Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:29 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 56 39 12 1221 707 129 Max 57 40 13 1223 721 132 Sum 2051 1435 457 44019 25787 4691 bravais-lattice index = 14 lattice parameter (alat) = 9.8844 a.u. unit-cell volume = 611.0010 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 9.884359 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.725581 celldm(5)= -0.259831 celldm(6)= -0.014588 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.014588 0.999894 0.000000 ) a(3) = ( -0.259831 -0.729449 0.632765 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.014590 0.427446 ) b(2) = ( 0.000000 1.000106 1.152918 ) b(3) = ( 0.000000 0.000000 1.580365 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Sr 10.00 87.62000 Sr( 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= 123 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2257664), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4515328), wk = 0.0081633 k( 4) = ( 0.0000000 0.0000000 0.6772992), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428723 0.1647026), wk = 0.0081633 k( 6) = ( 0.0000000 0.1428723 0.3904690), wk = 0.0081633 k( 7) = ( 0.0000000 0.1428723 0.6162354), wk = 0.0081633 k( 8) = ( 0.0000000 0.1428723 0.8420018), wk = 0.0081633 k( 9) = ( 0.0000000 0.1428723 -0.5125966), wk = 0.0081633 k( 10) = ( 0.0000000 0.1428723 -0.2868302), wk = 0.0081633 k( 11) = ( 0.0000000 0.1428723 -0.0610638), wk = 0.0081633 k( 12) = ( 0.0000000 0.2857447 0.3294052), wk = 0.0081633 k( 13) = ( 0.0000000 0.2857447 0.5551716), wk = 0.0081633 k( 14) = ( 0.0000000 0.2857447 0.7809380), wk = 0.0081633 k( 15) = ( 0.0000000 0.2857447 1.0067044), wk = 0.0081633 k( 16) = ( 0.0000000 0.2857447 -0.3478939), wk = 0.0081633 k( 17) = ( 0.0000000 0.2857447 -0.1221275), wk = 0.0081633 k( 18) = ( 0.0000000 0.2857447 0.1036389), wk = 0.0081633 k( 19) = ( 0.0000000 0.4286170 0.4941079), wk = 0.0081633 k( 20) = ( 0.0000000 0.4286170 0.7198743), wk = 0.0081633 k( 21) = ( 0.0000000 0.4286170 0.9456407), wk = 0.0081633 k( 22) = ( 0.0000000 0.4286170 1.1714071), wk = 0.0081633 k( 23) = ( 0.0000000 0.4286170 -0.1831913), wk = 0.0081633 k( 24) = ( 0.0000000 0.4286170 0.0425751), wk = 0.0081633 k( 25) = ( 0.0000000 0.4286170 0.2683415), wk = 0.0081633 k( 26) = ( 0.2000000 0.0029180 0.0854893), wk = 0.0081633 k( 27) = ( 0.2000000 0.0029180 0.3112557), wk = 0.0081633 k( 28) = ( 0.2000000 0.0029180 0.5370221), wk = 0.0081633 k( 29) = ( 0.2000000 0.0029180 0.7627884), wk = 0.0081633 k( 30) = ( 0.2000000 0.0029180 -0.5918099), wk = 0.0081633 k( 31) = ( 0.2000000 0.0029180 -0.3660435), wk = 0.0081633 k( 32) = ( 0.2000000 0.0029180 -0.1402771), wk = 0.0081633 k( 33) = ( 0.2000000 0.1457903 0.2501919), wk = 0.0081633 k( 34) = ( 0.2000000 0.1457903 0.4759583), wk = 0.0081633 k( 35) = ( 0.2000000 0.1457903 0.7017247), wk = 0.0081633 k( 36) = ( 0.2000000 0.1457903 0.9274911), wk = 0.0081633 k( 37) = ( 0.2000000 0.1457903 -0.4271073), wk = 0.0081633 k( 38) = ( 0.2000000 0.1457903 -0.2013409), wk = 0.0081633 k( 39) = ( 0.2000000 0.1457903 0.0244255), wk = 0.0081633 k( 40) = ( 0.2000000 0.2886626 0.4148945), wk = 0.0081633 k( 41) = ( 0.2000000 0.2886626 0.6406609), wk = 0.0081633 k( 42) = ( 0.2000000 0.2886626 0.8664273), wk = 0.0081633 k( 43) = ( 0.2000000 0.2886626 1.0921937), wk = 0.0081633 k( 44) = ( 0.2000000 0.2886626 -0.2624047), wk = 0.0081633 k( 45) = ( 0.2000000 0.2886626 -0.0366383), wk = 0.0081633 k( 46) = ( 0.2000000 0.2886626 0.1891281), wk = 0.0081633 k( 47) = ( 0.2000000 0.4315350 0.5795971), wk = 0.0081633 k( 48) = ( 0.2000000 0.4315350 0.8053635), wk = 0.0081633 k( 49) = ( 0.2000000 0.4315350 1.0311299), wk = 0.0081633 k( 50) = ( 0.2000000 0.4315350 1.2568963), wk = 0.0081633 k( 51) = ( 0.2000000 0.4315350 -0.0977020), wk = 0.0081633 k( 52) = ( 0.2000000 0.4315350 0.1280644), wk = 0.0081633 k( 53) = ( 0.2000000 0.4315350 0.3538308), wk = 0.0081633 k( 54) = ( 0.2000000 -0.4256991 -0.4086186), wk = 0.0081633 k( 55) = ( 0.2000000 -0.4256991 -0.1828522), wk = 0.0081633 k( 56) = ( 0.2000000 -0.4256991 0.0429142), wk = 0.0081633 k( 57) = ( 0.2000000 -0.4256991 0.2686806), wk = 0.0081633 k( 58) = ( 0.2000000 -0.4256991 -1.0859178), wk = 0.0081633 k( 59) = ( 0.2000000 -0.4256991 -0.8601514), wk = 0.0081633 k( 60) = ( 0.2000000 -0.4256991 -0.6343850), wk = 0.0081633 k( 61) = ( 0.2000000 -0.2828267 -0.2439160), wk = 0.0081633 k( 62) = ( 0.2000000 -0.2828267 -0.0181496), wk = 0.0081633 k( 63) = ( 0.2000000 -0.2828267 0.2076168), wk = 0.0081633 k( 64) = ( 0.2000000 -0.2828267 0.4333832), wk = 0.0081633 k( 65) = ( 0.2000000 -0.2828267 -0.9212152), wk = 0.0081633 k( 66) = ( 0.2000000 -0.2828267 -0.6954488), wk = 0.0081633 k( 67) = ( 0.2000000 -0.2828267 -0.4696824), wk = 0.0081633 k( 68) = ( 0.2000000 -0.1399544 -0.0792134), wk = 0.0081633 k( 69) = ( 0.2000000 -0.1399544 0.1465530), wk = 0.0081633 k( 70) = ( 0.2000000 -0.1399544 0.3723194), wk = 0.0081633 k( 71) = ( 0.2000000 -0.1399544 0.5980858), wk = 0.0081633 k( 72) = ( 0.2000000 -0.1399544 -0.7565125), wk = 0.0081633 k( 73) = ( 0.2000000 -0.1399544 -0.5307461), wk = 0.0081633 k( 74) = ( 0.2000000 -0.1399544 -0.3049797), wk = 0.0081633 k( 75) = ( 0.4000000 0.0058359 0.1709785), wk = 0.0081633 k( 76) = ( 0.4000000 0.0058359 0.3967449), wk = 0.0081633 k( 77) = ( 0.4000000 0.0058359 0.6225113), wk = 0.0081633 k( 78) = ( 0.4000000 0.0058359 0.8482777), wk = 0.0081633 k( 79) = ( 0.4000000 0.0058359 -0.5063206), wk = 0.0081633 k( 80) = ( 0.4000000 0.0058359 -0.2805542), wk = 0.0081633 k( 81) = ( 0.4000000 0.0058359 -0.0547878), wk = 0.0081633 k( 82) = ( 0.4000000 0.1487083 0.3356812), wk = 0.0081633 k( 83) = ( 0.4000000 0.1487083 0.5614476), wk = 0.0081633 k( 84) = ( 0.4000000 0.1487083 0.7872140), wk = 0.0081633 k( 85) = ( 0.4000000 0.1487083 1.0129803), wk = 0.0081633 k( 86) = ( 0.4000000 0.1487083 -0.3416180), wk = 0.0081633 k( 87) = ( 0.4000000 0.1487083 -0.1158516), wk = 0.0081633 k( 88) = ( 0.4000000 0.1487083 0.1099148), wk = 0.0081633 k( 89) = ( 0.4000000 0.2915806 0.5003838), wk = 0.0081633 k( 90) = ( 0.4000000 0.2915806 0.7261502), wk = 0.0081633 k( 91) = ( 0.4000000 0.2915806 0.9519166), wk = 0.0081633 k( 92) = ( 0.4000000 0.2915806 1.1776830), wk = 0.0081633 k( 93) = ( 0.4000000 0.2915806 -0.1769154), wk = 0.0081633 k( 94) = ( 0.4000000 0.2915806 0.0488510), wk = 0.0081633 k( 95) = ( 0.4000000 0.2915806 0.2746174), wk = 0.0081633 k( 96) = ( 0.4000000 0.4344529 0.6650864), wk = 0.0081633 k( 97) = ( 0.4000000 0.4344529 0.8908528), wk = 0.0081633 k( 98) = ( 0.4000000 0.4344529 1.1166192), wk = 0.0081633 k( 99) = ( 0.4000000 0.4344529 1.3423856), wk = 0.0081633 k( 100) = ( 0.4000000 0.4344529 -0.0122128), wk = 0.0081633 k( 101) = ( 0.4000000 0.4344529 0.2135536), wk = 0.0081633 k( 102) = ( 0.4000000 0.4344529 0.4393200), wk = 0.0081633 k( 103) = ( 0.4000000 -0.4227811 -0.3231293), wk = 0.0081633 k( 104) = ( 0.4000000 -0.4227811 -0.0973629), wk = 0.0081633 k( 105) = ( 0.4000000 -0.4227811 0.1284035), wk = 0.0081633 k( 106) = ( 0.4000000 -0.4227811 0.3541698), wk = 0.0081633 k( 107) = ( 0.4000000 -0.4227811 -1.0004285), wk = 0.0081633 k( 108) = ( 0.4000000 -0.4227811 -0.7746621), wk = 0.0081633 k( 109) = ( 0.4000000 -0.4227811 -0.5488957), wk = 0.0081633 k( 110) = ( 0.4000000 -0.2799088 -0.1584267), wk = 0.0081633 k( 111) = ( 0.4000000 -0.2799088 0.0673397), wk = 0.0081633 k( 112) = ( 0.4000000 -0.2799088 0.2931061), wk = 0.0081633 k( 113) = ( 0.4000000 -0.2799088 0.5188725), wk = 0.0081633 k( 114) = ( 0.4000000 -0.2799088 -0.8357259), wk = 0.0081633 k( 115) = ( 0.4000000 -0.2799088 -0.6099595), wk = 0.0081633 k( 116) = ( 0.4000000 -0.2799088 -0.3841931), wk = 0.0081633 k( 117) = ( 0.4000000 -0.1370364 0.0062759), wk = 0.0081633 k( 118) = ( 0.4000000 -0.1370364 0.2320423), wk = 0.0081633 k( 119) = ( 0.4000000 -0.1370364 0.4578087), wk = 0.0081633 k( 120) = ( 0.4000000 -0.1370364 0.6835751), wk = 0.0081633 k( 121) = ( 0.4000000 -0.1370364 -0.6710233), wk = 0.0081633 k( 122) = ( 0.4000000 -0.1370364 -0.4452569), wk = 0.0081633 k( 123) = ( 0.4000000 -0.1370364 -0.2194905), wk = 0.0081633 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0081633 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0081633 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0081633 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0081633 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0081633 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0081633 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0081633 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0081633 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0081633 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0081633 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0081633 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0081633 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0081633 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0081633 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0081633 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0081633 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0081633 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0081633 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0081633 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0081633 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0081633 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0081633 k( 26) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0081633 k( 27) = ( 0.2000000 -0.0000000 0.1428571), wk = 0.0081633 k( 28) = ( 0.2000000 -0.0000000 0.2857143), wk = 0.0081633 k( 29) = ( 0.2000000 -0.0000000 0.4285714), wk = 0.0081633 k( 30) = ( 0.2000000 -0.0000000 -0.4285714), wk = 0.0081633 k( 31) = ( 0.2000000 -0.0000000 -0.2857143), wk = 0.0081633 k( 32) = ( 0.2000000 -0.0000000 -0.1428571), wk = 0.0081633 k( 33) = ( 0.2000000 0.1428571 -0.0000000), wk = 0.0081633 k( 34) = ( 0.2000000 0.1428571 0.1428571), wk = 0.0081633 k( 35) = ( 0.2000000 0.1428571 0.2857143), wk = 0.0081633 k( 36) = ( 0.2000000 0.1428571 0.4285714), wk = 0.0081633 k( 37) = ( 0.2000000 0.1428571 -0.4285714), wk = 0.0081633 k( 38) = ( 0.2000000 0.1428571 -0.2857143), wk = 0.0081633 k( 39) = ( 0.2000000 0.1428571 -0.1428571), wk = 0.0081633 k( 40) = ( 0.2000000 0.2857143 -0.0000000), wk = 0.0081633 k( 41) = ( 0.2000000 0.2857143 0.1428571), wk = 0.0081633 k( 42) = ( 0.2000000 0.2857143 0.2857143), wk = 0.0081633 k( 43) = ( 0.2000000 0.2857143 0.4285714), wk = 0.0081633 k( 44) = ( 0.2000000 0.2857143 -0.4285714), wk = 0.0081633 k( 45) = ( 0.2000000 0.2857143 -0.2857143), wk = 0.0081633 k( 46) = ( 0.2000000 0.2857143 -0.1428571), wk = 0.0081633 k( 47) = ( 0.2000000 0.4285714 -0.0000000), wk = 0.0081633 k( 48) = ( 0.2000000 0.4285714 0.1428571), wk = 0.0081633 k( 49) = ( 0.2000000 0.4285714 0.2857143), wk = 0.0081633 k( 50) = ( 0.2000000 0.4285714 0.4285714), wk = 0.0081633 k( 51) = ( 0.2000000 0.4285714 -0.4285714), wk = 0.0081633 k( 52) = ( 0.2000000 0.4285714 -0.2857143), wk = 0.0081633 k( 53) = ( 0.2000000 0.4285714 -0.1428571), wk = 0.0081633 k( 54) = ( 0.2000000 -0.4285714 0.0000000), wk = 0.0081633 k( 55) = ( 0.2000000 -0.4285714 0.1428571), wk = 0.0081633 k( 56) = ( 0.2000000 -0.4285714 0.2857143), wk = 0.0081633 k( 57) = ( 0.2000000 -0.4285714 0.4285714), wk = 0.0081633 k( 58) = ( 0.2000000 -0.4285714 -0.4285714), wk = 0.0081633 k( 59) = ( 0.2000000 -0.4285714 -0.2857143), wk = 0.0081633 k( 60) = ( 0.2000000 -0.4285714 -0.1428571), wk = 0.0081633 k( 61) = ( 0.2000000 -0.2857143 0.0000000), wk = 0.0081633 k( 62) = ( 0.2000000 -0.2857143 0.1428571), wk = 0.0081633 k( 63) = ( 0.2000000 -0.2857143 0.2857143), wk = 0.0081633 k( 64) = ( 0.2000000 -0.2857143 0.4285714), wk = 0.0081633 k( 65) = ( 0.2000000 -0.2857143 -0.4285714), wk = 0.0081633 k( 66) = ( 0.2000000 -0.2857143 -0.2857143), wk = 0.0081633 k( 67) = ( 0.2000000 -0.2857143 -0.1428571), wk = 0.0081633 k( 68) = ( 0.2000000 -0.1428571 0.0000000), wk = 0.0081633 k( 69) = ( 0.2000000 -0.1428571 0.1428571), wk = 0.0081633 k( 70) = ( 0.2000000 -0.1428571 0.2857143), wk = 0.0081633 k( 71) = ( 0.2000000 -0.1428571 0.4285714), wk = 0.0081633 k( 72) = ( 0.2000000 -0.1428571 -0.4285714), wk = 0.0081633 k( 73) = ( 0.2000000 -0.1428571 -0.2857143), wk = 0.0081633 k( 74) = ( 0.2000000 -0.1428571 -0.1428571), wk = 0.0081633 k( 75) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0081633 k( 76) = ( 0.4000000 -0.0000000 0.1428571), wk = 0.0081633 k( 77) = ( 0.4000000 -0.0000000 0.2857143), wk = 0.0081633 k( 78) = ( 0.4000000 -0.0000000 0.4285714), wk = 0.0081633 k( 79) = ( 0.4000000 -0.0000000 -0.4285714), wk = 0.0081633 k( 80) = ( 0.4000000 -0.0000000 -0.2857143), wk = 0.0081633 k( 81) = ( 0.4000000 -0.0000000 -0.1428571), wk = 0.0081633 k( 82) = ( 0.4000000 0.1428571 -0.0000000), wk = 0.0081633 k( 83) = ( 0.4000000 0.1428571 0.1428571), wk = 0.0081633 k( 84) = ( 0.4000000 0.1428571 0.2857143), wk = 0.0081633 k( 85) = ( 0.4000000 0.1428571 0.4285714), wk = 0.0081633 k( 86) = ( 0.4000000 0.1428571 -0.4285714), wk = 0.0081633 k( 87) = ( 0.4000000 0.1428571 -0.2857143), wk = 0.0081633 k( 88) = ( 0.4000000 0.1428571 -0.1428571), wk = 0.0081633 k( 89) = ( 0.4000000 0.2857143 -0.0000000), wk = 0.0081633 k( 90) = ( 0.4000000 0.2857143 0.1428571), wk = 0.0081633 k( 91) = ( 0.4000000 0.2857143 0.2857143), wk = 0.0081633 k( 92) = ( 0.4000000 0.2857143 0.4285714), wk = 0.0081633 k( 93) = ( 0.4000000 0.2857143 -0.4285714), wk = 0.0081633 k( 94) = ( 0.4000000 0.2857143 -0.2857143), wk = 0.0081633 k( 95) = ( 0.4000000 0.2857143 -0.1428571), wk = 0.0081633 k( 96) = ( 0.4000000 0.4285714 -0.0000000), wk = 0.0081633 k( 97) = ( 0.4000000 0.4285714 0.1428571), wk = 0.0081633 k( 98) = ( 0.4000000 0.4285714 0.2857143), wk = 0.0081633 k( 99) = ( 0.4000000 0.4285714 0.4285714), wk = 0.0081633 k( 100) = ( 0.4000000 0.4285714 -0.4285714), wk = 0.0081633 k( 101) = ( 0.4000000 0.4285714 -0.2857143), wk = 0.0081633 k( 102) = ( 0.4000000 0.4285714 -0.1428571), wk = 0.0081633 k( 103) = ( 0.4000000 -0.4285714 0.0000000), wk = 0.0081633 k( 104) = ( 0.4000000 -0.4285714 0.1428571), wk = 0.0081633 k( 105) = ( 0.4000000 -0.4285714 0.2857143), wk = 0.0081633 k( 106) = ( 0.4000000 -0.4285714 0.4285714), wk = 0.0081633 k( 107) = ( 0.4000000 -0.4285714 -0.4285714), wk = 0.0081633 k( 108) = ( 0.4000000 -0.4285714 -0.2857143), wk = 0.0081633 k( 109) = ( 0.4000000 -0.4285714 -0.1428571), wk = 0.0081633 k( 110) = ( 0.4000000 -0.2857143 -0.0000000), wk = 0.0081633 k( 111) = ( 0.4000000 -0.2857143 0.1428571), wk = 0.0081633 k( 112) = ( 0.4000000 -0.2857143 0.2857143), wk = 0.0081633 k( 113) = ( 0.4000000 -0.2857143 0.4285714), wk = 0.0081633 k( 114) = ( 0.4000000 -0.2857143 -0.4285714), wk = 0.0081633 k( 115) = ( 0.4000000 -0.2857143 -0.2857143), wk = 0.0081633 k( 116) = ( 0.4000000 -0.2857143 -0.1428571), wk = 0.0081633 k( 117) = ( 0.4000000 -0.1428571 0.0000000), wk = 0.0081633 k( 118) = ( 0.4000000 -0.1428571 0.1428571), wk = 0.0081633 k( 119) = ( 0.4000000 -0.1428571 0.2857143), wk = 0.0081633 k( 120) = ( 0.4000000 -0.1428571 0.4285714), wk = 0.0081633 k( 121) = ( 0.4000000 -0.1428571 -0.4285714), wk = 0.0081633 k( 122) = ( 0.4000000 -0.1428571 -0.2857143), wk = 0.0081633 k( 123) = ( 0.4000000 -0.1428571 -0.1428571), wk = 0.0081633 Dense grid: 44019 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 25787 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 192, 32) NL pseudopotentials 0.11 Mb ( 96, 76) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1222) G-vector shells 0.01 Mb ( 1158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 192, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 23.98476, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 32.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 16.2 secs total energy = -144.64815330 Ry Harris-Foulkes estimate = -144.78668190 Ry estimated scf accuracy < 0.25545624 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 3.7 total cpu time spent up to now is 24.9 secs total energy = -144.65489524 Ry Harris-Foulkes estimate = -144.79868122 Ry estimated scf accuracy < 0.31288539 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.8 total cpu time spent up to now is 32.4 secs total energy = -144.72800025 Ry Harris-Foulkes estimate = -144.73580601 Ry estimated scf accuracy < 0.02265249 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-05, avg # of iterations = 4.0 total cpu time spent up to now is 40.8 secs total energy = -144.73197785 Ry Harris-Foulkes estimate = -144.73206055 Ry estimated scf accuracy < 0.00050055 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 5.6 total cpu time spent up to now is 52.4 secs total energy = -144.73212539 Ry Harris-Foulkes estimate = -144.73211568 Ry estimated scf accuracy < 0.00002528 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 60.0 secs total energy = -144.73213073 Ry Harris-Foulkes estimate = -144.73212971 Ry estimated scf accuracy < 0.00000178 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-09, avg # of iterations = 2.2 total cpu time spent up to now is 67.4 secs total energy = -144.73213109 Ry Harris-Foulkes estimate = -144.73213108 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-11, avg # of iterations = 3.8 total cpu time spent up to now is 77.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3217 PWs) bands (ev): -31.2378 -31.2378 -29.8568 -29.8568 -14.5892 -14.5892 -13.3544 -13.3544 -13.1352 -13.1352 -11.9174 -11.9174 -11.7058 -11.7058 -10.9347 -10.9347 0.4688 0.4688 3.3640 3.3640 4.9132 4.9132 4.9818 4.9818 7.0079 7.0079 7.5105 7.5105 7.5680 7.5680 8.1292 8.1292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2258 ( 3221 PWs) bands (ev): -31.1730 -31.1730 -29.9286 -29.9286 -14.6333 -14.6333 -13.5948 -13.5948 -12.9835 -12.9835 -11.9825 -11.9825 -11.5332 -11.5332 -10.8984 -10.8984 0.7811 0.7811 3.1211 3.1211 4.9799 4.9799 5.0545 5.0545 6.7987 6.7987 7.3066 7.3066 7.9675 7.9675 8.4204 8.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4515 ( 3215 PWs) bands (ev): -30.9893 -30.9893 -30.1281 -30.1281 -14.6796 -14.6796 -13.9767 -13.9767 -12.7892 -12.7892 -12.1409 -12.1409 -11.1874 -11.1874 -10.8215 -10.8215 1.5702 1.5702 2.7671 2.7671 4.8983 4.8983 5.2958 5.2958 6.5522 6.5522 6.8212 6.8212 8.7935 8.7935 8.8292 8.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6773 ( 3225 PWs) bands (ev): -30.7188 -30.7188 -30.4114 -30.4114 -14.5973 -14.5973 -14.3453 -14.3453 -12.5750 -12.5750 -12.3492 -12.3492 -10.9067 -10.9067 -10.7923 -10.7923 2.3737 2.3737 2.6375 2.6375 4.7149 4.7149 4.9732 4.9732 6.7158 6.7158 6.9726 6.9726 8.3164 8.3164 8.8038 8.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.1647 ( 3216 PWs) bands (ev): -31.1730 -31.1730 -29.9286 -29.9286 -14.6333 -14.6333 -13.5938 -13.5938 -12.9852 -12.9852 -11.9801 -11.9801 -11.5346 -11.5346 -10.8987 -10.8987 0.7595 0.7595 3.1938 3.1938 4.4935 4.4935 5.5959 5.5959 6.6111 6.6111 7.5010 7.5010 7.9741 7.9741 8.3820 8.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.3905 ( 3218 PWs) bands (ev): -30.9910 -30.9910 -30.1262 -30.1262 -14.6765 -14.6765 -13.9787 -13.9787 -12.7757 -12.7757 -12.1541 -12.1541 -11.1850 -11.1850 -10.8256 -10.8256 1.4192 1.4192 2.8740 2.8740 4.7024 4.7024 5.4413 5.4413 6.4881 6.4881 7.1091 7.1091 8.8208 8.8208 8.9100 8.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.6162 ( 3213 PWs) bands (ev): -30.7219 -30.7219 -30.4081 -30.4081 -14.5906 -14.5906 -14.3514 -14.3514 -12.5500 -12.5500 -12.3733 -12.3733 -10.9032 -10.9032 -10.7979 -10.7979 2.2351 2.2351 2.7252 2.7252 4.6429 4.6429 4.8712 4.8712 6.8349 6.8349 7.1516 7.1516 8.4018 8.4018 8.9845 8.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.8420 ( 3233 PWs) bands (ev): -30.7150 -30.7150 -30.4154 -30.4154 -14.6062 -14.6062 -14.3371 -14.3371 -12.6105 -12.6105 -12.3123 -12.3123 -10.9152 -10.9152 -10.7827 -10.7827 2.5401 2.5401 2.5999 2.5999 4.4692 4.4692 4.8971 4.8971 6.9037 6.9037 7.0320 7.0320 8.3580 8.3580 8.8569 8.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.5126 ( 3225 PWs) bands (ev): -30.9856 -30.9856 -30.1323 -30.1323 -14.6868 -14.6868 -13.9708 -13.9708 -12.8234 -12.8234 -12.1036 -12.1036 -11.1963 -11.1963 -10.8121 -10.8121 1.8958 1.8958 2.6505 2.6505 4.4506 4.4506 5.4595 5.4595 6.5692 6.5692 6.8811 6.8811 8.5457 8.5457 8.8712 8.8712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.2868 ( 3226 PWs) bands (ev): -31.1700 -31.1700 -29.9322 -29.9322 -14.6362 -14.6362 -13.5930 -13.5930 -13.0078 -13.0078 -11.9527 -11.9527 -11.5427 -11.5427 -10.8939 -10.8939 1.0729 1.0729 2.9619 2.9619 4.3795 4.3795 5.5689 5.5689 6.7548 6.7548 7.1984 7.1984 7.9977 7.9977 8.4514 8.4514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.0611 ( 3222 PWs) bands (ev): -31.2362 -31.2362 -29.8588 -29.8588 -14.5898 -14.5898 -13.3524 -13.3524 -13.1490 -13.1490 -11.9025 -11.9025 -11.7103 -11.7103 -10.9339 -10.9339 0.6197 0.6197 3.2893 3.2893 4.3593 4.3593 5.5377 5.5377 6.9067 6.9067 7.4075 7.4075 7.5461 7.5461 8.4055 8.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.3294 ( 3215 PWs) bands (ev): -30.9894 -30.9894 -30.1280 -30.1280 -14.6798 -14.6798 -13.9756 -13.9756 -12.7951 -12.7951 -12.1320 -12.1320 -11.1901 -11.1901 -10.8216 -10.8216 1.4840 1.4840 2.9601 2.9601 4.2933 4.2933 5.5152 5.5152 6.5076 6.5076 7.2273 7.2273 8.8190 8.8190 8.9734 8.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.5552 ( 3216 PWs) bands (ev): -30.7220 -30.7220 -30.4080 -30.4080 -14.5907 -14.5907 -14.3513 -14.3513 -12.5644 -12.5644 -12.3568 -12.3568 -10.9046 -10.9046 -10.7974 -10.7974 2.2096 2.2096 2.8186 2.8186 4.3196 4.3196 4.7657 4.7657 6.9087 6.9087 7.3072 7.3072 8.8051 8.8051 9.3727 9.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.7809 ( 3232 PWs) bands (ev): -30.7133 -30.7133 -30.4171 -30.4171 -14.6103 -14.6103 -14.3331 -14.3331 -12.6305 -12.6305 -12.2899 -12.2899 -10.9208 -10.9208 -10.7776 -10.7776 2.5059 2.5059 2.7701 2.7701 4.0909 4.0909 4.7662 4.7662 6.9501 6.9501 7.6360 7.6360 8.2868 8.2868 8.8941 8.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 1.0067 ( 3226 PWs) bands (ev): -30.9826 -30.9826 -30.1357 -30.1357 -14.6928 -14.6928 -13.9652 -13.9652 -12.8514 -12.8514 -12.0714 -12.0714 -11.2057 -11.2057 -10.8044 -10.8044 2.2562 2.2562 2.5278 2.5278 3.9763 3.9763 5.4151 5.4151 6.9533 6.9533 7.1293 7.1293 8.3052 8.3052 8.4752 8.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.3479 ( 3212 PWs) bands (ev): -31.1663 -31.1663 -29.9367 -29.9367 -14.6399 -14.6399 -13.5887 -13.5887 -13.0397 -13.0397 -11.9111 -11.9111 -11.5588 -11.5588 -10.8886 -10.8886 1.5757 1.5757 2.6471 2.6471 3.8691 3.8691 5.9905 5.9905 6.7231 6.7231 7.4033 7.4033 7.9860 7.9860 8.3316 8.3316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.1221 ( 3227 PWs) bands (ev): -31.2325 -31.2325 -29.8634 -29.8634 -14.5911 -14.5911 -13.3443 -13.3443 -13.1836 -13.1836 -11.8644 -11.8644 -11.7249 -11.7249 -10.9322 -10.9322 1.0448 1.0448 3.0004 3.0004 3.8521 3.8521 6.1473 6.1473 6.6778 6.6778 7.4633 7.4633 7.6494 7.6494 8.5119 8.5119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.1036 ( 3220 PWs) bands (ev): -31.1700 -31.1700 -29.9322 -29.9322 -14.6362 -14.6362 -13.5905 -13.5905 -13.0115 -13.0115 -11.9471 -11.9471 -11.5461 -11.5461 -10.8946 -10.8946 1.0113 1.0113 3.1444 3.1444 3.9990 3.9990 6.1706 6.1706 6.3154 6.3154 7.4539 7.4539 7.9824 7.9824 8.5079 8.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4941 ( 3215 PWs) bands (ev): -30.7191 -30.7191 -30.4111 -30.4111 -14.5976 -14.5976 -14.3449 -14.3449 -12.5993 -12.5993 -12.3203 -12.3203 -10.9098 -10.9098 -10.7912 -10.7912 2.3012 2.3012 2.8838 2.8838 3.9970 3.9970 4.7187 4.7187 6.8357 6.8357 7.4286 7.4286 9.3396 9.3396 9.4725 9.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.7199 ( 3238 PWs) bands (ev): -30.7152 -30.7152 -30.4152 -30.4152 -14.6064 -14.6064 -14.3367 -14.3367 -12.6259 -12.6259 -12.2933 -12.2933 -10.9176 -10.9176 -10.7820 -10.7820 2.4292 2.4292 2.8802 2.8802 3.8853 3.8853 4.7053 4.7053 6.8726 6.8726 7.7027 7.7027 8.6400 8.6400 9.1704 9.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.9456 ( 3232 PWs) bands (ev): -30.9826 -30.9826 -30.1357 -30.1357 -14.6928 -14.6928 -13.9645 -13.9645 -12.8542 -12.8542 -12.0669 -12.0669 -11.2073 -11.2073 -10.8045 -10.8045 2.0920 2.0920 2.7764 2.7764 3.7715 3.7715 5.3282 5.3282 7.1553 7.1553 7.6185 7.6185 7.7648 7.7648 8.4509 8.4509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 1.1714 ( 3224 PWs) bands (ev): -31.1646 -31.1646 -29.9387 -29.9387 -14.6415 -14.6415 -13.5856 -13.5856 -13.0552 -13.0552 -11.8893 -11.8893 -11.5689 -11.5689 -10.8864 -10.8864 2.0158 2.0158 2.2915 2.2915 3.6546 3.6546 6.0283 6.0283 7.1221 7.1221 7.5560 7.5560 7.9390 7.9390 8.0257 8.0257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.1832 ( 3227 PWs) bands (ev): -31.2295 -31.2295 -29.8670 -29.8670 -14.5922 -14.5922 -13.3311 -13.3311 -13.2180 -13.2180 -11.8226 -11.8226 -11.7479 -11.7479 -10.9307 -10.9307 1.6648 1.6648 2.4011 2.4011 3.6329 3.6329 6.4106 6.4106 6.8271 6.8271 7.7527 7.7527 7.7835 7.7835 8.4302 8.4302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4731 0.4731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.0426 ( 3213 PWs) bands (ev): -31.1663 -31.1663 -29.9367 -29.9367 -14.6399 -14.6399 -13.5867 -13.5867 -13.0426 -13.0426 -11.9063 -11.9063 -11.5620 -11.5620 -10.8891 -10.8891 1.4830 1.4830 2.8241 2.8241 3.6869 3.6869 6.0727 6.0727 6.8319 6.8319 7.4846 7.4846 7.8989 7.8989 8.3788 8.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.2683 ( 3219 PWs) bands (ev): -30.9857 -30.9857 -30.1323 -30.1323 -14.6870 -14.6870 -13.9693 -13.9693 -12.8301 -12.8301 -12.0932 -12.0932 -11.1998 -11.1998 -10.8123 -10.8123 1.7413 1.7413 2.9664 2.9664 3.9200 3.9200 5.4024 5.4024 6.8375 6.8375 7.2277 7.2277 8.4588 8.4588 8.8350 8.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0029 0.0855 ( 3215 PWs) bands (ev): -31.2348 -31.2348 -29.8605 -29.8605 -14.5903 -14.5903 -13.3501 -13.3501 -13.1612 -13.1612 -11.8892 -11.8892 -11.7148 -11.7148 -10.9333 -10.9333 0.7602 0.7602 3.2092 3.2092 4.1331 4.1331 5.7799 5.7799 6.8170 6.8170 7.3879 7.3879 7.5791 7.5791 8.5190 8.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0029 0.3113 ( 3223 PWs) bands (ev): -31.1684 -31.1684 -29.9341 -29.9341 -14.6378 -14.6378 -13.5914 -13.5914 -13.0211 -13.0211 -11.9358 -11.9358 -11.5489 -11.5489 -10.8917 -10.8917 1.2540 1.2540 2.8624 2.8624 4.1462 4.1462 5.7709 5.7709 6.7072 6.7072 7.2463 7.2463 8.0093 8.0093 8.4255 8.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0029 0.5370 ( 3225 PWs) bands (ev): -30.9841 -30.9841 -30.1340 -30.1340 -14.6897 -14.6897 -13.9682 -13.9682 -12.8368 -12.8368 -12.0885 -12.0885 -11.2005 -11.2005 -10.8084 -10.8084 2.0520 2.0520 2.5970 2.5970 4.2409 4.2409 5.4693 5.4693 6.6659 6.6659 6.9791 6.9791 8.4258 8.4258 8.8074 8.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0029 0.7628 ( 3228 PWs) bands (ev): -30.7139 -30.7139 -30.4165 -30.4165 -14.6088 -14.6088 -14.3347 -14.3347 -12.6212 -12.6212 -12.3006 -12.3006 -10.9184 -10.9184 -10.7796 -10.7796 2.5316 2.5316 2.6671 2.6671 4.3153 4.3153 4.8421 4.8421 6.9440 6.9440 7.2312 7.2312 8.3638 8.3638 8.9092 8.9092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0029-0.5918 ( 3218 PWs) bands (ev): -30.7224 -30.7224 -30.4077 -30.4077 -14.5897 -14.5897 -14.3522 -14.3522 -12.5509 -12.5509 -12.3715 -12.3715 -10.9035 -10.9035 -10.7982 -10.7982 2.2095 2.2095 2.7631 2.7631 4.5310 4.5310 4.8204 4.8204 6.8934 6.8934 7.2276 7.2276 8.5068 8.5068 9.1369 9.1369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0029-0.3660 ( 3216 PWs) bands (ev): -30.9908 -30.9908 -30.1265 -30.1265 -14.6771 -14.6771 -13.9781 -13.9781 -12.7799 -12.7799 -12.1490 -12.1490 -11.1863 -11.1863 -10.8249 -10.8249 1.4190 1.4190 2.9130 2.9130 4.5429 4.5429 5.4956 5.4956 6.4751 6.4751 7.1916 7.1916 8.8621 8.8621 8.9167 8.9167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0029-0.1403 ( 3221 PWs) bands (ev): -31.1721 -31.1721 -29.9297 -29.9297 -14.6342 -14.6342 -13.5927 -13.5927 -12.9935 -12.9935 -11.9697 -11.9697 -11.5382 -11.5382 -10.8974 -10.8974 0.8291 0.8291 3.1940 3.1940 4.2883 4.2883 5.8236 5.8236 6.4916 6.4916 7.4977 7.4977 7.9794 7.9794 8.4345 8.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1458 0.2502 ( 3224 PWs) bands (ev): -31.1685 -31.1685 -29.9341 -29.9341 -14.6377 -14.6377 -13.5889 -13.5889 -13.0248 -13.0248 -11.9300 -11.9300 -11.5525 -11.5525 -10.8923 -10.8923 1.1786 1.1786 3.0599 3.0599 3.8378 3.8378 6.1840 6.1840 6.4450 6.4450 7.4441 7.4441 7.9698 7.9698 8.5021 8.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0668 0.0668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1458 0.4760 ( 3225 PWs) bands (ev): -30.9858 -30.9858 -30.1321 -30.1321 -14.6868 -14.6868 -13.9703 -13.9703 -12.8244 -12.8244 -12.1013 -12.1013 -11.1980 -11.1980 -10.8120 -10.8120 1.8803 1.8803 2.7289 2.7289 4.1236 4.1236 5.5223 5.5223 6.8625 6.8625 7.1123 7.1123 8.2137 8.2137 8.5681 8.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1458 0.7017 ( 3223 PWs) bands (ev): -30.7170 -30.7170 -30.4133 -30.4133 -14.6023 -14.6023 -14.3414 -14.3414 -12.5942 -12.5942 -12.3283 -12.3283 -10.9128 -10.9128 -10.7851 -10.7851 2.4880 2.4880 2.6504 2.6504 4.3853 4.3853 4.8209 4.8209 7.0520 7.0520 7.4653 7.4653 8.0571 8.0571 8.6833 8.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1458 0.9275 ( 3220 PWs) bands (ev): -30.7185 -30.7185 -30.4117 -30.4117 -14.5988 -14.5988 -14.3445 -14.3445 -12.5836 -12.5836 -12.3388 -12.3388 -10.9101 -10.9101 -10.7886 -10.7886 2.4015 2.4015 2.7002 2.7002 4.3865 4.3865 4.8119 4.8119 7.0337 7.0337 7.4274 7.4274 8.1506 8.1506 8.7831 8.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1458-0.4271 ( 3221 PWs) bands (ev): -30.9870 -30.9870 -30.1307 -30.1307 -14.6844 -14.6844 -13.9720 -13.9720 -12.8155 -12.8155 -12.1103 -12.1103 -11.1956 -11.1956 -10.8152 -10.8152 1.7082 1.7082 2.8581 2.8581 4.1418 4.1418 5.5102 5.5102 6.7338 6.7338 7.1580 7.1580 8.4635 8.4635 8.6830 8.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1458-0.2013 ( 3219 PWs) bands (ev): -31.1691 -31.1691 -29.9333 -29.9333 -14.6370 -14.6370 -13.5891 -13.5891 -13.0199 -13.0199 -11.9361 -11.9361 -11.5502 -11.5502 -10.8935 -10.8935 1.0599 1.0599 3.2129 3.2129 3.8278 3.8278 6.0676 6.0676 6.4417 6.4417 7.5743 7.5743 7.9909 7.9909 8.5325 8.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0834 0.0834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1458 0.0244 ( 3221 PWs) bands (ev): -31.2332 -31.2332 -29.8625 -29.8625 -14.5908 -14.5908 -13.3416 -13.3416 -13.1809 -13.1809 -11.8715 -11.8715 -11.7214 -11.7214 -10.9334 -10.9334 0.8495 0.8495 3.3789 3.3789 3.6967 3.6967 6.0147 6.0147 6.6889 6.6889 7.6803 7.6803 7.7464 7.7464 8.4312 8.4312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2887 0.4149 ( 3221 PWs) bands (ev): -30.9842 -30.9842 -30.1339 -30.1339 -14.6898 -14.6898 -13.9669 -13.9669 -12.8423 -12.8423 -12.0798 -12.0798 -11.2035 -11.2035 -10.8085 -10.8085 1.8787 1.8787 2.9210 2.9210 3.8203 3.8203 5.3535 5.3535 7.0312 7.0312 7.2886 7.2886 8.2056 8.2056 8.6805 8.6805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2887 0.6407 ( 3223 PWs) bands (ev): -30.7170 -30.7170 -30.4132 -30.4132 -14.6024 -14.6024 -14.3413 -14.3413 -12.5995 -12.5995 -12.3220 -12.3220 -10.9135 -10.9135 -10.7849 -10.7849 2.4487 2.4487 2.7337 2.7337 4.2033 4.2033 4.7739 4.7739 7.0773 7.0773 7.6722 7.6722 8.2936 8.2936 8.4416 8.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2887 0.8664 ( 3224 PWs) bands (ev): -30.7168 -30.7168 -30.4135 -30.4135 -14.6030 -14.6030 -14.3409 -14.3409 -12.5967 -12.5967 -12.3253 -12.3253 -10.9140 -10.9140 -10.7837 -10.7837 2.5103 2.5103 2.6586 2.6586 4.3095 4.3095 4.7775 4.7775 7.1268 7.1268 7.7178 7.7178 8.1077 8.1077 8.3248 8.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2887 1.0922 ( 3228 PWs) bands (ev): -30.9840 -30.9840 -30.1342 -30.1342 -14.6904 -14.6904 -13.9671 -13.9671 -12.8411 -12.8411 -12.0823 -12.0823 -11.2034 -11.2034 -10.8072 -10.8072 2.0887 2.0887 2.6584 2.6584 3.9103 3.9103 5.4320 5.4320 7.1864 7.1864 7.4372 7.4372 7.8010 7.8010 8.2684 8.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2887-0.2624 ( 3219 PWs) bands (ev): -31.1654 -31.1654 -29.9378 -29.9378 -14.6407 -14.6407 -13.5855 -13.5855 -13.0501 -13.0501 -11.8960 -11.8960 -11.5658 -11.5658 -10.8881 -10.8881 1.5071 1.5071 2.9130 2.9130 3.5842 3.5842 5.8587 5.8587 7.0571 7.0571 7.6078 7.6078 7.8864 7.8864 8.4156 8.4156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2887-0.0366 ( 3221 PWs) bands (ev): -31.2295 -31.2295 -29.8670 -29.8670 -14.5922 -14.5922 -13.3314 -13.3314 -13.2154 -13.2154 -11.8390 -11.8390 -11.7313 -11.7313 -10.9318 -10.9318 1.1987 1.1987 3.2156 3.2156 3.4677 3.4677 5.7019 5.7019 7.2002 7.2002 7.8331 7.8331 7.8948 7.8948 8.4345 8.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2887 0.1891 ( 3217 PWs) bands (ev): -31.1655 -31.1655 -29.9376 -29.9376 -14.6406 -14.6406 -13.5851 -13.5851 -13.0496 -13.0496 -11.8967 -11.8967 -11.5649 -11.5649 -10.8888 -10.8888 1.3458 1.3458 3.2685 3.2685 3.4561 3.4561 5.6586 5.6586 6.9849 6.9849 7.7031 7.7031 7.9939 7.9939 8.6243 8.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4315 0.5796 ( 3229 PWs) bands (ev): -30.7141 -30.7141 -30.4164 -30.4164 -14.6089 -14.6089 -14.3344 -14.3344 -12.6307 -12.6307 -12.2887 -12.2887 -10.9199 -10.9199 -10.7792 -10.7792 2.4660 2.4660 2.8507 2.8507 3.9311 3.9311 4.7179 4.7179 6.9108 6.9108 7.8297 7.8297 8.3396 8.3396 9.0199 9.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4315 0.8054 ( 3219 PWs) bands (ev): -30.7185 -30.7185 -30.4117 -30.4117 -14.5988 -14.5988 -14.3445 -14.3445 -12.5855 -12.5855 -12.3366 -12.3366 -10.9102 -10.9102 -10.7886 -10.7886 2.3936 2.3936 2.7209 2.7209 4.3292 4.3292 4.7975 4.7975 7.0449 7.0449 7.4708 7.4708 8.2086 8.2086 8.7646 8.7646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4315 1.0311 ( 3221 PWs) bands (ev): -30.9840 -30.9840 -30.1342 -30.1342 -14.6903 -14.6903 -13.9674 -13.9674 -12.8398 -12.8398 -12.0844 -12.0844 -11.2027 -11.2027 -10.8072 -10.8072 2.1602 2.1602 2.5538 2.5538 3.9987 3.9987 5.4794 5.4794 7.0889 7.0889 7.1779 7.1779 8.0110 8.0110 8.3567 8.3567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4315 1.2569 ( 3223 PWs) bands (ev): -31.1637 -31.1637 -29.9398 -29.9398 -14.6424 -14.6424 -13.5851 -13.5851 -13.0615 -13.0615 -11.8807 -11.8807 -11.5716 -11.5716 -10.8853 -10.8853 2.0255 2.0255 2.3660 2.3660 3.6129 3.6129 5.8341 5.8341 7.2179 7.2179 7.7803 7.7803 7.8941 7.8941 8.0445 8.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4315-0.0977 ( 3218 PWs) bands (ev): -31.2265 -31.2265 -29.8707 -29.8707 -14.5933 -14.5933 -13.3256 -13.3256 -13.2406 -13.2406 -11.8135 -11.8135 -11.7397 -11.7397 -10.9297 -10.9297 1.7254 1.7254 2.6607 2.6607 3.4689 3.4689 5.6159 5.6159 7.7527 7.7527 7.8933 7.8933 7.9386 7.9386 8.4003 8.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4315 0.1281 ( 3205 PWs) bands (ev): -31.1618 -31.1618 -29.9421 -29.9421 -14.6441 -14.6441 -13.5819 -13.5819 -13.0773 -13.0773 -11.8579 -11.8579 -11.5802 -11.5802 -10.8836 -10.8836 1.7035 1.7035 3.0476 3.0476 3.4044 3.4044 5.3617 5.3617 7.4691 7.4691 7.7860 7.7860 7.9322 7.9322 8.6413 8.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4315 0.3538 ( 3209 PWs) bands (ev): -30.9805 -30.9805 -30.1381 -30.1381 -14.6966 -14.6966 -13.9602 -13.9602 -12.8753 -12.8753 -12.0414 -12.0414 -11.2141 -11.2141 -10.8003 -10.8003 2.0320 2.0320 3.1292 3.1292 3.4739 3.4739 5.1223 5.1223 7.1775 7.1775 7.3934 7.3934 8.1169 8.1169 9.2057 9.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4257-0.4086 ( 3219 PWs) bands (ev): -30.7224 -30.7224 -30.4076 -30.4076 -14.5897 -14.5897 -14.3522 -14.3522 -12.5541 -12.5541 -12.3680 -12.3680 -10.9036 -10.9036 -10.7982 -10.7982 2.2044 2.2044 2.7820 2.7820 4.4637 4.4637 4.7994 4.7994 6.9090 6.9090 7.2587 7.2587 8.5860 8.5860 9.2220 9.2220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4257-0.1829 ( 3226 PWs) bands (ev): -30.9870 -30.9870 -30.1307 -30.1307 -14.6843 -14.6843 -13.9726 -13.9726 -12.8124 -12.8124 -12.1151 -12.1151 -11.1940 -11.1940 -10.8152 -10.8152 1.7720 1.7720 2.7290 2.7290 4.3753 4.3753 5.5552 5.5552 6.5940 6.5940 6.9842 6.9842 8.4409 8.4409 8.7957 8.7957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4257 0.0429 ( 3213 PWs) bands (ev): -31.1654 -31.1654 -29.9378 -29.9378 -14.6407 -14.6407 -13.5889 -13.5889 -13.0453 -13.0453 -11.9041 -11.9041 -11.5603 -11.5603 -10.8873 -10.8873 1.6706 1.6706 2.6006 2.6006 3.8891 3.8891 5.7355 5.7355 6.8829 6.8829 7.4755 7.4755 8.0332 8.0332 8.2850 8.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4257 0.2687 ( 3212 PWs) bands (ev): -31.2265 -31.2265 -29.8707 -29.8707 -14.5934 -14.5934 -13.3399 -13.3399 -13.2259 -13.2259 -11.8245 -11.8245 -11.7300 -11.7300 -10.9287 -10.9287 1.9566 1.9566 2.3725 2.3725 3.5821 3.5821 5.5320 5.5320 7.6405 7.6405 7.8162 7.8162 8.0486 8.0486 8.3149 8.3149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4257-1.0859 ( 3212 PWs) bands (ev): -31.1601 -31.1601 -29.9441 -29.9441 -14.6458 -14.6458 -13.5824 -13.5824 -13.0868 -13.0868 -11.8449 -11.8449 -11.5844 -11.5844 -10.8808 -10.8808 2.1217 2.1217 2.5895 2.5895 3.5025 3.5025 5.3360 5.3360 7.5018 7.5018 7.7071 7.7071 8.0423 8.0423 8.4522 8.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4257-0.8602 ( 3216 PWs) bands (ev): -30.9774 -30.9774 -30.1416 -30.1416 -14.7022 -14.7022 -13.9551 -13.9551 -12.8982 -12.8982 -12.0150 -12.0150 -11.2221 -11.2221 -10.7934 -10.7934 2.2489 2.2489 3.0827 3.0827 3.3939 3.3939 5.0074 5.0074 7.1671 7.1671 7.7760 7.7760 7.9103 7.9103 9.1338 9.1338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4257-0.6344 ( 3232 PWs) bands (ev): -30.7102 -30.7102 -30.4204 -30.4204 -14.6173 -14.6173 -14.3256 -14.3256 -12.6600 -12.6600 -12.2573 -12.2573 -10.9295 -10.9295 -10.7707 -10.7707 2.4796 2.4796 2.9640 2.9640 3.8027 3.8027 4.6128 4.6128 6.8554 6.8554 8.1045 8.1045 8.2810 8.2810 9.4166 9.4166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2828-0.2439 ( 3220 PWs) bands (ev): -30.9907 -30.9907 -30.1265 -30.1265 -14.6770 -14.6770 -13.9786 -13.9786 -12.7772 -12.7772 -12.1531 -12.1531 -11.1851 -11.1851 -10.8249 -10.8249 1.4547 1.4547 2.8320 2.8320 4.8412 4.8412 5.3624 5.3624 6.5124 6.5124 6.9892 6.9892 8.7995 8.7995 8.8844 8.8844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2828-0.0181 ( 3221 PWs) bands (ev): -31.1691 -31.1691 -29.9333 -29.9333 -14.6371 -14.6371 -13.5932 -13.5932 -13.0138 -13.0138 -11.9455 -11.9455 -11.5443 -11.5443 -10.8925 -10.8925 1.1691 1.1691 2.8906 2.8906 4.4611 4.4611 5.3432 5.3432 6.8967 6.8967 7.1864 7.1864 8.0316 8.0316 8.3743 8.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2828 0.2076 ( 3197 PWs) bands (ev): -31.2294 -31.2294 -29.8671 -29.8671 -14.5924 -14.5924 -13.3545 -13.3545 -13.1914 -13.1914 -11.8571 -11.8571 -11.7164 -11.7164 -10.9296 -10.9296 1.3900 1.3900 2.7666 2.7666 3.9941 3.9941 5.2472 5.2472 7.4312 7.4312 7.6442 7.6442 7.7891 7.7891 8.3535 8.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2828 0.4334 ( 3203 PWs) bands (ev): -31.1617 -31.1617 -29.9421 -29.9421 -14.6442 -14.6442 -13.5869 -13.5869 -13.0705 -13.0705 -11.8700 -11.8700 -11.5715 -11.5715 -10.8825 -10.8825 2.0117 2.0117 2.5176 2.5176 3.7890 3.7890 5.2716 5.2716 7.2613 7.2613 7.6259 7.6259 8.0131 8.0131 8.3720 8.3720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2828-0.9212 ( 3230 PWs) bands (ev): -30.9774 -30.9774 -30.1416 -30.1416 -14.7021 -14.7021 -13.9558 -13.9558 -12.8955 -12.8955 -12.0196 -12.0196 -11.2203 -11.2203 -10.7933 -10.7933 2.4116 2.4116 2.7167 2.7167 3.7185 3.7185 5.0593 5.0593 7.0138 7.0138 7.2559 7.2559 8.6493 8.6493 9.0690 9.0690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2828-0.6954 ( 3227 PWs) bands (ev): -30.7084 -30.7084 -30.4223 -30.4223 -14.6211 -14.6211 -14.3216 -14.3216 -12.6693 -12.6693 -12.2477 -12.2477 -10.9339 -10.9339 -10.7666 -10.7666 2.4752 2.4752 2.9657 2.9657 3.8985 3.8985 4.5803 4.5803 6.8980 6.8980 7.9078 7.9078 8.6016 8.6016 9.1543 9.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2828-0.4697 ( 3217 PWs) bands (ev): -30.7254 -30.7254 -30.4045 -30.4045 -14.5827 -14.5827 -14.3580 -14.3580 -12.5177 -12.5177 -12.4040 -12.4040 -10.9009 -10.9009 -10.8039 -10.8039 2.0725 2.0725 2.8165 2.8165 4.6297 4.6297 4.7389 4.7389 6.9472 6.9472 7.1928 7.1928 8.8550 8.8550 9.2986 9.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1400-0.0792 ( 3224 PWs) bands (ev): -31.1721 -31.1721 -29.9297 -29.9297 -14.6342 -14.6342 -13.5944 -13.5944 -12.9908 -12.9908 -11.9737 -11.9737 -11.5358 -11.5358 -10.8970 -10.8970 0.8675 0.8675 3.0691 3.0691 4.7570 4.7570 5.2445 5.2445 6.8069 6.8069 7.2285 7.2285 7.9747 7.9747 8.4482 8.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1400 0.1466 ( 3215 PWs) bands (ev): -31.2331 -31.2331 -29.8625 -29.8625 -14.5910 -14.5910 -13.3564 -13.3564 -13.1652 -13.1652 -11.8836 -11.8836 -11.7120 -11.7120 -10.9316 -10.9316 0.9533 0.9533 3.0109 3.0109 4.4061 4.4061 5.1664 5.1664 7.1994 7.1994 7.4380 7.4380 7.5589 7.5589 8.5042 8.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1400 0.3723 ( 3217 PWs) bands (ev): -31.1655 -31.1655 -29.9377 -29.9377 -14.6406 -14.6406 -13.5910 -13.5910 -13.0413 -13.0413 -11.9103 -11.9103 -11.5558 -11.5558 -10.8873 -10.8873 1.5585 1.5585 2.7007 2.7007 4.1626 4.1626 5.2750 5.2750 7.0821 7.0821 7.3789 7.3789 8.1185 8.1185 8.2089 8.2089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1400 0.5981 ( 3229 PWs) bands (ev): -30.9804 -30.9804 -30.1382 -30.1382 -14.6965 -14.6965 -13.9619 -13.9619 -12.8689 -12.8689 -12.0520 -12.0520 -11.2101 -11.2101 -10.8001 -10.8001 2.3498 2.3498 2.5110 2.5110 4.0868 4.0868 5.2095 5.2095 6.8071 6.8071 6.9631 6.9631 8.8584 8.8584 9.0045 9.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1400-0.7565 ( 3229 PWs) bands (ev): -30.7101 -30.7101 -30.4206 -30.4206 -14.6172 -14.6172 -14.3258 -14.3258 -12.6537 -12.6537 -12.2655 -12.2655 -10.9283 -10.9283 -10.7710 -10.7710 2.4982 2.4982 2.8205 2.8205 4.1362 4.1362 4.6899 4.6899 6.8841 6.8841 7.4448 7.4448 8.7738 8.7738 9.0167 9.0167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1400-0.5307 ( 3216 PWs) bands (ev): -30.7254 -30.7254 -30.4045 -30.4045 -14.5826 -14.5826 -14.3580 -14.3580 -12.5154 -12.5154 -12.4065 -12.4065 -10.9009 -10.9009 -10.8039 -10.8039 2.0744 2.0744 2.8088 2.8088 4.6655 4.6655 4.7427 4.7427 6.9403 6.9403 7.1808 7.1808 8.8029 8.8029 9.2664 9.2665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1400-0.3050 ( 3215 PWs) bands (ev): -30.9924 -30.9924 -30.1246 -30.1246 -14.6738 -14.6738 -13.9809 -13.9809 -12.7617 -12.7617 -12.1690 -12.1690 -11.1820 -11.1820 -10.8291 -10.8291 1.3250 1.3250 2.8933 2.8933 4.9433 4.9433 5.2632 5.2632 6.5072 6.5072 7.1976 7.1976 8.8778 8.8778 8.9014 8.9014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0058 0.1710 ( 3212 PWs) bands (ev): -31.2299 -31.2299 -29.8665 -29.8665 -14.5920 -14.5920 -13.3334 -13.3334 -13.2128 -13.2128 -11.8297 -11.8297 -11.7433 -11.7433 -10.9309 -10.9309 1.5314 1.5314 2.5384 2.5384 3.6536 3.6536 6.4168 6.4168 6.7429 6.7429 7.6944 7.6944 7.7609 7.7609 8.4470 8.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3626 0.3626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0058 0.3967 ( 3225 PWs) bands (ev): -31.1647 -31.1647 -29.9386 -29.9386 -14.6415 -14.6415 -13.5859 -13.5859 -13.0543 -13.0543 -11.8907 -11.8907 -11.5681 -11.5681 -10.8864 -10.8864 2.0105 2.0105 2.2894 2.2894 3.6740 3.6740 6.0337 6.0337 7.0379 7.0379 7.5823 7.5823 7.9271 7.9271 8.0663 8.0663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0058 0.6225 ( 3233 PWs) bands (ev): -30.9823 -30.9823 -30.1360 -30.1360 -14.6934 -14.6934 -13.9641 -13.9641 -12.8561 -12.8561 -12.0651 -12.0651 -11.2078 -11.2078 -10.8037 -10.8037 2.1560 2.1560 2.7160 2.7160 3.7832 3.7832 5.3349 5.3349 7.1610 7.1610 7.5694 7.5694 7.8129 7.8129 8.3920 8.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0058 0.8483 ( 3232 PWs) bands (ev): -30.7146 -30.7146 -30.4159 -30.4159 -14.6077 -14.6077 -14.3355 -14.3355 -12.6288 -12.6288 -12.2904 -12.2904 -10.9190 -10.9190 -10.7803 -10.7803 2.4485 2.4485 2.8684 2.8684 3.9016 3.9016 4.7096 4.7096 6.8915 6.8915 7.7732 7.7732 8.4805 8.4805 9.0923 9.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0058-0.5063 ( 3216 PWs) bands (ev): -30.7198 -30.7198 -30.4103 -30.4103 -14.5958 -14.5958 -14.3466 -14.3466 -12.5924 -12.5924 -12.3275 -12.3275 -10.9087 -10.9087 -10.7927 -10.7927 2.2761 2.2761 2.8748 2.8748 4.0509 4.0509 4.7251 4.7251 6.8461 6.8461 7.3966 7.3966 9.3880 9.3880 9.4186 9.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0058-0.2806 ( 3221 PWs) bands (ev): -30.9864 -30.9864 -30.1314 -30.1314 -14.6855 -14.6855 -13.9706 -13.9706 -12.8232 -12.8232 -12.1008 -12.1008 -11.1979 -11.1979 -10.8142 -10.8142 1.6778 1.6778 2.9773 2.9773 3.9837 3.9837 5.4313 5.4313 6.7432 6.7432 7.2192 7.2192 8.5612 8.5612 8.8994 8.8994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0058-0.0548 ( 3214 PWs) bands (ev): -31.1670 -31.1670 -29.9359 -29.9359 -14.6392 -14.6392 -13.5874 -13.5874 -13.0372 -13.0372 -11.9136 -11.9136 -11.5590 -11.5590 -10.8901 -10.8901 1.3757 1.3757 2.9178 2.9178 3.7233 3.7233 6.1031 6.1031 6.7021 6.7021 7.4648 7.4648 7.9305 7.9305 8.4350 8.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1487 0.3357 ( 3222 PWs) bands (ev): -31.1647 -31.1647 -29.9386 -29.9386 -14.6415 -14.6415 -13.5854 -13.5854 -13.0550 -13.0550 -11.8896 -11.8896 -11.5689 -11.5689 -10.8865 -10.8865 1.9312 1.9312 2.3843 2.3843 3.6414 3.6414 6.0249 6.0249 7.1664 7.1664 7.5233 7.5233 7.8935 7.8935 8.0762 8.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1487 0.5614 ( 3223 PWs) bands (ev): -30.9840 -30.9840 -30.1342 -30.1342 -14.6904 -14.6904 -13.9672 -13.9672 -12.8404 -12.8404 -12.0835 -12.0835 -11.2032 -11.2032 -10.8070 -10.8070 2.1758 2.1758 2.5557 2.5557 3.9435 3.9435 5.4607 5.4607 7.2198 7.2198 7.3871 7.3871 7.7629 7.7629 8.2174 8.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1487 0.7872 ( 3221 PWs) bands (ev): -30.7175 -30.7175 -30.4127 -30.4127 -14.6012 -14.6012 -14.3423 -14.3423 -12.5969 -12.5969 -12.3245 -12.3245 -10.9126 -10.9126 -10.7861 -10.7861 2.4200 2.4200 2.7512 2.7512 4.1958 4.1958 4.7730 4.7730 7.0542 7.0542 7.6088 7.6088 8.3431 8.3431 8.5724 8.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1487 1.0130 ( 3236 PWs) bands (ev): -30.7159 -30.7159 -30.4144 -30.4144 -14.6047 -14.6047 -14.3385 -14.3385 -12.6190 -12.6190 -12.3006 -12.3006 -10.9161 -10.9161 -10.7834 -10.7834 2.4176 2.4176 2.8580 2.8580 3.9379 3.9379 4.7209 4.7209 6.9008 6.9008 7.6666 7.6666 8.6557 8.6557 9.0078 9.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1487-0.3416 ( 3220 PWs) bands (ev): -30.9827 -30.9827 -30.1356 -30.1356 -14.6925 -14.6925 -13.9641 -13.9641 -12.8570 -12.8570 -12.0623 -12.0623 -11.2081 -11.2081 -10.8054 -10.8054 1.8804 1.8804 3.0981 3.0981 3.6260 3.6260 5.2250 5.2250 7.0777 7.0777 7.2110 7.2110 8.3308 8.3308 9.1650 9.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1487-0.1159 ( 3210 PWs) bands (ev): -31.1640 -31.1640 -29.9394 -29.9394 -14.6420 -14.6420 -13.5838 -13.5838 -13.0610 -13.0610 -11.8810 -11.8810 -11.5712 -11.5712 -10.8866 -10.8866 1.5129 1.5129 3.1254 3.1254 3.4376 3.4376 5.5663 5.5663 7.2161 7.2161 7.7308 7.7308 7.9459 7.9459 8.5989 8.5989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1487 0.1099 ( 3216 PWs) bands (ev): -31.2282 -31.2282 -29.8685 -29.8685 -14.5926 -14.5926 -13.3275 -13.3275 -13.2283 -13.2283 -11.8205 -11.8205 -11.7427 -11.7427 -10.9306 -10.9306 1.5483 1.5483 2.7156 2.7156 3.5097 3.5097 5.8819 5.8819 7.3972 7.3972 7.8271 7.8271 7.8679 7.8679 8.4077 8.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2916 0.5004 ( 3227 PWs) bands (ev): -30.9823 -30.9823 -30.1361 -30.1361 -14.6933 -14.6933 -13.9645 -13.9645 -12.8544 -12.8544 -12.0679 -12.0679 -11.2068 -11.2068 -10.8037 -10.8037 2.2742 2.2742 2.5452 2.5452 3.9076 3.9076 5.3907 5.3907 7.0590 7.0590 7.1874 7.1874 8.2704 8.2704 8.3443 8.3443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2916 0.7262 ( 3224 PWs) bands (ev): -30.7175 -30.7175 -30.4128 -30.4128 -14.6011 -14.6011 -14.3424 -14.3424 -12.5900 -12.5900 -12.3328 -12.3328 -10.9116 -10.9116 -10.7864 -10.7864 2.4608 2.4608 2.6553 2.6553 4.4266 4.4266 4.8350 4.8350 7.0202 7.0202 7.3858 7.3858 8.0802 8.0802 8.7529 8.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2916 0.9519 ( 3231 PWs) bands (ev): -30.7141 -30.7141 -30.4163 -30.4163 -14.6087 -14.6087 -14.3349 -14.3349 -12.6236 -12.6236 -12.2972 -12.2972 -10.9192 -10.9192 -10.7790 -10.7790 2.5072 2.5072 2.7454 2.7454 4.1280 4.1280 4.7819 4.7819 6.9821 6.9821 7.6298 7.6298 8.2386 8.2386 8.7806 8.7807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2916 1.1777 ( 3217 PWs) bands (ev): -30.9797 -30.9797 -30.1390 -30.1390 -14.6981 -14.6981 -13.9592 -13.9592 -12.8800 -12.8800 -12.0367 -12.0367 -11.2156 -11.2156 -10.7982 -10.7982 2.1650 2.1650 2.9536 2.9536 3.5554 3.5554 5.1348 5.1348 7.1337 7.1337 7.7515 7.7515 7.7783 7.7783 8.9951 8.9951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2916-0.1769 ( 3207 PWs) bands (ev): -31.1603 -31.1603 -29.9439 -29.9439 -14.6456 -14.6456 -13.5807 -13.5807 -13.0879 -13.0879 -11.8423 -11.8423 -11.5866 -11.5866 -10.8816 -10.8816 1.8234 1.8234 2.9963 2.9963 3.4139 3.4139 5.2351 5.2351 7.5614 7.5614 7.7985 7.7985 7.9657 7.9657 8.6586 8.6587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2916 0.0489 ( 3210 PWs) bands (ev): -31.2246 -31.2246 -29.8731 -29.8731 -14.5941 -14.5941 -13.3205 -13.3205 -13.2565 -13.2565 -11.8102 -11.8102 -11.7320 -11.7320 -10.9289 -10.9289 1.7580 1.7580 2.8075 2.8075 3.4673 3.4673 5.3016 5.3016 7.6136 7.6136 8.0482 8.0482 8.1061 8.1061 8.3676 8.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2916 0.2746 ( 3213 PWs) bands (ev): -31.1617 -31.1617 -29.9421 -29.9421 -14.6442 -14.6442 -13.5832 -13.5832 -13.0760 -13.0760 -11.8604 -11.8604 -11.5789 -11.5789 -10.8830 -10.8830 1.9853 1.9853 2.6115 2.6115 3.5065 3.5065 5.5160 5.5160 7.4798 7.4798 7.7623 7.7623 7.9576 7.9576 8.2983 8.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4345 0.6651 ( 3227 PWs) bands (ev): -30.7144 -30.7144 -30.4160 -30.4160 -14.6076 -14.6076 -14.3358 -14.3358 -12.6163 -12.6163 -12.3061 -12.3061 -10.9169 -10.9169 -10.7810 -10.7810 2.5379 2.5379 2.6318 2.6318 4.3935 4.3935 4.8699 4.8699 6.9295 6.9295 7.1191 7.1191 8.3642 8.3642 8.8882 8.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4345 0.8909 ( 3231 PWs) bands (ev): -30.7158 -30.7158 -30.4146 -30.4146 -14.6045 -14.6045 -14.3388 -14.3388 -12.6038 -12.6038 -12.3193 -12.3193 -10.9137 -10.9137 -10.7842 -10.7842 2.5192 2.5192 2.6038 2.6038 4.4876 4.4876 4.9040 4.9040 6.9039 6.9039 7.0706 7.0706 8.2821 8.2821 8.8448 8.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4345 1.1166 ( 3230 PWs) bands (ev): -30.9796 -30.9796 -30.1391 -30.1391 -14.6980 -14.6980 -13.9601 -13.9601 -12.8766 -12.8766 -12.0423 -12.0423 -11.2134 -11.2134 -10.7981 -10.7981 2.3776 2.3776 2.5861 2.5861 3.8599 3.8599 5.2081 5.2081 6.9523 6.9523 7.1407 7.1407 8.5888 8.5888 8.8373 8.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4345 1.3424 ( 3210 PWs) bands (ev): -31.1586 -31.1586 -29.9459 -29.9459 -14.6472 -14.6472 -13.5810 -13.5810 -13.0974 -13.0974 -11.8287 -11.8287 -11.5912 -11.5912 -10.8789 -10.8789 2.1845 2.1845 2.6414 2.6414 3.4873 3.4873 5.2018 5.2018 7.5252 7.5252 7.6890 7.6890 8.0073 8.0073 8.5683 8.5683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4345-0.0122 ( 3191 PWs) bands (ev): -31.2216 -31.2216 -29.8767 -29.8767 -14.5953 -14.5953 -13.3108 -13.3108 -13.2834 -13.2834 -11.8047 -11.8047 -11.7211 -11.7211 -10.9271 -10.9271 2.0785 2.0785 2.6542 2.6542 3.5300 3.5300 5.0956 5.0956 7.1754 7.1754 8.1693 8.1693 8.2303 8.2303 8.3038 8.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4345 0.2136 ( 3201 PWs) bands (ev): -31.1580 -31.1580 -29.9466 -29.9466 -14.6477 -14.6477 -13.5799 -13.5799 -13.1023 -13.1023 -11.8207 -11.8207 -11.5951 -11.5951 -10.8783 -10.8783 2.1564 2.1564 2.7226 2.7226 3.4700 3.4700 5.1519 5.1519 7.5182 7.5182 7.7650 7.7650 7.9499 7.9499 8.6084 8.6085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4345 0.4393 ( 3226 PWs) bands (ev): -30.9786 -30.9786 -30.1403 -30.1403 -14.7000 -14.7000 -13.9579 -13.9579 -12.8862 -12.8862 -12.0306 -12.0306 -11.2170 -11.2170 -10.7958 -10.7958 2.3629 2.3629 2.7017 2.7017 3.7360 3.7360 5.1341 5.1341 7.0207 7.0207 7.2633 7.2633 8.4617 8.4617 8.9811 8.9811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4228-0.3231 ( 3226 PWs) bands (ev): -30.7196 -30.7196 -30.4106 -30.4106 -14.5956 -14.5956 -14.3469 -14.3469 -12.5680 -12.5680 -12.3562 -12.3562 -10.9054 -10.9054 -10.7939 -10.7939 2.3394 2.3394 2.6534 2.6534 4.7267 4.7267 4.9657 4.9657 6.7182 6.7182 6.9975 6.9975 8.3185 8.3185 8.8209 8.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4228-0.0974 ( 3228 PWs) bands (ev): -30.9826 -30.9826 -30.1357 -30.1357 -14.6923 -14.6923 -13.9660 -13.9660 -12.8491 -12.8491 -12.0752 -12.0752 -11.2034 -11.2034 -10.8053 -10.8053 2.1390 2.1390 2.5647 2.5647 4.3293 4.3293 5.2806 5.2806 6.7054 6.7054 6.8314 6.8314 8.7916 8.7916 8.9225 8.9225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4228 0.1284 ( 3204 PWs) bands (ev): -31.1602 -31.1602 -29.9439 -29.9439 -14.6456 -14.6456 -13.5852 -13.5852 -13.0819 -13.0819 -11.8536 -11.8536 -11.5781 -11.5781 -10.8806 -10.8806 2.1701 2.1701 2.4798 2.4798 3.7027 3.7027 5.1937 5.1937 7.3950 7.3950 7.5656 7.5656 8.0375 8.0375 8.4550 8.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4228 0.3542 ( 3192 PWs) bands (ev): -31.2216 -31.2216 -29.8767 -29.8767 -14.5954 -14.5954 -13.3296 -13.3296 -13.2644 -13.2644 -11.8107 -11.8107 -11.7158 -11.7158 -10.9265 -10.9265 2.3398 2.3398 2.4143 2.4143 3.5009 3.5009 5.1113 5.1113 7.1392 7.1392 8.0405 8.0406 8.2441 8.2441 8.4951 8.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4228-1.0004 ( 3200 PWs) bands (ev): -31.1563 -31.1563 -29.9486 -29.9486 -14.6493 -14.6493 -13.5784 -13.5784 -13.1138 -13.1138 -11.8018 -11.8018 -11.6040 -11.6040 -10.8761 -10.8761 2.3236 2.3236 2.6422 2.6422 3.4954 3.4954 5.0861 5.0861 7.3106 7.3106 7.8428 7.8428 7.8968 7.8968 8.6023 8.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4228-0.7747 ( 3211 PWs) bands (ev): -30.9755 -30.9755 -30.1437 -30.1437 -14.7055 -14.7055 -13.9521 -13.9521 -12.9112 -12.9112 -12.0001 -12.0001 -11.2268 -11.2268 -10.7893 -10.7893 2.3964 2.3964 2.9529 2.9529 3.4753 3.4753 4.9531 4.9531 7.1488 7.1488 7.4943 7.4943 8.5449 8.5449 8.7075 8.7075 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 = 0.4000-0.4228-0.5489 ( 3227 PWs) bands (ev): -30.7105 -30.7105 -30.4201 -30.4201 -14.6161 -14.6161 -14.3270 -14.3270 -12.6492 -12.6492 -12.2706 -12.2706 -10.9267 -10.9267 -10.7722 -10.7722 2.5054 2.5054 2.7841 2.7841 4.2020 4.2020 4.7192 4.7192 6.8797 6.8797 7.3383 7.3383 8.8209 8.8209 8.9294 8.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2799-0.1584 ( 3227 PWs) bands (ev): -30.9864 -30.9864 -30.1314 -30.1314 -14.6853 -14.6853 -13.9721 -13.9721 -12.8163 -12.8163 -12.1117 -12.1117 -11.1942 -11.1942 -10.8141 -10.8141 1.8207 1.8207 2.6761 2.6761 4.5579 4.5579 5.4353 5.4353 6.5507 6.5507 6.8396 6.8396 8.6079 8.6079 8.8697 8.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2799 0.0673 ( 3206 PWs) bands (ev): -31.1640 -31.1640 -29.9394 -29.9394 -14.6421 -14.6421 -13.5891 -13.5891 -13.0536 -13.0536 -11.8936 -11.8936 -11.5624 -11.5624 -10.8853 -10.8853 1.7575 1.7575 2.6050 2.6050 3.9500 3.9500 5.3681 5.3681 7.1013 7.1013 7.5266 7.5266 8.0564 8.0564 8.2710 8.2710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2799 0.2931 ( 3203 PWs) bands (ev): -31.2245 -31.2245 -29.8731 -29.8731 -14.5943 -14.5943 -13.3431 -13.3431 -13.2333 -13.2333 -11.8241 -11.8241 -11.7200 -11.7200 -10.9276 -10.9276 2.0495 2.0495 2.4675 2.4675 3.5657 3.5657 5.2365 5.2365 7.5879 7.5879 7.8531 7.8531 8.1754 8.1754 8.4568 8.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2799 0.5189 ( 3206 PWs) bands (ev): -31.1580 -31.1580 -29.9466 -29.9466 -14.6477 -14.6477 -13.5808 -13.5808 -13.1010 -13.1010 -11.8233 -11.8233 -11.5932 -11.5932 -10.8781 -10.8781 2.2725 2.2725 2.5840 2.5840 3.5073 3.5073 5.1587 5.1587 7.4586 7.4586 7.6782 7.6782 8.0126 8.0126 8.5760 8.5760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2799-0.8357 ( 3199 PWs) bands (ev): -30.9755 -30.9755 -30.1437 -30.1437 -14.7055 -14.7055 -13.9518 -13.9518 -12.9121 -12.9121 -11.9986 -11.9986 -11.2274 -11.2274 -10.7893 -10.7893 2.3503 2.3503 3.1336 3.1336 3.3040 3.3040 4.9357 4.9357 7.2008 7.2008 7.6935 7.6935 8.2072 8.2072 8.7645 8.7645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2799-0.6100 ( 3233 PWs) bands (ev): -30.7088 -30.7088 -30.4218 -30.4218 -14.6200 -14.6200 -14.3228 -14.3228 -12.6658 -12.6658 -12.2516 -12.2516 -10.9326 -10.9326 -10.7677 -10.7677 2.4799 2.4799 2.9417 2.9417 3.9183 3.9183 4.6022 4.6022 6.8895 6.8895 7.8613 7.8613 8.5573 8.5573 9.2099 9.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2799-0.3842 ( 3216 PWs) bands (ev): -30.7227 -30.7227 -30.4073 -30.4073 -14.5888 -14.5888 -14.3530 -14.3530 -12.5422 -12.5422 -12.3810 -12.3810 -10.9023 -10.9023 -10.7994 -10.7994 2.1996 2.1996 2.7386 2.7386 4.6677 4.6677 4.8584 4.8584 6.8344 6.8344 7.1424 7.1424 8.4692 8.4692 9.0201 9.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1370 0.0063 ( 3215 PWs) bands (ev): -31.1669 -31.1669 -29.9359 -29.9359 -14.6392 -14.6392 -13.5896 -13.5896 -13.0340 -13.0340 -11.9189 -11.9189 -11.5555 -11.5555 -10.8895 -10.8895 1.4631 1.4631 2.7292 2.7292 3.9488 3.9488 5.9350 5.9350 6.6965 6.6965 7.3422 7.3422 8.0016 8.0016 8.3721 8.3721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1370 0.2320 ( 3226 PWs) bands (ev): -31.2282 -31.2282 -29.8686 -29.8686 -14.5927 -14.5927 -13.3415 -13.3415 -13.2138 -13.2138 -11.8325 -11.8325 -11.7323 -11.7323 -10.9295 -10.9295 1.7240 1.7240 2.4623 2.4623 3.6714 3.6714 5.7236 5.7236 7.4015 7.4015 7.7513 7.7513 7.8390 7.8390 8.4109 8.4109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1370 0.4578 ( 3215 PWs) bands (ev): -31.1617 -31.1617 -29.9421 -29.9421 -14.6442 -14.6442 -13.5843 -13.5843 -13.0745 -13.0745 -11.8631 -11.8631 -11.5769 -11.5769 -10.8827 -10.8827 2.1296 2.1296 2.4275 2.4275 3.5769 3.5769 5.5137 5.5137 7.3071 7.3071 7.7974 7.7974 8.0766 8.0766 8.2073 8.2073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1370 0.6836 ( 3218 PWs) bands (ev): -30.9786 -30.9786 -30.1403 -30.1403 -14.7000 -14.7000 -13.9574 -13.9574 -12.8882 -12.8882 -12.0273 -12.0273 -11.2184 -11.2184 -10.7958 -10.7958 2.2403 2.2403 2.9306 2.9306 3.5428 3.5428 5.0913 5.0913 7.1224 7.1224 7.6297 7.6297 7.9707 7.9707 9.0772 9.0772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1370-0.6710 ( 3235 PWs) bands (ev): -30.7107 -30.7107 -30.4199 -30.4199 -14.6162 -14.6162 -14.3267 -14.3267 -12.6575 -12.6575 -12.2598 -12.2598 -10.9284 -10.9284 -10.7717 -10.7717 2.4771 2.4771 2.9668 2.9668 3.7788 3.7788 4.6174 4.6174 6.8434 6.8434 8.0563 8.0563 8.3431 8.3431 9.4579 9.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1370-0.4453 ( 3219 PWs) bands (ev): -30.7228 -30.7228 -30.4072 -30.4072 -14.5889 -14.5889 -14.3528 -14.3528 -12.5571 -12.5571 -12.3642 -12.3642 -10.9038 -10.9038 -10.7988 -10.7988 2.1769 2.1769 2.8239 2.8239 4.3619 4.3619 4.7599 4.7599 6.9050 6.9050 7.2809 7.2809 8.8776 8.8776 9.3991 9.3992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1370-0.2195 ( 3221 PWs) bands (ev): -30.9881 -30.9881 -30.1295 -30.1295 -14.6823 -14.6823 -13.9740 -13.9740 -12.8041 -12.8041 -12.1235 -12.1235 -11.1922 -11.1922 -10.8179 -10.8179 1.6518 1.6518 2.8147 2.8147 4.3544 4.3544 5.5567 5.5567 6.5896 6.5896 7.0611 7.0611 8.5313 8.5313 8.7875 8.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4091 ev ! total energy = -144.73213110 Ry Harris-Foulkes estimate = -144.73213110 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.08869463 Ry hartree contribution = 29.62687154 Ry xc contribution = -39.57565442 Ry ewald contribution = -85.69462117 Ry smearing contrib. (-TS) = -0.00003243 Ry convergence has been achieved in 8 iterations Writing output data file SrH2.save init_run : 2.86s CPU 3.03s WALL ( 1 calls) electrons : 71.64s CPU 73.04s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 2.81s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 61.18s CPU 62.43s WALL ( 8 calls) sum_band : 10.10s CPU 10.20s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.30s CPU 0.32s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 2091 calls) cegterg : 59.25s CPU 60.21s WALL ( 984 calls) Called by sum_band: sum_band:bec : 1.93s CPU 1.99s WALL ( 984 calls) addusdens : 0.16s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 42.85s CPU 43.78s WALL ( 4835 calls) s_psi : 0.94s CPU 1.01s WALL ( 4835 calls) g_psi : 0.06s CPU 0.07s WALL ( 3728 calls) cdiaghg : 14.86s CPU 14.76s WALL ( 4712 calls) cegterg:over : 1.17s CPU 1.07s WALL ( 3728 calls) cegterg:upda : 0.79s CPU 0.87s WALL ( 3728 calls) cegterg:last : 0.32s CPU 0.33s WALL ( 984 calls) cdiaghg:chol : 0.82s CPU 0.79s WALL ( 4712 calls) cdiaghg:inve : 0.34s CPU 0.30s WALL ( 4712 calls) cdiaghg:para : 0.88s CPU 0.92s WALL ( 9424 calls) Called by h_psi: h_psi:vloc : 40.35s CPU 41.24s WALL ( 4835 calls) h_psi:vnl : 2.45s CPU 2.50s WALL ( 4835 calls) add_vuspsi : 1.30s CPU 1.32s WALL ( 4835 calls) General routines calbec : 1.53s CPU 1.53s WALL ( 5819 calls) fft : 0.06s CPU 0.08s WALL ( 263 calls) ffts : 0.03s CPU 0.01s WALL ( 68 calls) fftw : 45.16s CPU 45.90s WALL ( 425148 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 15.20s CPU 15.39s WALL ( 425479 calls) PWSCF : 1m18.48s CPU 1m22.71s WALL This run was terminated on: 19:10:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=