20.4716 -20.3594 -20.3594 -12.9949 -12.9949 -9.8808 -9.8808 -8.0521 -8.0521 -1.7502 -1.7502 -0.1599 -0.1599 0.3295 0.3295 1.3217 1.3217 1.7025 1.7025 1.9657 1.9657 2.5295 2.5295 3.2263 3.2263 5.3116 5.3116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0849 ( 3619 PWs) bands (ev): -48.5369 -48.5369 -21.0967 -21.0967 -20.4763 -20.4763 -20.3633 -20.3633 -12.9206 -12.9206 -9.4840 -9.4840 -8.5305 -8.5305 -1.8749 -1.8749 -0.0682 -0.0682 0.1233 0.1233 0.3238 0.3238 1.6670 1.6670 2.4480 2.4480 2.6289 2.6289 3.8109 3.8109 5.1603 5.1603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0586 ( 3621 PWs) bands (ev): -48.5369 -48.5369 -21.0996 -21.0996 -20.4763 -20.4763 -20.3632 -20.3632 -12.8624 -12.8624 -9.6626 -9.6626 -8.4143 -8.4143 -1.8892 -1.8892 -0.0917 -0.0917 0.1245 0.1245 0.2210 0.2210 1.7547 1.7547 2.4973 2.4973 2.6134 2.6134 3.9239 3.9239 5.1597 5.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2021 ( 3606 PWs) bands (ev): -48.5369 -48.5369 -21.1045 -21.1045 -20.4764 -20.4764 -20.3633 -20.3633 -12.6996 -12.6996 -10.0643 -10.0643 -8.2526 -8.2526 -1.7266 -1.7266 -0.0246 -0.0246 0.1316 0.1316 0.3463 0.3463 1.9682 1.9682 2.3459 2.3459 2.5077 2.5077 3.5490 3.5490 5.1597 5.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3719 ( 3612 PWs) bands (ev): -48.5369 -48.5369 -21.1047 -21.1047 -20.4766 -20.4766 -20.3636 -20.3636 -12.6591 -12.6591 -10.1586 -10.1586 -8.2412 -8.2412 -1.6338 -1.6338 -0.0579 -0.0579 0.3203 0.3203 0.6495 0.6495 1.7126 1.7126 2.2190 2.2190 2.4448 2.4448 3.3889 3.3889 5.0952 5.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2284 ( 3611 PWs) bands (ev): -48.5369 -48.5369 -21.0999 -21.0999 -20.4765 -20.4765 -20.3635 -20.3635 -12.8080 -12.8080 -9.8285 -9.8285 -8.3734 -8.3734 -1.7066 -1.7066 0.0297 0.0297 0.2704 0.2704 0.3902 0.3902 1.7673 1.7673 2.2143 2.2143 2.5593 2.5593 3.4769 3.4769 5.1108 5.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3606-0.1132 ( 3623 PWs) bands (ev): -48.5362 -48.5362 -21.0986 -21.0986 -20.4845 -20.4845 -20.3684 -20.3684 -12.4957 -12.4957 -9.3862 -9.3862 -9.2857 -9.2857 -1.8155 -1.8155 -0.6604 -0.6604 -0.0087 -0.0087 0.8979 0.8979 1.5369 1.5369 2.2139 2.2139 3.0122 3.0122 4.2015 4.2015 4.7428 4.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3606 0.0303 ( 3624 PWs) bands (ev): -48.5362 -48.5362 -21.1012 -21.1012 -20.4845 -20.4845 -20.3683 -20.3683 -12.4431 -12.4431 -9.6037 -9.6037 -9.1259 -9.1259 -1.8900 -1.8900 -0.7517 -0.7517 -0.0455 -0.0455 0.9814 0.9814 1.6165 1.6165 2.2910 2.2910 3.1819 3.1819 4.2041 4.2041 4.6010 4.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3606 0.1737 ( 3622 PWs) bands (ev): -48.5362 -48.5362 -21.1055 -21.1055 -20.4846 -20.4846 -20.3684 -20.3684 -12.2907 -12.2907 -9.9190 -9.9190 -9.0562 -9.0562 -1.6354 -1.6354 -0.7441 -0.7441 -0.1490 -0.1490 1.0238 1.0238 1.8446 1.8446 2.2539 2.2539 2.8279 2.8279 4.1522 4.1522 4.7096 4.7096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7530 0.7530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3606-0.4002 ( 3622 PWs) bands (ev): -48.5362 -48.5362 -21.1057 -21.1057 -20.4847 -20.4847 -20.3686 -20.3686 -12.2502 -12.2502 -9.9925 -9.9925 -9.0736 -9.0736 -1.3903 -1.3903 -0.6509 -0.6509 -0.1478 -0.1478 1.0200 1.0200 1.7571 1.7571 2.1655 2.1655 2.5105 2.5105 4.2320 4.2320 4.7729 4.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3606-0.2567 ( 3623 PWs) bands (ev): -48.5362 -48.5362 -21.1014 -21.1014 -20.4846 -20.4846 -20.3686 -20.3686 -12.3884 -12.3884 -9.7179 -9.7179 -9.1520 -9.1520 -1.4857 -1.4857 -0.6086 -0.6086 -0.0800 -0.0800 0.8944 0.8944 1.6084 1.6084 2.1378 2.1378 2.6610 2.6610 4.2701 4.2701 4.7726 4.7726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6477 0.0849 ( 3636 PWs) bands (ev): -48.5358 -48.5358 -21.0985 -21.0985 -20.4913 -20.4913 -20.3714 -20.3714 -11.8851 -11.8851 -10.2234 -10.2234 -9.2849 -9.2849 -1.6640 -1.6640 -1.2658 -1.2658 0.0977 0.0977 1.4186 1.4186 1.5542 1.5542 1.9799 1.9799 3.1322 3.1322 4.3869 4.3869 4.7987 4.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6477 0.2284 ( 3621 PWs) bands (ev): -48.5357 -48.5357 -21.1007 -21.1007 -20.4913 -20.4913 -20.3714 -20.3714 -11.8238 -11.8238 -10.1916 -10.1916 -9.4058 -9.4058 -1.6686 -1.6686 -1.3575 -1.3575 0.0669 0.0669 1.5462 1.5462 1.6937 1.6937 2.0079 2.0079 3.2658 3.2658 4.2152 4.2152 4.7075 4.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6477 0.3719 ( 3623 PWs) bands (ev): -48.5357 -48.5357 -21.1046 -21.1046 -20.4913 -20.4913 -20.3714 -20.3714 -11.6676 -11.6676 -10.0990 -10.0990 -9.7485 -9.7485 -1.5398 -1.5398 -1.2758 -1.2758 -0.0316 -0.0316 1.6984 1.6984 1.8064 1.8064 1.9967 1.9967 2.9661 2.9661 4.2629 4.2629 4.7076 4.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6477-0.2021 ( 3628 PWs) bands (ev): -48.5357 -48.5357 -21.1047 -21.1047 -20.4913 -20.4913 -20.3715 -20.3715 -11.6346 -11.6346 -10.1018 -10.1018 -9.8082 -9.8082 -1.5213 -1.5213 -1.0590 -1.0590 -0.0103 -0.0103 1.5421 1.5421 1.8111 1.8111 1.8535 1.8535 2.8040 2.8040 4.4117 4.4117 4.7901 4.7901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9727 0.9727 0.6120 0.6120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6477-0.0586 ( 3639 PWs) bands (ev): -48.5358 -48.5358 -21.1009 -21.1009 -20.4914 -20.4914 -20.3716 -20.3716 -11.7806 -11.7806 -10.2060 -10.2060 -9.4854 -9.4854 -1.4062 -1.4062 -1.2754 -1.2754 0.0771 0.0771 1.3584 1.3584 1.6554 1.6554 1.9083 1.9083 2.8938 2.8938 4.4659 4.4659 4.8531 4.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5037 0.0566 ( 3644 PWs) bands (ev): -48.5358 -48.5358 -21.0962 -21.0962 -20.4926 -20.4926 -20.3711 -20.3711 -11.4878 -11.4878 -10.7701 -10.7701 -9.2460 -9.2460 -1.7072 -1.7072 -1.4703 -1.4703 0.4935 0.4935 1.4352 1.4352 1.6602 1.6602 2.0067 2.0067 3.3143 3.3143 4.1529 4.1529 4.9799 4.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5037 0.2001 ( 3631 PWs) bands (ev): -48.5358 -48.5358 -21.0985 -21.0985 -20.4926 -20.4926 -20.3711 -20.3711 -11.3631 -11.3631 -10.7729 -10.7729 -9.4347 -9.4347 -1.6426 -1.6426 -1.3598 -1.3598 0.4135 0.4135 1.4875 1.4875 1.6619 1.6619 2.0396 2.0396 3.1660 3.1660 4.1857 4.1857 4.9839 4.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5037 0.3436 ( 3615 PWs) bands (ev): -48.5358 -48.5358 -21.1022 -21.1022 -20.4925 -20.4925 -20.3711 -20.3711 -11.1099 -11.1099 -10.7657 -10.7657 -9.7956 -9.7956 -1.5928 -1.5928 -1.1657 -1.1657 0.3363 0.3363 1.5346 1.5346 1.8052 1.8052 2.0771 2.0771 2.8136 2.8136 4.2422 4.2422 4.9947 4.9947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9821 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5037-0.2304 ( 3611 PWs) bands (ev): -48.5358 -48.5358 -21.1022 -21.1022 -20.4924 -20.4924 -20.3711 -20.3711 -11.1200 -11.1200 -10.7558 -10.7558 -9.7935 -9.7935 -1.6812 -1.6812 -1.0716 -1.0716 0.3591 0.3591 1.5633 1.5633 1.8104 1.8104 1.9338 1.9338 2.9103 2.9103 4.2298 4.2298 4.9893 4.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9741 0.9741 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5037-0.0869 ( 3630 PWs) bands (ev): -48.5358 -48.5358 -21.0985 -21.0985 -20.4925 -20.4925 -20.3711 -20.3711 -11.3715 -11.3715 -10.7645 -10.7645 -9.4321 -9.4321 -1.6407 -1.6407 -1.4076 -1.4076 0.4721 0.4721 1.5835 1.5835 1.6399 1.6399 1.9642 1.9642 3.1428 3.1428 4.1955 4.1955 4.9855 4.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3597 0.0283 ( 3623 PWs) bands (ev): -48.5363 -48.5363 -21.0932 -21.0932 -20.4874 -20.4874 -20.3674 -20.3674 -12.1229 -12.1229 -10.0494 -10.0494 -9.2948 -9.2948 -1.8662 -1.8662 -1.3046 -1.3046 1.0822 1.0822 1.4194 1.4194 1.6788 1.6788 1.9182 1.9182 3.3898 3.3898 4.0800 4.0800 4.7319 4.7319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3597 0.1718 ( 3617 PWs) bands (ev): -48.5363 -48.5363 -21.0958 -21.0958 -20.4874 -20.4874 -20.3675 -20.3675 -12.0181 -12.0181 -10.0475 -10.0475 -9.4922 -9.4922 -1.5915 -1.5915 -1.2228 -1.2228 0.9112 0.9112 1.4063 1.4063 1.7167 1.7167 1.9177 1.9177 2.9297 2.9297 4.3519 4.3519 4.8206 4.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3597 0.3153 ( 3627 PWs) bands (ev): -48.5363 -48.5363 -21.0999 -21.0999 -20.4875 -20.4875 -20.3677 -20.3677 -11.8377 -11.8377 -10.0188 -10.0188 -9.8170 -9.8170 -1.2668 -1.2668 -1.1114 -1.1114 0.8224 0.8224 1.4062 1.4062 1.5338 1.5338 2.1142 2.1142 2.5005 2.5005 4.4813 4.4813 4.8982 4.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3597-0.2587 ( 3621 PWs) bands (ev): -48.5363 -48.5363 -21.0999 -21.0999 -20.4875 -20.4875 -20.3676 -20.3676 -11.8517 -11.8517 -10.0158 -10.0158 -9.7927 -9.7927 -1.4016 -1.4016 -1.0850 -1.0850 0.8437 0.8437 1.4117 1.4117 1.6089 1.6089 2.1191 2.1191 2.5703 2.5703 4.4341 4.4341 4.8596 4.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3597-0.1152 ( 3629 PWs) bands (ev): -48.5363 -48.5363 -21.0958 -21.0958 -20.4874 -20.4874 -20.3674 -20.3674 -12.0357 -12.0357 -10.0426 -10.0426 -9.4563 -9.4563 -1.7059 -1.7059 -1.2801 -1.2801 0.9849 0.9849 1.4248 1.4248 1.8061 1.8061 1.8940 1.8940 3.1142 3.1142 4.2130 4.2130 4.7579 4.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.0743 0.0743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2156 0.0000 ( 3619 PWs) bands (ev): -48.5370 -48.5370 -21.0916 -21.0916 -20.4790 -20.4790 -20.3622 -20.3622 -12.6972 -12.6972 -9.3965 -9.3965 -9.1942 -9.1942 -2.0205 -2.0205 -0.6540 -0.6540 1.0244 1.0244 1.1055 1.1055 1.8535 1.8535 1.8579 1.8579 3.2716 3.2716 4.2718 4.2718 4.4894 4.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6132 0.6132 0.5328 0.5328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2156 0.1435 ( 3616 PWs) bands (ev): -48.5370 -48.5370 -21.0944 -21.0944 -20.4791 -20.4791 -20.3624 -20.3624 -12.6025 -12.6025 -9.7221 -9.7221 -9.0397 -9.0397 -1.7687 -1.7687 -0.6191 -0.6191 0.9689 0.9689 1.0494 1.0494 1.7761 1.7761 2.0566 2.0566 2.9006 2.9006 4.1758 4.1758 4.7194 4.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2156 0.2870 ( 3611 PWs) bands (ev): -48.5370 -48.5370 -21.0991 -21.0991 -20.4792 -20.4792 -20.3626 -20.3626 -12.4241 -12.4241 -10.1031 -10.1031 -8.9540 -8.9540 -1.3201 -1.3201 -0.5637 -0.5637 0.8833 0.8833 1.0471 1.0471 1.7580 1.7580 2.1897 2.1897 2.2844 2.2844 4.2686 4.2686 4.7936 4.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2156-0.2870 ( 3611 PWs) bands (ev): -48.5370 -48.5370 -21.0991 -21.0991 -20.4792 -20.4792 -20.3626 -20.3626 -12.4241 -12.4241 -10.1031 -10.1031 -8.9540 -8.9540 -1.3201 -1.3201 -0.5637 -0.5637 0.8833 0.8833 1.0471 1.0471 1.7580 1.7580 2.1897 2.1897 2.2844 2.2844 4.2686 4.2686 4.7936 4.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2156-0.1435 ( 3616 PWs) bands (ev): -48.5370 -48.5370 -21.0944 -21.0944 -20.4791 -20.4791 -20.3624 -20.3624 -12.6025 -12.6025 -9.7221 -9.7221 -9.0397 -9.0397 -1.7687 -1.7687 -0.6191 -0.6191 0.9689 0.9689 1.0494 1.0494 1.7761 1.7761 2.0566 2.0566 2.9006 2.9006 4.1758 4.1758 4.7194 4.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1432-0.0566 ( 3616 PWs) bands (ev): -48.5368 -48.5368 -21.0936 -21.0936 -20.4807 -20.4807 -20.3639 -20.3639 -12.6394 -12.6394 -9.3944 -9.3944 -9.2208 -9.2208 -1.9623 -1.9623 -0.6607 -0.6607 0.7375 0.7375 0.9908 0.9908 1.7801 1.7801 1.9710 1.9710 3.1792 3.1792 4.2110 4.2110 4.6250 4.6250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1432 0.0869 ( 3620 PWs) bands (ev): -48.5368 -48.5368 -21.0964 -21.0964 -20.4807 -20.4807 -20.3639 -20.3639 -12.5682 -12.5682 -9.6608 -9.6608 -9.0627 -9.0627 -1.8877 -1.8877 -0.6979 -0.6979 0.6943 0.6943 1.0249 1.0249 1.7742 1.7742 2.0875 2.0875 3.1333 3.1333 4.1980 4.1980 4.6001 4.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1432 0.2304 ( 3615 PWs) bands (ev): -48.5368 -48.5368 -21.1009 -21.1009 -20.4809 -20.4809 -20.3642 -20.3642 -12.3952 -12.3952 -10.0326 -10.0326 -8.9817 -8.9817 -1.4845 -1.4845 -0.6431 -0.6431 0.5848 0.5848 1.0490 1.0490 1.8236 1.8236 2.1937 2.1937 2.5177 2.5177 4.1991 4.1991 4.7739 4.7739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9343 0.9343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1432-0.3436 ( 3612 PWs) bands (ev): -48.5368 -48.5368 -21.1010 -21.1010 -20.4809 -20.4809 -20.3643 -20.3643 -12.3657 -12.3657 -10.0871 -10.0871 -8.9923 -8.9923 -1.2790 -1.2790 -0.5770 -0.5770 0.5510 0.5510 1.0512 1.0512 1.8424 1.8424 1.9788 1.9788 2.3664 2.3664 4.2901 4.2901 4.7850 4.7850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7815 0.7815 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1432-0.2001 ( 3609 PWs) bands (ev): -48.5368 -48.5368 -21.0965 -21.0965 -20.4808 -20.4808 -20.3641 -20.3641 -12.5295 -12.5295 -9.7472 -9.7472 -9.0763 -9.0763 -1.5993 -1.5993 -0.5859 -0.5859 0.6172 0.6172 0.9760 0.9760 1.8866 1.8866 1.9298 1.9298 2.6883 2.6883 4.2255 4.2255 4.7896 4.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1215 0.1215 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0009-0.0849 ( 3619 PWs) bands (ev): -48.5369 -48.5369 -21.0967 -21.0967 -20.4763 -20.4763 -20.3633 -20.3633 -12.9206 -12.9206 -9.4840 -9.4840 -8.5305 -8.5305 -1.8749 -1.8749 -0.0682 -0.0682 0.1233 0.1233 0.3238 0.3238 1.6670 1.6670 2.4480 2.4480 2.6289 2.6289 3.8109 3.8109 5.1603 5.1603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0009 0.0586 ( 3621 PWs) bands (ev): -48.5369 -48.5369 -21.0996 -21.0996 -20.4763 -20.4763 -20.3632 -20.3632 -12.8624 -12.8624 -9.6626 -9.6626 -8.4143 -8.4143 -1.8892 -1.8892 -0.0917 -0.0917 0.1245 0.1245 0.2210 0.2210 1.7547 1.7547 2.4973 2.4973 2.6134 2.6134 3.9239 3.9239 5.1597 5.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0009 0.2021 ( 3606 PWs) bands (ev): -48.5369 -48.5369 -21.1045 -21.1045 -20.4764 -20.4764 -20.3633 -20.3633 -12.6996 -12.6996 -10.0643 -10.0643 -8.2526 -8.2526 -1.7266 -1.7266 -0.0246 -0.0246 0.1316 0.1316 0.3463 0.3463 1.9682 1.9682 2.3459 2.3459 2.5077 2.5077 3.5490 3.5490 5.1597 5.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0009-0.3719 ( 3612 PWs) bands (ev): -48.5369 -48.5369 -21.1047 -21.1047 -20.4766 -20.4766 -20.3636 -20.3636 -12.6591 -12.6591 -10.1586 -10.1586 -8.2412 -8.2412 -1.6338 -1.6338 -0.0579 -0.0579 0.3203 0.3203 0.6495 0.6495 1.7126 1.7126 2.2190 2.2190 2.4448 2.4448 3.3889 3.3889 5.0952 5.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0009-0.2284 ( 3611 PWs) bands (ev): -48.5369 -48.5369 -21.0999 -21.0999 -20.4765 -20.4765 -20.3635 -20.3635 -12.8080 -12.8080 -9.8285 -9.8285 -8.3734 -8.3734 -1.7066 -1.7066 0.0297 0.0297 0.2704 0.2704 0.3902 0.3902 1.7673 1.7673 2.2143 2.2143 2.5593 2.5593 3.4769 3.4769 5.1108 5.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1449-0.1132 ( 3602 PWs) bands (ev): -48.5366 -48.5366 -21.1008 -21.1008 -20.4767 -20.4767 -20.3655 -20.3655 -12.9548 -12.9548 -9.5143 -9.5143 -8.2417 -8.2417 -1.8238 -1.8238 -0.5329 -0.5329 -0.2709 -0.2709 1.1374 1.1374 1.5612 1.5612 1.6595 1.6595 2.7839 2.7839 3.6016 3.6016 5.3367 5.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1449 0.0303 ( 3617 PWs) bands (ev): -48.5366 -48.5366 -21.1038 -21.1038 -20.4767 -20.4767 -20.3654 -20.3654 -12.9059 -12.9059 -9.6448 -9.6448 -8.1501 -8.1501 -1.8053 -1.8053 -0.6856 -0.6856 -0.3040 -0.3040 1.0586 1.0586 1.4844 1.4844 1.7742 1.7742 2.8341 2.8341 3.8489 3.8489 5.4214 5.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1449 0.1737 ( 3616 PWs) bands (ev): -48.5366 -48.5366 -21.1087 -21.1087 -20.4769 -20.4769 -20.3656 -20.3656 -12.7561 -12.7561 -10.0192 -10.0192 -7.9723 -7.9723 -1.8276 -1.8276 -0.5466 -0.5466 -0.2204 -0.2204 1.0946 1.0946 1.5471 1.5471 1.8888 1.8888 2.7358 2.7358 3.5112 3.5112 5.3708 5.3708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1057 0.1057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1449-0.4002 ( 3623 PWs) bands (ev): -48.5366 -48.5366 -21.1090 -21.1090 -20.4771 -20.4771 -20.3659 -20.3659 -12.7125 -12.7125 -10.1288 -10.1288 -7.9445 -7.9445 -1.8588 -1.8588 -0.5579 -0.5579 0.3077 0.3077 1.1877 1.1877 1.6030 1.6030 1.6662 1.6662 2.6759 2.6759 3.0885 3.0885 5.2511 5.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1449-0.2567 ( 3599 PWs) bands (ev): -48.5366 -48.5366 -21.1041 -21.1041 -20.4769 -20.4769 -20.3657 -20.3657 -12.8461 -12.8461 -9.8381 -9.8381 -8.0793 -8.0793 -1.8564 -1.8564 -0.4667 -0.4667 0.1152 0.1152 1.2619 1.2619 1.5376 1.5376 1.6757 1.6757 2.6186 2.6186 3.1866 3.1866 5.2293 5.2293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2890-0.1415 ( 3618 PWs) bands (ev): -48.5361 -48.5361 -21.1038 -21.1038 -20.4815 -20.4815 -20.3696 -20.3696 -12.7544 -12.7544 -9.4695 -9.4695 -8.5584 -8.5584 -1.8417 -1.8417 -0.6771 -0.6771 0.0646 0.0646 0.3291 0.3291 1.2855 1.2855 2.3515 2.3515 2.8119 2.8119 3.6564 3.6564 5.1092 5.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2890 0.0020 ( 3628 PWs) bands (ev): -48.5361 -48.5361 -21.1066 -21.1066 -20.4815 -20.4815 -20.3695 -20.3695 -12.7089 -12.7089 -9.5930 -9.5930 -8.4663 -8.4663 -1.9081 -1.9081 -0.7500 -0.7500 0.0281 0.0281 0.1987 0.1987 1.3989 1.3989 2.4787 2.4787 2.7954 2.7954 3.8477 3.8477 5.1512 5.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2890 0.1454 ( 3631 PWs) bands (ev): -48.5361 -48.5361 -21.1112 -21.1112 -20.4816 -20.4816 -20.3696 -20.3696 -12.5723 -12.5723 -9.9201 -9.9201 -8.3254 -8.3254 -1.8299 -1.8299 -0.8328 -0.8328 0.0479 0.0479 0.2379 0.2379 1.6890 1.6890 2.4050 2.4050 2.6977 2.6977 3.7170 3.7170 5.1607 5.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2890-0.4285 ( 3627 PWs) bands (ev): -48.5361 -48.5361 -21.1114 -21.1114 -20.4817 -20.4817 -20.3697 -20.3697 -12.5335 -12.5335 -10.0130 -10.0130 -8.3148 -8.3148 -1.7407 -1.7407 -0.8294 -0.8294 0.1507 0.1507 0.5167 0.5167 1.5441 1.5441 2.2726 2.2726 2.6608 2.6608 3.4916 3.4916 5.1112 5.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2890-0.2850 ( 3615 PWs) bands (ev): -48.5361 -48.5361 -21.1068 -21.1068 -20.4816 -20.4816 -20.3698 -20.3698 -12.6550 -12.6550 -9.7556 -9.7556 -8.4295 -8.4295 -1.7445 -1.7445 -0.7389 -0.7389 0.3017 0.3017 0.4294 0.4294 1.3136 1.3136 2.1856 2.1856 2.7560 2.7560 3.4912 3.4912 5.0614 5.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7193 0.0566 ( 3637 PWs) bands (ev): -48.5357 -48.5357 -21.1037 -21.1037 -20.4879 -20.4879 -20.3732 -20.3732 -12.3458 -12.3458 -9.3746 -9.3746 -9.3507 -9.3507 -1.6592 -1.6592 -0.6504 -0.6504 -0.6310 -0.6310 0.7975 0.7975 1.2183 1.2183 2.3895 2.3895 2.9661 2.9661 4.2353 4.2353 4.7457 4.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7193 0.2001 ( 3643 PWs) bands (ev): -48.5357 -48.5357 -21.1062 -21.1062 -20.4879 -20.4879 -20.3731 -20.3731 -12.2960 -12.2960 -9.5819 -9.5819 -9.1921 -9.1921 -1.7883 -1.7883 -0.7471 -0.7471 -0.6681 -0.6681 0.9145 0.9145 1.3291 1.3291 2.5152 2.5152 3.0730 3.0730 4.1711 4.1711 4.6926 4.6926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7193 0.3436 ( 3638 PWs) bands (ev): -48.5357 -48.5357 -21.1103 -21.1103 -20.4879 -20.4879 -20.3731 -20.3731 -12.1673 -12.1673 -9.8273 -9.8273 -9.1336 -9.1336 -1.6885 -1.6885 -0.8309 -0.8309 -0.7666 -0.7666 0.9688 0.9688 1.6547 1.6547 2.4809 2.4809 2.9892 2.9892 4.1363 4.1363 4.6578 4.6578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7193-0.2304 ( 3635 PWs) bands (ev): -48.5357 -48.5357 -21.1104 -21.1104 -20.4879 -20.4879 -20.3731 -20.3731 -12.1394 -12.1394 -9.8762 -9.8762 -9.1480 -9.1480 -1.5434 -1.5434 -0.8058 -0.8058 -0.7094 -0.7094 0.9670 0.9670 1.5857 1.5857 2.4593 2.4593 2.7415 2.7415 4.1580 4.1580 4.7373 4.7373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7193-0.0869 ( 3626 PWs) bands (ev): -48.5356 -48.5356 -21.1063 -21.1063 -20.4879 -20.4879 -20.3732 -20.3732 -12.2573 -12.2573 -9.6547 -9.6547 -9.2173 -9.2173 -1.5119 -1.5119 -0.6869 -0.6869 -0.6366 -0.6366 0.8531 0.8531 1.2817 1.2817 2.3832 2.3832 2.8001 2.8001 4.2494 4.2494 4.7402 4.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5753 0.0283 ( 3647 PWs) bands (ev): -48.5355 -48.5355 -21.1004 -21.1004 -20.4924 -20.4924 -20.3740 -20.3740 -11.7824 -11.7824 -10.2905 -10.2905 -9.2796 -9.2796 -1.5395 -1.5395 -1.2795 -1.2795 -0.3011 -0.3011 1.2511 1.2511 1.4582 1.4582 2.2271 2.2271 3.0939 3.0939 4.4400 4.4400 4.8264 4.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5753 0.1718 ( 3632 PWs) bands (ev): -48.5355 -48.5355 -21.1027 -21.1027 -20.4923 -20.4923 -20.3739 -20.3739 -11.7138 -11.7138 -10.2578 -10.2578 -9.4147 -9.4147 -1.6067 -1.6067 -1.2545 -1.2545 -0.3487 -0.3487 1.4152 1.4152 1.5344 1.5344 2.2400 2.2400 3.1571 3.1571 4.3419 4.3419 4.7430 4.7430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5753 0.3153 ( 3640 PWs) bands (ev): -48.5355 -48.5355 -21.1065 -21.1065 -20.4923 -20.4923 -20.3740 -20.3740 -11.5720 -11.5720 -10.1538 -10.1538 -9.7339 -9.7339 -1.4175 -1.4175 -1.3883 -1.3883 -0.4637 -0.4637 1.6527 1.6527 1.7817 1.7817 2.1843 2.1843 3.0284 3.0284 4.2513 4.2513 4.6848 4.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5753-0.2587 ( 3634 PWs) bands (ev): -48.5355 -48.5355 -21.1065 -21.1065 -20.4923 -20.4923 -20.3740 -20.3740 -11.5584 -11.5584 -10.1561 -10.1561 -9.7568 -9.7568 -1.5189 -1.5189 -1.1960 -1.1960 -0.4477 -0.4477 1.6163 1.6163 1.7105 1.7105 2.1659 2.1659 2.9590 2.9590 4.3210 4.3210 4.7155 4.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5753-0.1152 ( 3638 PWs) bands (ev): -48.5355 -48.5355 -21.1027 -21.1027 -20.4923 -20.4923 -20.3740 -20.3740 -11.6957 -11.6957 -10.2641 -10.2641 -9.4464 -9.4464 -1.5224 -1.5224 -1.2094 -1.2094 -0.3316 -0.3316 1.3547 1.3547 1.4893 1.4893 2.2105 2.2105 3.0216 3.0216 4.4265 4.4265 4.8029 4.8029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4312 0.0000 ( 3637 PWs) bands (ev): -48.5358 -48.5358 -21.0960 -21.0960 -20.4923 -20.4923 -20.3716 -20.3716 -11.5054 -11.5054 -10.7474 -10.7474 -9.2460 -9.2460 -1.6476 -1.6476 -1.5325 -1.5325 0.3307 0.3307 1.4631 1.4631 1.8835 1.8835 1.9427 1.9427 3.2915 3.2915 4.1656 4.1656 4.9822 4.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1487 0.1487 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4312 0.1435 ( 3630 PWs) bands (ev): -48.5358 -48.5358 -21.0983 -21.0983 -20.4922 -20.4922 -20.3716 -20.3716 -11.3859 -11.3859 -10.7453 -10.7453 -9.4336 -9.4336 -1.6758 -1.6758 -1.3235 -1.3235 0.2575 0.2575 1.6090 1.6090 1.7765 1.7765 1.9456 1.9456 3.1904 3.1904 4.1844 4.1844 4.9822 4.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4312 0.2870 ( 3631 PWs) bands (ev): -48.5358 -48.5358 -21.1021 -21.1021 -20.4922 -20.4922 -20.3717 -20.3717 -11.1391 -11.1391 -10.7318 -10.7318 -9.7960 -9.7960 -1.5882 -1.5882 -1.1434 -1.1434 0.1558 0.1558 1.7585 1.7585 1.7781 1.7781 2.0185 2.0185 2.8409 2.8409 4.2397 4.2397 4.9935 4.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4312-0.2870 ( 3631 PWs) bands (ev): -48.5358 -48.5358 -21.1021 -21.1021 -20.4922 -20.4922 -20.3717 -20.3717 -11.1391 -11.1391 -10.7318 -10.7318 -9.7960 -9.7960 -1.5882 -1.5882 -1.1434 -1.1434 0.1558 0.1558 1.7585 1.7585 1.7781 1.7781 2.0185 2.0185 2.8409 2.8409 4.2397 4.2397 4.9935 4.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4312-0.1435 ( 3630 PWs) bands (ev): -48.5358 -48.5358 -21.0983 -21.0983 -20.4922 -20.4922 -20.3716 -20.3716 -11.3859 -11.3859 -10.7453 -10.7453 -9.4336 -9.4336 -1.6758 -1.6758 -1.3235 -1.3235 0.2575 0.2575 1.6090 1.6090 1.7765 1.7765 1.9456 1.9456 3.1904 3.1904 4.1844 4.1844 4.9822 4.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2872-0.0283 ( 3623 PWs) bands (ev): -48.5363 -48.5363 -21.0932 -21.0932 -20.4874 -20.4874 -20.3674 -20.3674 -12.1229 -12.1229 -10.0494 -10.0494 -9.2948 -9.2948 -1.8662 -1.8662 -1.3046 -1.3046 1.0822 1.0822 1.4194 1.4194 1.6788 1.6788 1.9182 1.9182 3.3898 3.3898 4.0800 4.0800 4.7319 4.7319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2872 0.1152 ( 3629 PWs) bands (ev): -48.5363 -48.5363 -21.0958 -21.0958 -20.4874 -20.4874 -20.3674 -20.3674 -12.0357 -12.0357 -10.0426 -10.0426 -9.4563 -9.4563 -1.7059 -1.7059 -1.2801 -1.2801 0.9849 0.9849 1.4248 1.4248 1.8061 1.8061 1.8940 1.8940 3.1142 3.1142 4.2130 4.2130 4.7579 4.7579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.0743 0.0743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2872 0.2587 ( 3621 PWs) bands (ev): -48.5363 -48.5363 -21.0999 -21.0999 -20.4875 -20.4875 -20.3676 -20.3676 -11.8517 -11.8517 -10.0158 -10.0158 -9.7927 -9.7927 -1.4016 -1.4016 -1.0850 -1.0850 0.8437 0.8437 1.4117 1.4117 1.6089 1.6089 2.1191 2.1191 2.5703 2.5703 4.4341 4.4341 4.8596 4.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2872-0.3153 ( 3627 PWs) bands (ev): -48.5363 -48.5363 -21.0999 -21.0999 -20.4875 -20.4875 -20.3677 -20.3677 -11.8377 -11.8377 -10.0188 -10.0188 -9.8170 -9.8170 -1.2668 -1.2668 -1.1114 -1.1114 0.8224 0.8224 1.4062 1.4062 1.5338 1.5338 2.1142 2.1142 2.5005 2.5005 4.4813 4.4813 4.8982 4.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2872-0.1718 ( 3617 PWs) bands (ev): -48.5363 -48.5363 -21.0958 -21.0958 -20.4874 -20.4874 -20.3675 -20.3675 -12.0181 -12.0181 -10.0475 -10.0475 -9.4922 -9.4922 -1.5915 -1.5915 -1.2228 -1.2228 0.9112 0.9112 1.4063 1.4063 1.7167 1.7167 1.9177 1.9177 2.9297 2.9297 4.3519 4.3519 4.8206 4.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2147-0.0849 ( 3623 PWs) bands (ev): -48.5361 -48.5361 -21.0955 -21.0955 -20.4893 -20.4893 -20.3686 -20.3686 -12.0262 -12.0262 -10.1234 -10.1234 -9.2912 -9.2912 -1.7890 -1.7890 -1.2894 -1.2894 0.7263 0.7263 1.4387 1.4387 1.6672 1.6672 1.8191 1.8191 3.2473 3.2473 4.2515 4.2515 4.7591 4.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9518 0.9518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2147 0.0586 ( 3620 PWs) bands (ev): -48.5361 -48.5361 -21.0979 -21.0979 -20.4892 -20.4892 -20.3686 -20.3686 -11.9570 -11.9570 -10.1024 -10.1024 -9.4222 -9.4222 -1.7242 -1.7242 -1.3639 -1.3639 0.7260 0.7260 1.4228 1.4228 1.7741 1.7741 1.9211 1.9211 3.2741 3.2741 4.1367 4.1367 4.7125 4.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2147 0.2021 ( 3608 PWs) bands (ev): -48.5360 -48.5360 -21.1018 -21.1018 -20.4892 -20.4892 -20.3687 -20.3687 -11.7834 -11.7834 -10.0362 -10.0362 -9.7779 -9.7779 -1.5440 -1.5440 -1.1452 -1.1452 0.6101 0.6101 1.4143 1.4143 1.7271 1.7271 2.0501 2.0501 2.7820 2.7820 4.3462 4.3462 4.7781 4.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2147-0.3719 ( 3620 PWs) bands (ev): -48.5361 -48.5361 -21.1020 -21.1020 -20.4894 -20.4894 -20.3689 -20.3689 -11.7501 -11.7501 -10.0368 -10.0368 -9.8420 -9.8420 -1.3961 -1.3961 -1.0418 -1.0418 0.5956 0.5956 1.4087 1.4087 1.5364 1.5364 1.9889 1.9889 2.6242 2.6242 4.4724 4.4724 4.8681 4.8681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2147-0.2284 ( 3629 PWs) bands (ev): -48.5361 -48.5361 -21.0980 -21.0980 -20.4894 -20.4894 -20.3688 -20.3688 -11.9142 -11.9142 -10.1154 -10.1154 -9.5060 -9.5060 -1.4394 -1.4394 -1.2620 -1.2620 0.6406 0.6406 1.3761 1.3761 1.6106 1.6106 1.8651 1.8651 2.8465 2.8465 4.4454 4.4454 4.8614 4.8614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4034 0.4034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0707-0.1132 ( 3623 PWs) bands (ev): -48.5362 -48.5362 -21.0986 -21.0986 -20.4845 -20.4845 -20.3684 -20.3684 -12.4957 -12.4957 -9.3862 -9.3862 -9.2857 -9.2857 -1.8155 -1.8155 -0.6604 -0.6604 -0.0087 -0.0087 0.8979 0.8979 1.5369 1.5369 2.2139 2.2139 3.0122 3.0122 4.2015 4.2015 4.7428 4.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0707 0.0303 ( 3624 PWs) bands (ev): -48.5362 -48.5362 -21.1012 -21.1012 -20.4845 -20.4845 -20.3683 -20.3683 -12.4431 -12.4431 -9.6037 -9.6037 -9.1259 -9.1259 -1.8900 -1.8900 -0.7517 -0.7517 -0.0455 -0.0455 0.9814 0.9814 1.6165 1.6165 2.2910 2.2910 3.1819 3.1819 4.2041 4.2041 4.6010 4.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0707 0.1737 ( 3622 PWs) bands (ev): -48.5362 -48.5362 -21.1055 -21.1055 -20.4846 -20.4846 -20.3684 -20.3684 -12.2907 -12.2907 -9.9190 -9.9190 -9.0562 -9.0562 -1.6354 -1.6354 -0.7441 -0.7441 -0.1490 -0.1490 1.0238 1.0238 1.8446 1.8446 2.2539 2.2539 2.8279 2.8279 4.1522 4.1522 4.7096 4.7096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7530 0.7530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0707-0.4002 ( 3622 PWs) bands (ev): -48.5362 -48.5362 -21.1057 -21.1057 -20.4847 -20.4847 -20.3686 -20.3686 -12.2502 -12.2502 -9.9925 -9.9925 -9.0736 -9.0736 -1.3903 -1.3903 -0.6509 -0.6509 -0.1478 -0.1478 1.0200 1.0200 1.7571 1.7571 2.1655 2.1655 2.5105 2.5105 4.2320 4.2320 4.7729 4.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0707-0.2567 ( 3623 PWs) bands (ev): -48.5362 -48.5362 -21.1014 -21.1014 -20.4846 -20.4846 -20.3686 -20.3686 -12.3884 -12.3884 -9.7179 -9.7179 -9.1520 -9.1520 -1.4857 -1.4857 -0.6086 -0.6086 -0.0800 -0.0800 0.8944 0.8944 1.6084 1.6084 2.1378 2.1378 2.6610 2.6610 4.2701 4.2701 4.7726 4.7726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0734-0.1415 ( 3618 PWs) bands (ev): -48.5361 -48.5361 -21.1038 -21.1038 -20.4815 -20.4815 -20.3696 -20.3696 -12.7544 -12.7544 -9.4695 -9.4695 -8.5584 -8.5584 -1.8417 -1.8417 -0.6771 -0.6771 0.0646 0.0646 0.3291 0.3291 1.2855 1.2855 2.3515 2.3515 2.8119 2.8119 3.6564 3.6564 5.1092 5.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0734 0.0020 ( 3628 PWs) bands (ev): -48.5361 -48.5361 -21.1066 -21.1066 -20.4815 -20.4815 -20.3695 -20.3695 -12.7089 -12.7089 -9.5930 -9.5930 -8.4663 -8.4663 -1.9081 -1.9081 -0.7500 -0.7500 0.0281 0.0281 0.1987 0.1987 1.3989 1.3989 2.4787 2.4787 2.7954 2.7954 3.8477 3.8477 5.1512 5.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0734 0.1454 ( 3631 PWs) bands (ev): -48.5361 -48.5361 -21.1112 -21.1112 -20.4816 -20.4816 -20.3696 -20.3696 -12.5723 -12.5723 -9.9201 -9.9201 -8.3254 -8.3254 -1.8299 -1.8299 -0.8328 -0.8328 0.0479 0.0479 0.2379 0.2379 1.6890 1.6890 2.4050 2.4050 2.6977 2.6977 3.7170 3.7170 5.1607 5.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0734-0.4285 ( 3627 PWs) bands (ev): -48.5361 -48.5361 -21.1114 -21.1114 -20.4817 -20.4817 -20.3697 -20.3697 -12.5335 -12.5335 -10.0130 -10.0130 -8.3148 -8.3148 -1.7407 -1.7407 -0.8294 -0.8294 0.1507 0.1507 0.5167 0.5167 1.5441 1.5441 2.2726 2.2726 2.6608 2.6608 3.4916 3.4916 5.1112 5.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0734-0.2850 ( 3615 PWs) bands (ev): -48.5361 -48.5361 -21.1068 -21.1068 -20.4816 -20.4816 -20.3698 -20.3698 -12.6550 -12.6550 -9.7556 -9.7556 -8.4295 -8.4295 -1.7445 -1.7445 -0.7389 -0.7389 0.3017 0.3017 0.4294 0.4294 1.3136 1.3136 2.1856 2.1856 2.7560 2.7560 3.4912 3.4912 5.0614 5.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2174-0.1698 ( 3614 PWs) bands (ev): -48.5358 -48.5358 -21.1082 -21.1082 -20.4819 -20.4819 -20.3716 -20.3716 -12.7959 -12.7959 -9.4962 -9.4962 -8.2486 -8.2486 -1.9329 -1.9329 -1.0895 -1.0895 -0.1177 -0.1177 0.9622 0.9622 1.4377 1.4377 1.5561 1.5561 2.8114 2.8114 3.4690 3.4690 5.2349 5.2349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2174-0.0264 ( 3625 PWs) bands (ev): -48.5359 -48.5359 -21.1110 -21.1110 -20.4819 -20.4819 -20.3715 -20.3715 -12.7503 -12.7503 -9.6034 -9.6034 -8.1725 -8.1725 -1.9103 -1.9103 -1.2085 -1.2085 -0.2578 -0.2578 0.9554 0.9554 1.4594 1.4594 1.4992 1.4992 2.9609 2.9609 3.6727 3.6727 5.3410 5.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2174 0.1171 ( 3613 PWs) bands (ev): -48.5358 -48.5358 -21.1156 -21.1156 -20.4819 -20.4819 -20.3714 -20.3714 -12.6269 -12.6269 -9.8915 -9.8915 -8.0303 -8.0303 -1.9084 -1.9084 -1.2676 -1.2676 -0.2806 -0.2806 1.0839 1.0839 1.4357 1.4357 1.6263 1.6263 2.8618 2.8618 3.6717 3.6717 5.3779 5.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2174-0.4568 ( 3630 PWs) bands (ev): -48.5359 -48.5359 -21.1158 -21.1158 -20.4821 -20.4821 -20.3716 -20.3716 -12.5973 -12.5973 -9.9685 -9.9685 -8.0110 -8.0110 -1.9301 -1.9301 -1.2597 -1.2597 0.0178 0.0178 1.1984 1.1984 1.4114 1.4114 1.5159 1.5159 2.8523 2.8523 3.3711 3.3711 5.2964 5.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2174-0.3133 ( 3632 PWs) bands (ev): -48.5359 -48.5359 -21.1112 -21.1112 -20.4821 -20.4821 -20.3717 -20.3717 -12.7085 -12.7085 -9.7373 -9.7373 -8.1262 -8.1262 -1.9448 -1.9448 -1.1593 -1.1593 0.1974 0.1974 1.0383 1.0383 1.3211 1.3211 1.5916 1.5916 2.7648 2.7648 3.2997 3.2997 5.2061 5.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7909 0.0283 ( 3623 PWs) bands (ev): -48.5356 -48.5356 -21.1091 -21.1091 -20.4850 -20.4850 -20.3739 -20.3739 -12.6321 -12.6321 -9.4547 -9.4547 -8.5813 -8.5813 -1.8290 -1.8290 -1.1621 -1.1621 0.1807 0.1807 0.3612 0.3612 0.9739 0.9739 2.2410 2.2410 2.9371 2.9371 3.6010 3.6010 5.0466 5.0466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7909 0.1718 ( 3631 PWs) bands (ev): -48.5356 -48.5356 -21.1117 -21.1117 -20.4850 -20.4850 -20.3738 -20.3738 -12.5800 -12.5800 -9.5897 -9.5897 -8.4925 -8.4925 -1.8834 -1.8834 -1.2312 -1.2312 0.1084 0.1084 0.3129 0.3129 1.0689 1.0689 2.3962 2.3962 2.9119 2.9119 3.6820 3.6820 5.1112 5.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7909 0.3153 ( 3635 PWs) bands (ev): -48.5356 -48.5356 -21.1162 -21.1162 -20.4851 -20.4851 -20.3738 -20.3738 -12.4653 -12.4653 -9.8442 -9.8442 -8.3732 -8.3732 -1.8726 -1.8726 -1.3443 -1.3443 0.1096 0.1096 0.1626 0.1626 1.4558 1.4558 2.3934 2.3934 2.8140 2.8140 3.7444 3.7444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7909-0.2587 ( 3636 PWs) bands (ev): -48.5356 -48.5356 -21.1162 -21.1162 -20.4851 -20.4851 -20.3739 -20.3739 -12.4497 -12.4497 -9.8824 -9.8824 -8.3690 -8.3690 -1.8375 -1.8375 -1.3382 -1.3382 0.0871 0.0871 0.3226 0.3226 1.4060 1.4060 2.3538 2.3538 2.8067 2.8067 3.6340 3.6340 5.1334 5.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7909-0.1152 ( 3625 PWs) bands (ev): -48.5356 -48.5356 -21.1119 -21.1119 -20.4851 -20.4851 -20.3739 -20.3739 -12.5578 -12.5578 -9.6559 -9.6559 -8.4784 -8.4784 -1.8190 -1.8190 -1.2272 -1.2272 0.2122 0.2122 0.4421 0.4421 1.0081 1.0081 2.2759 2.2759 2.8966 2.8966 3.5552 3.5552 5.0640 5.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6469 0.0000 ( 3643 PWs) bands (ev): -48.5354 -48.5354 -21.1058 -21.1058 -20.4892 -20.4892 -20.3752 -20.3752 -12.2817 -12.2817 -9.3793 -9.3793 -9.3670 -9.3670 -1.5906 -1.5906 -0.8942 -0.8942 -0.6112 -0.6112 0.7506 0.7506 1.0667 1.0667 2.4308 2.4308 2.9993 2.9993 4.2571 4.2571 4.7202 4.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6469 0.1435 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1083 -21.1083 -20.4892 -20.4892 -20.3751 -20.3751 -12.2171 -12.2171 -9.6010 -9.6010 -9.2308 -9.2308 -1.6458 -1.6458 -0.9212 -0.9212 -0.6680 -0.6680 0.8642 0.8642 1.1614 1.1614 2.5435 2.5435 2.9468 2.9468 4.1926 4.1926 4.7306 4.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6469 0.2870 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1123 -21.1123 -20.4891 -20.4891 -20.3751 -20.3751 -12.1025 -12.1025 -9.8085 -9.8085 -9.1719 -9.1719 -1.6515 -1.6515 -1.0616 -1.0616 -0.7626 -0.7626 0.9323 0.9323 1.5376 1.5376 2.5773 2.5773 2.9427 2.9427 4.1280 4.1280 4.6806 4.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6469-0.2870 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1123 -21.1123 -20.4891 -20.4891 -20.3751 -20.3751 -12.1025 -12.1025 -9.8085 -9.8085 -9.1719 -9.1719 -1.6515 -1.6515 -1.0616 -1.0616 -0.7626 -0.7626 0.9323 0.9323 1.5376 1.5376 2.5773 2.5773 2.9427 2.9427 4.1280 4.1280 4.6806 4.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6469-0.1435 ( 3639 PWs) bands (ev): -48.5354 -48.5354 -21.1083 -21.1083 -20.4892 -20.4892 -20.3751 -20.3751 -12.2171 -12.2171 -9.6010 -9.6010 -9.2308 -9.2308 -1.6458 -1.6458 -0.9212 -0.9212 -0.6680 -0.6680 0.8642 0.8642 1.1614 1.1614 2.5435 2.5435 2.9468 2.9468 4.1926 4.1926 4.7306 4.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5028-0.0283 ( 3647 PWs) bands (ev): -48.5355 -48.5355 -21.1004 -21.1004 -20.4924 -20.4924 -20.3740 -20.3740 -11.7824 -11.7824 -10.2905 -10.2905 -9.2796 -9.2796 -1.5395 -1.5395 -1.2795 -1.2795 -0.3011 -0.3011 1.2511 1.2511 1.4582 1.4582 2.2271 2.2271 3.0939 3.0939 4.4400 4.4400 4.8264 4.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5028 0.1152 ( 3638 PWs) bands (ev): -48.5355 -48.5355 -21.1027 -21.1027 -20.4923 -20.4923 -20.3740 -20.3740 -11.6957 -11.6957 -10.2641 -10.2641 -9.4464 -9.4464 -1.5224 -1.5224 -1.2094 -1.2094 -0.3316 -0.3316 1.3547 1.3547 1.4893 1.4893 2.2105 2.2105 3.0216 3.0216 4.4265 4.4265 4.8029 4.8029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5028 0.2587 ( 3634 PWs) bands (ev): -48.5355 -48.5355 -21.1065 -21.1065 -20.4923 -20.4923 -20.3740 -20.3740 -11.5584 -11.5584 -10.1561 -10.1561 -9.7568 -9.7568 -1.5189 -1.5189 -1.1960 -1.1960 -0.4477 -0.4477 1.6163 1.6163 1.7105 1.7105 2.1659 2.1659 2.9590 2.9590 4.3210 4.3210 4.7155 4.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5028-0.3153 ( 3640 PWs) bands (ev): -48.5355 -48.5355 -21.1065 -21.1065 -20.4923 -20.4923 -20.3740 -20.3740 -11.5720 -11.5720 -10.1538 -10.1538 -9.7339 -9.7339 -1.4175 -1.4175 -1.3883 -1.3883 -0.4637 -0.4637 1.6527 1.6527 1.7817 1.7817 2.1843 2.1843 3.0284 3.0284 4.2513 4.2513 4.6848 4.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5028-0.1718 ( 3632 PWs) bands (ev): -48.5355 -48.5355 -21.1027 -21.1027 -20.4923 -20.4923 -20.3739 -20.3739 -11.7138 -11.7138 -10.2578 -10.2578 -9.4147 -9.4147 -1.6067 -1.6067 -1.2545 -1.2545 -0.3487 -0.3487 1.4152 1.4152 1.5344 1.5344 2.2400 2.2400 3.1571 3.1571 4.3419 4.3419 4.7430 4.7430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3588-0.0566 ( 3644 PWs) bands (ev): -48.5358 -48.5358 -21.0962 -21.0962 -20.4926 -20.4926 -20.3711 -20.3711 -11.4878 -11.4878 -10.7701 -10.7701 -9.2460 -9.2460 -1.7072 -1.7072 -1.4703 -1.4703 0.4935 0.4935 1.4352 1.4352 1.6602 1.6602 2.0067 2.0067 3.3143 3.3143 4.1529 4.1529 4.9799 4.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3588 0.0869 ( 3630 PWs) bands (ev): -48.5358 -48.5358 -21.0985 -21.0985 -20.4925 -20.4925 -20.3711 -20.3711 -11.3715 -11.3715 -10.7645 -10.7645 -9.4321 -9.4321 -1.6407 -1.6407 -1.4076 -1.4076 0.4721 0.4721 1.5835 1.5835 1.6399 1.6399 1.9642 1.9642 3.1428 3.1428 4.1955 4.1955 4.9855 4.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3588 0.2304 ( 3611 PWs) bands (ev): -48.5358 -48.5358 -21.1022 -21.1022 -20.4924 -20.4924 -20.3711 -20.3711 -11.1200 -11.1200 -10.7558 -10.7558 -9.7935 -9.7935 -1.6812 -1.6812 -1.0716 -1.0716 0.3591 0.3591 1.5633 1.5633 1.8104 1.8104 1.9338 1.9338 2.9103 2.9103 4.2298 4.2298 4.9893 4.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9741 0.9741 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3588-0.3436 ( 3615 PWs) bands (ev): -48.5358 -48.5358 -21.1022 -21.1022 -20.4925 -20.4925 -20.3711 -20.3711 -11.1099 -11.1099 -10.7657 -10.7657 -9.7956 -9.7956 -1.5928 -1.5928 -1.1657 -1.1657 0.3363 0.3363 1.5346 1.5346 1.8052 1.8052 2.0771 2.0771 2.8136 2.8136 4.2422 4.2422 4.9947 4.9947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9821 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3588-0.2001 ( 3631 PWs) bands (ev): -48.5358 -48.5358 -21.0985 -21.0985 -20.4926 -20.4926 -20.3711 -20.3711 -11.3631 -11.3631 -10.7729 -10.7729 -9.4347 -9.4347 -1.6426 -1.6426 -1.3598 -1.3598 0.4135 0.4135 1.4875 1.4875 1.6619 1.6619 2.0396 2.0396 3.1660 3.1660 4.1857 4.1857 4.9839 4.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2863 0.1132 ( 3628 PWs) bands (ev): -48.5358 -48.5358 -21.0963 -21.0963 -20.4929 -20.4929 -20.3705 -20.3705 -11.4691 -11.4691 -10.7939 -10.7939 -9.2460 -9.2460 -1.7465 -1.7465 -1.4268 -1.4268 0.7509 0.7509 1.2004 1.2004 1.6434 1.6434 1.9748 1.9748 3.3393 3.3393 4.1396 4.1396 4.9778 4.9778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2863 0.2567 ( 3632 PWs) bands (ev): -48.5358 -48.5358 -21.0987 -21.0987 -20.4929 -20.4929 -20.3705 -20.3705 -11.3472 -11.3472 -10.7936 -10.7936 -9.4332 -9.4332 -1.5766 -1.5766 -1.4746 -1.4746 0.7592 0.7592 1.1976 1.1976 1.6577 1.6577 2.0621 2.0621 3.1165 3.1165 4.1965 4.1965 4.9869 4.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2863 0.4002 ( 3610 PWs) bands (ev): -48.5357 -48.5357 -21.1023 -21.1023 -20.4928 -20.4928 -20.3705 -20.3705 -11.0864 -11.0864 -10.7942 -10.7942 -9.7932 -9.7932 -1.6875 -1.6875 -1.0919 -1.0919 0.6629 0.6629 1.2031 1.2031 1.8436 1.8436 1.9947 1.9947 2.8869 2.8869 4.2324 4.2324 4.9907 4.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7660 0.7660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4303 0.0849 ( 3636 PWs) bands (ev): -48.5358 -48.5358 -21.0985 -21.0985 -20.4913 -20.4913 -20.3714 -20.3714 -11.8851 -11.8851 -10.2234 -10.2234 -9.2849 -9.2849 -1.6640 -1.6640 -1.2658 -1.2658 0.0977 0.0977 1.4186 1.4186 1.5542 1.5542 1.9799 1.9799 3.1322 3.1322 4.3869 4.3869 4.7987 4.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4303 0.2284 ( 3621 PWs) bands (ev): -48.5357 -48.5357 -21.1007 -21.1007 -20.4913 -20.4913 -20.3714 -20.3714 -11.8238 -11.8238 -10.1916 -10.1916 -9.4058 -9.4058 -1.6686 -1.6686 -1.3575 -1.3575 0.0669 0.0669 1.5462 1.5462 1.6937 1.6937 2.0079 2.0079 3.2658 3.2658 4.2152 4.2152 4.7075 4.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4303 0.3719 ( 3623 PWs) bands (ev): -48.5357 -48.5357 -21.1046 -21.1046 -20.4913 -20.4913 -20.3714 -20.3714 -11.6676 -11.6676 -10.0990 -10.0990 -9.7485 -9.7485 -1.5398 -1.5398 -1.2758 -1.2758 -0.0316 -0.0316 1.6984 1.6984 1.8064 1.8064 1.9967 1.9967 2.9661 2.9661 4.2629 4.2629 4.7076 4.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4303-0.2021 ( 3628 PWs) bands (ev): -48.5357 -48.5357 -21.1047 -21.1047 -20.4913 -20.4913 -20.3715 -20.3715 -11.6346 -11.6346 -10.1018 -10.1018 -9.8082 -9.8082 -1.5213 -1.5213 -1.0590 -1.0590 -0.0103 -0.0103 1.5421 1.5421 1.8111 1.8111 1.8535 1.8535 2.8040 2.8040 4.4117 4.4117 4.7901 4.7901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9727 0.9727 0.6120 0.6120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4303-0.0586 ( 3639 PWs) bands (ev): -48.5358 -48.5358 -21.1009 -21.1009 -20.4914 -20.4914 -20.3716 -20.3716 -11.7806 -11.7806 -10.2060 -10.2060 -9.4854 -9.4854 -1.4062 -1.4062 -1.2754 -1.2754 0.0771 0.0771 1.3584 1.3584 1.6554 1.6554 1.9083 1.9083 2.8938 2.8938 4.4659 4.4659 4.8531 4.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5744 0.0566 ( 3637 PWs) bands (ev): -48.5357 -48.5357 -21.1037 -21.1037 -20.4879 -20.4879 -20.3732 -20.3732 -12.3458 -12.3458 -9.3746 -9.3746 -9.3507 -9.3507 -1.6592 -1.6592 -0.6504 -0.6504 -0.6310 -0.6310 0.7975 0.7975 1.2183 1.2183 2.3895 2.3895 2.9661 2.9661 4.2353 4.2353 4.7457 4.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5744 0.2001 ( 3643 PWs) bands (ev): -48.5357 -48.5357 -21.1062 -21.1062 -20.4879 -20.4879 -20.3731 -20.3731 -12.2960 -12.2960 -9.5819 -9.5819 -9.1921 -9.1921 -1.7883 -1.7883 -0.7471 -0.7471 -0.6681 -0.6681 0.9145 0.9145 1.3291 1.3291 2.5152 2.5152 3.0730 3.0730 4.1711 4.1711 4.6926 4.6926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5744 0.3436 ( 3638 PWs) bands (ev): -48.5357 -48.5357 -21.1103 -21.1103 -20.4879 -20.4879 -20.3731 -20.3731 -12.1673 -12.1673 -9.8273 -9.8273 -9.1336 -9.1336 -1.6885 -1.6885 -0.8309 -0.8309 -0.7666 -0.7666 0.9688 0.9688 1.6547 1.6547 2.4809 2.4809 2.9892 2.9892 4.1363 4.1363 4.6578 4.6578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5744-0.2304 ( 3635 PWs) bands (ev): -48.5357 -48.5357 -21.1104 -21.1104 -20.4879 -20.4879 -20.3731 -20.3731 -12.1394 -12.1394 -9.8762 -9.8762 -9.1480 -9.1480 -1.5434 -1.5434 -0.8058 -0.8058 -0.7094 -0.7094 0.9670 0.9670 1.5857 1.5857 2.4593 2.4593 2.7415 2.7415 4.1580 4.1580 4.7373 4.7373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5744-0.0869 ( 3626 PWs) bands (ev): -48.5356 -48.5356 -21.1063 -21.1063 -20.4879 -20.4879 -20.3732 -20.3732 -12.2573 -12.2573 -9.6547 -9.6547 -9.2173 -9.2173 -1.5119 -1.5119 -0.6869 -0.6869 -0.6366 -0.6366 0.8531 0.8531 1.2817 1.2817 2.3832 2.3832 2.8001 2.8001 4.2494 4.2494 4.7402 4.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7184 0.0283 ( 3623 PWs) bands (ev): -48.5356 -48.5356 -21.1091 -21.1091 -20.4850 -20.4850 -20.3739 -20.3739 -12.6321 -12.6321 -9.4547 -9.4547 -8.5813 -8.5813 -1.8290 -1.8290 -1.1621 -1.1621 0.1807 0.1807 0.3612 0.3612 0.9739 0.9739 2.2410 2.2410 2.9371 2.9371 3.6010 3.6010 5.0466 5.0466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7184 0.1718 ( 3631 PWs) bands (ev): -48.5356 -48.5356 -21.1117 -21.1117 -20.4850 -20.4850 -20.3738 -20.3738 -12.5800 -12.5800 -9.5897 -9.5897 -8.4925 -8.4925 -1.8834 -1.8834 -1.2312 -1.2312 0.1084 0.1084 0.3129 0.3129 1.0689 1.0689 2.3962 2.3962 2.9119 2.9119 3.6820 3.6820 5.1112 5.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7184 0.3153 ( 3635 PWs) bands (ev): -48.5356 -48.5356 -21.1162 -21.1162 -20.4851 -20.4851 -20.3738 -20.3738 -12.4653 -12.4653 -9.8442 -9.8442 -8.3732 -8.3732 -1.8726 -1.8726 -1.3443 -1.3443 0.1096 0.1096 0.1626 0.1626 1.4558 1.4558 2.3934 2.3934 2.8140 2.8140 3.7444 3.7444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7184-0.2587 ( 3636 PWs) bands (ev): -48.5356 -48.5356 -21.1162 -21.1162 -20.4851 -20.4851 -20.3739 -20.3739 -12.4497 -12.4497 -9.8824 -9.8824 -8.3690 -8.3690 -1.8375 -1.8375 -1.3382 -1.3382 0.0871 0.0871 0.3226 0.3226 1.4060 1.4060 2.3538 2.3538 2.8067 2.8067 3.6340 3.6340 5.1334 5.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7184-0.1152 ( 3625 PWs) bands (ev): -48.5356 -48.5356 -21.1119 -21.1119 -20.4851 -20.4851 -20.3739 -20.3739 -12.5578 -12.5578 -9.6559 -9.6559 -8.4784 -8.4784 -1.8190 -1.8190 -1.2272 -1.2272 0.2122 0.2122 0.4421 0.4421 1.0081 1.0081 2.2759 2.2759 2.8966 2.8966 3.5552 3.5552 5.0640 5.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2899 0.2264 ( 3598 PWs) bands (ev): -48.5355 -48.5355 -21.1113 -21.1113 -20.4839 -20.4839 -20.3738 -20.3738 -12.7280 -12.7280 -9.4866 -9.4866 -8.2531 -8.2531 -1.9767 -1.9767 -1.3422 -1.3422 -0.0011 -0.0011 0.8768 0.8768 1.3605 1.3605 1.5537 1.5537 2.7729 2.7729 3.4615 3.4615 5.1930 5.1930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2899 0.3699 ( 3633 PWs) bands (ev): -48.5355 -48.5355 -21.1142 -21.1142 -20.4840 -20.4840 -20.3739 -20.3739 -12.6667 -12.6667 -9.6404 -9.6404 -8.1634 -8.1634 -1.9668 -1.9668 -1.4435 -1.4435 0.0160 0.0160 0.9104 0.9104 1.3367 1.3367 1.5030 1.5030 2.9356 2.9356 3.4550 3.4550 5.2529 5.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2899 0.5134 ( 3616 PWs) bands (ev): -48.5355 -48.5355 -21.1187 -21.1187 -20.4840 -20.4840 -20.3738 -20.3738 -12.5589 -12.5589 -9.8699 -9.8699 -8.0461 -8.0461 -1.9503 -1.9503 -1.5404 -1.5404 -0.1902 -0.1902 1.1707 1.1707 1.3930 1.3930 1.4240 1.4240 2.9067 2.9067 3.6060 3.6060 5.3475 5.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8597 ev ! total energy = -157.67939744 Ry Harris-Foulkes estimate = -157.67939744 Ry estimated scf accuracy < 8.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -98.25778708 Ry hartree contribution = 57.62484109 Ry xc contribution = -30.84809448 Ry ewald contribution = -86.19818283 Ry smearing contrib. (-TS) = -0.00017413 Ry convergence has been achieved in 13 iterations Writing output data file NaN3.save init_run : 2.18s CPU 2.31s WALL ( 1 calls) electrons : 73.71s CPU 75.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 62.26s CPU 63.99s WALL ( 13 calls) sum_band : 11.28s CPU 11.59s WALL ( 13 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.02s CPU 0.03s WALL ( 14 calls) newd : 0.06s CPU 0.07s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 4374 calls) cegterg : 60.35s CPU 61.52s WALL ( 2106 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.58s WALL ( 2106 calls) addusdens : 0.06s CPU 0.05s WALL ( 13 calls) Called by *egterg: h_psi : 44.72s CPU 45.90s WALL ( 5516 calls) s_psi : 0.88s CPU 0.86s WALL ( 5516 calls) g_psi : 0.15s CPU 0.10s WALL ( 3248 calls) cdiaghg : 11.81s CPU 11.99s WALL ( 5354 calls) cegterg:over : 1.34s CPU 1.35s WALL ( 3248 calls) cegterg:upda : 1.06s CPU 1.04s WALL ( 3248 calls) cegterg:last : 0.74s CPU 0.67s WALL ( 2106 calls) cdiaghg:chol : 0.62s CPU 0.68s WALL ( 5354 calls) cdiaghg:inve : 0.16s CPU 0.14s WALL ( 5354 calls) cdiaghg:para : 0.87s CPU 0.80s WALL ( 10708 calls) Called by h_psi: h_psi:vloc : 42.41s CPU 43.41s WALL ( 5516 calls) h_psi:vnl : 2.24s CPU 2.44s WALL ( 5516 calls) add_vuspsi : 0.92s CPU 1.03s WALL ( 5516 calls) General routines calbec : 1.86s CPU 1.97s WALL ( 7622 calls) fft : 0.06s CPU 0.07s WALL ( 418 calls) ffts : 0.04s CPU 0.01s WALL ( 108 calls) fftw : 49.06s CPU 50.28s WALL ( 736248 calls) interpolate : 0.06s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 18.92s CPU 19.98s WALL ( 736774 calls) PWSCF : 1m20.65s CPU 1m26.30s WALL This run was terminated on: 20:55:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=