Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 53 47 14 1221 1020 171 Max 54 48 15 1225 1035 174 Sum 1937 1725 527 44059 36885 6211 bravais-lattice index = 14 lattice parameter (alat) = 14.0944 a.u. unit-cell volume = 846.9902 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 14.094433 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.813349 celldm(5)= 0.813349 celldm(6)= 0.813349 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.813349 0.581776 0.000000 ) a(3) = ( 0.813349 0.260946 0.519972 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.398044 -0.862613 ) b(2) = ( 0.000000 1.718874 -0.862613 ) b(3) = ( 0.000000 0.000000 1.923182 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.3205303), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.6410606), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.9615910), wk = 0.0046296 k( 5) = ( 0.0000000 0.2864790 -0.1437688), wk = 0.0092593 k( 6) = ( 0.0000000 0.2864790 0.1767615), wk = 0.0092593 k( 7) = ( 0.0000000 0.2864790 0.4972918), wk = 0.0092593 k( 8) = ( 0.0000000 0.2864790 -1.1053598), wk = 0.0092593 k( 9) = ( 0.0000000 0.2864790 -0.7848294), wk = 0.0092593 k( 10) = ( 0.0000000 0.2864790 -0.4642991), wk = 0.0092593 k( 11) = ( 0.0000000 0.5729580 -0.2875376), wk = 0.0092593 k( 12) = ( 0.0000000 0.5729580 0.0329927), wk = 0.0092593 k( 13) = ( 0.0000000 0.5729580 0.3535231), wk = 0.0092593 k( 14) = ( 0.0000000 0.5729580 -1.2491286), wk = 0.0092593 k( 15) = ( 0.0000000 0.5729580 -0.9285982), wk = 0.0092593 k( 16) = ( 0.0000000 0.5729580 -0.6080679), wk = 0.0092593 k( 17) = ( 0.0000000 -0.8594370 0.4313064), wk = 0.0046296 k( 18) = ( 0.0000000 -0.8594370 0.7518367), wk = 0.0092593 k( 19) = ( 0.0000000 -0.8594370 1.0723670), wk = 0.0092593 k( 20) = ( 0.0000000 -0.8594370 -0.5302846), wk = 0.0046296 k( 21) = ( 0.1666667 -0.2330074 -0.1437688), wk = 0.0092593 k( 22) = ( 0.1666667 -0.2330074 0.1767615), wk = 0.0092593 k( 23) = ( 0.1666667 -0.2330074 0.4972918), wk = 0.0092593 k( 24) = ( 0.1666667 -0.2330074 -1.1053598), wk = 0.0092593 k( 25) = ( 0.1666667 -0.2330074 -0.7848294), wk = 0.0092593 k( 26) = ( 0.1666667 -0.2330074 -0.4642991), wk = 0.0092593 k( 27) = ( 0.1666667 0.0534716 -0.2875376), wk = 0.0092593 k( 28) = ( 0.1666667 0.0534716 0.0329927), wk = 0.0092593 k( 29) = ( 0.1666667 0.0534716 0.3535231), wk = 0.0092593 k( 30) = ( 0.1666667 0.0534716 -1.2491286), wk = 0.0092593 k( 31) = ( 0.1666667 0.0534716 -0.9285982), wk = 0.0092593 k( 32) = ( 0.1666667 0.0534716 -0.6080679), wk = 0.0092593 k( 33) = ( 0.1666667 0.3399506 -0.4313064), wk = 0.0092593 k( 34) = ( 0.1666667 0.3399506 -0.1107761), wk = 0.0092593 k( 35) = ( 0.1666667 0.3399506 0.2097543), wk = 0.0092593 k( 36) = ( 0.1666667 0.3399506 -1.3928973), wk = 0.0092593 k( 37) = ( 0.1666667 0.3399506 -1.0723670), wk = 0.0092593 k( 38) = ( 0.1666667 0.3399506 -0.7518367), wk = 0.0092593 k( 39) = ( 0.1666667 -1.0924444 0.2875376), wk = 0.0092593 k( 40) = ( 0.1666667 -1.0924444 0.6080679), wk = 0.0092593 k( 41) = ( 0.1666667 -1.0924444 0.9285982), wk = 0.0092593 k( 42) = ( 0.1666667 -1.0924444 -0.6740534), wk = 0.0092593 k( 43) = ( 0.1666667 -1.0924444 -0.3535231), wk = 0.0092593 k( 44) = ( 0.1666667 -1.0924444 -0.0329927), wk = 0.0092593 k( 45) = ( 0.1666667 -0.8059654 0.1437688), wk = 0.0092593 k( 46) = ( 0.1666667 -0.8059654 0.4642991), wk = 0.0092593 k( 47) = ( 0.1666667 -0.8059654 0.7848294), wk = 0.0092593 k( 48) = ( 0.1666667 -0.8059654 -0.8178222), wk = 0.0092593 k( 49) = ( 0.1666667 -0.8059654 -0.4972918), wk = 0.0092593 k( 50) = ( 0.1666667 -0.8059654 -0.1767615), wk = 0.0092593 k( 51) = ( 0.1666667 -0.5194864 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.5194864 0.3205303), wk = 0.0092593 k( 53) = ( 0.1666667 -0.5194864 0.6410606), wk = 0.0092593 k( 54) = ( 0.1666667 -0.5194864 -0.9615910), wk = 0.0092593 k( 55) = ( 0.1666667 -0.5194864 -0.6410606), wk = 0.0092593 k( 56) = ( 0.1666667 -0.5194864 -0.3205303), wk = 0.0092593 k( 57) = ( 0.3333333 -0.4660148 -0.2875376), wk = 0.0092593 k( 58) = ( 0.3333333 -0.4660148 0.0329927), wk = 0.0092593 k( 59) = ( 0.3333333 -0.4660148 0.3535231), wk = 0.0092593 k( 60) = ( 0.3333333 -0.4660148 -1.2491286), wk = 0.0092593 k( 61) = ( 0.3333333 -0.4660148 -0.9285982), wk = 0.0092593 k( 62) = ( 0.3333333 -0.4660148 -0.6080679), wk = 0.0092593 k( 63) = ( 0.3333333 -0.1795358 -0.4313064), wk = 0.0092593 k( 64) = ( 0.3333333 -0.1795358 -0.1107761), wk = 0.0092593 k( 65) = ( 0.3333333 -0.1795358 0.2097543), wk = 0.0092593 k( 66) = ( 0.3333333 -0.1795358 -1.3928973), wk = 0.0092593 k( 67) = ( 0.3333333 -0.1795358 -1.0723670), wk = 0.0092593 k( 68) = ( 0.3333333 -0.1795358 -0.7518367), wk = 0.0092593 k( 69) = ( 0.3333333 0.1069432 -0.5750752), wk = 0.0092593 k( 70) = ( 0.3333333 0.1069432 -0.2545449), wk = 0.0092593 k( 71) = ( 0.3333333 0.1069432 0.0659855), wk = 0.0092593 k( 72) = ( 0.3333333 0.1069432 -1.5366661), wk = 0.0092593 k( 73) = ( 0.3333333 0.1069432 -1.2161358), wk = 0.0092593 k( 74) = ( 0.3333333 0.1069432 -0.8956055), wk = 0.0092593 k( 75) = ( 0.3333333 -1.3254518 0.1437688), wk = 0.0092593 k( 76) = ( 0.3333333 -1.3254518 0.4642991), wk = 0.0092593 k( 77) = ( 0.3333333 -1.3254518 0.7848294), wk = 0.0092593 k( 78) = ( 0.3333333 -1.3254518 -0.8178222), wk = 0.0092593 k( 79) = ( 0.3333333 -1.3254518 -0.4972918), wk = 0.0092593 k( 80) = ( 0.3333333 -1.3254518 -0.1767615), wk = 0.0092593 k( 81) = ( 0.3333333 -1.0389728 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -1.0389728 0.3205303), wk = 0.0092593 k( 83) = ( 0.3333333 -1.0389728 0.6410606), wk = 0.0092593 k( 84) = ( 0.3333333 -1.0389728 -0.9615910), wk = 0.0092593 k( 85) = ( 0.3333333 -1.0389728 -0.6410606), wk = 0.0092593 k( 86) = ( 0.3333333 -1.0389728 -0.3205303), wk = 0.0092593 k( 87) = ( 0.3333333 -0.7524938 -0.1437688), wk = 0.0092593 k( 88) = ( 0.3333333 -0.7524938 0.1767615), wk = 0.0092593 k( 89) = ( 0.3333333 -0.7524938 0.4972918), wk = 0.0092593 k( 90) = ( 0.3333333 -0.7524938 -1.1053598), wk = 0.0092593 k( 91) = ( 0.3333333 -0.7524938 -0.7848294), wk = 0.0092593 k( 92) = ( 0.3333333 -0.7524938 -0.4642991), wk = 0.0092593 k( 93) = ( -0.5000000 0.6990222 0.4313064), wk = 0.0046296 k( 94) = ( -0.5000000 0.6990222 0.7518367), wk = 0.0092593 k( 95) = ( -0.5000000 0.6990222 1.0723670), wk = 0.0092593 k( 96) = ( -0.5000000 0.6990222 -0.5302846), wk = 0.0046296 k( 97) = ( -0.5000000 0.9855012 0.2875376), wk = 0.0092593 k( 98) = ( -0.5000000 0.9855012 0.6080679), wk = 0.0092593 k( 99) = ( -0.5000000 0.9855012 0.9285982), wk = 0.0092593 k( 100) = ( -0.5000000 0.9855012 -0.6740534), wk = 0.0092593 k( 101) = ( -0.5000000 0.9855012 -0.3535231), wk = 0.0092593 k( 102) = ( -0.5000000 0.9855012 -0.0329927), wk = 0.0092593 k( 103) = ( -0.5000000 1.2719802 0.1437688), wk = 0.0092593 k( 104) = ( -0.5000000 1.2719802 0.4642991), wk = 0.0092593 k( 105) = ( -0.5000000 1.2719802 0.7848294), wk = 0.0092593 k( 106) = ( -0.5000000 1.2719802 -0.8178222), wk = 0.0092593 k( 107) = ( -0.5000000 1.2719802 -0.4972918), wk = 0.0092593 k( 108) = ( -0.5000000 1.2719802 -0.1767615), wk = 0.0092593 k( 109) = ( -0.5000000 -0.1604149 0.8626128), wk = 0.0046296 k( 110) = ( -0.5000000 -0.1604149 1.1831431), wk = 0.0092593 k( 111) = ( -0.5000000 -0.1604149 1.5036734), wk = 0.0092593 k( 112) = ( -0.5000000 -0.1604149 -0.0989782), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 44059 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 36885 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 264, 36) NL pseudopotentials 0.21 Mb ( 132, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1225) G-vector shells 0.01 Mb ( 1010) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 264, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 27.99881, renormalised to 28.00000 Starting wfc are 34 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 6.3 secs per-process dynamical memory: 43.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 1.5 total cpu time spent up to now is 30.6 secs total energy = -201.86459513 Ry Harris-Foulkes estimate = -201.94926737 Ry estimated scf accuracy < 0.11209827 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 3.0 total cpu time spent up to now is 45.0 secs total energy = -201.87591667 Ry Harris-Foulkes estimate = -201.96432752 Ry estimated scf accuracy < 0.19280241 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.1 total cpu time spent up to now is 57.8 secs total energy = -201.91730963 Ry Harris-Foulkes estimate = -201.91842014 Ry estimated scf accuracy < 0.00290029 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.1 total cpu time spent up to now is 72.0 secs total energy = -201.91797987 Ry Harris-Foulkes estimate = -201.91802141 Ry estimated scf accuracy < 0.00015856 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 2.6 total cpu time spent up to now is 85.5 secs total energy = -201.91800855 Ry Harris-Foulkes estimate = -201.91800908 Ry estimated scf accuracy < 0.00000410 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.2 total cpu time spent up to now is 98.5 secs total energy = -201.91800965 Ry Harris-Foulkes estimate = -201.91800959 Ry estimated scf accuracy < 0.00000011 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 2.6 total cpu time spent up to now is 112.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4649 PWs) bands (ev): -13.5498 -13.5498 -13.5456 -13.5456 -11.0001 -11.0001 -10.9868 -10.9868 -10.9789 -10.9789 -8.3417 -8.3417 -7.6041 -7.6041 -2.9181 -2.9181 2.1058 2.1058 2.2030 2.2030 3.0193 3.0193 3.2312 3.2312 3.2397 3.2397 3.4149 3.4149 5.6073 5.6073 7.0457 7.0457 7.6613 7.6613 10.1969 10.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3205 ( 4625 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0047 -11.0047 -10.9904 -10.9904 -10.9768 -10.9768 -8.2156 -8.2156 -7.5514 -7.5514 -2.9875 -2.9875 1.4725 1.4725 1.8999 1.8999 2.6041 2.6041 2.8133 2.8133 3.3372 3.3372 3.7951 3.7951 6.0414 6.0414 7.3374 7.3374 7.7496 7.7496 10.5833 10.5833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6411 ( 4614 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0220 -11.0220 -10.9903 -10.9903 -10.9713 -10.9713 -7.8994 -7.8994 -7.4794 -7.4794 -3.2322 -3.2322 0.9446 0.9446 1.3354 1.3354 2.1455 2.1455 2.4544 2.4544 3.0133 3.0133 3.6644 3.6644 6.5462 6.5462 7.9040 7.9040 8.2414 8.2414 10.0359 10.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9616 ( 4632 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0314 -11.0314 -10.9898 -10.9898 -10.9680 -10.9680 -7.6271 -7.6271 -7.5386 -7.5386 -3.4111 -3.4111 0.7013 0.7013 1.3868 1.3868 1.9456 1.9456 2.1494 2.1494 2.8096 2.8096 3.5285 3.5285 6.6093 6.6093 8.0706 8.0706 8.4622 8.4622 9.8973 9.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2865-0.1438 ( 4625 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0047 -11.0047 -10.9904 -10.9904 -10.9768 -10.9768 -8.2156 -8.2156 -7.5514 -7.5514 -2.9875 -2.9875 1.4725 1.4725 1.8999 1.8999 2.6041 2.6041 2.8133 2.8133 3.3372 3.3372 3.7951 3.7951 6.0414 6.0414 7.3374 7.3374 7.7496 7.7496 10.5834 10.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2865 0.1768 ( 4629 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0047 -11.0047 -10.9903 -10.9903 -10.9768 -10.9768 -8.2068 -8.2068 -7.5639 -7.5639 -2.9785 -2.9785 1.4244 1.4244 1.8965 1.8965 2.6141 2.6141 2.8165 2.8165 3.4632 3.4632 3.7750 3.7750 5.9441 5.9441 7.3054 7.3054 7.7687 7.7687 10.5851 10.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2865 0.4973 ( 4617 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0147 -11.0147 -10.9926 -10.9926 -10.9734 -10.9734 -7.9798 -7.9798 -7.5030 -7.5030 -3.1547 -3.1547 1.0897 1.0897 1.4136 1.4136 2.0685 2.0685 2.6021 2.6021 3.2162 3.2162 3.8014 3.8014 6.5087 6.5087 7.6479 7.6479 8.1025 8.1025 10.2636 10.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2865-1.1054 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9698 -10.9698 -7.6659 -7.6659 -7.4967 -7.4967 -3.4079 -3.4079 0.8590 0.8590 1.2382 1.2382 1.5747 1.5747 2.3498 2.3498 2.8017 2.8017 3.7361 3.7361 6.8721 6.8721 8.0539 8.0539 8.2632 8.2632 10.2356 10.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2865-0.7848 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9698 -10.9698 -7.7011 -7.7011 -7.4594 -7.4594 -3.3970 -3.3970 0.8178 0.8178 1.1712 1.1712 1.5900 1.5900 2.2310 2.2310 3.0030 3.0030 3.7970 3.7970 6.8420 6.8420 7.9338 7.9338 8.3576 8.3576 10.3441 10.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2865-0.4643 ( 4619 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0147 -11.0147 -10.9926 -10.9926 -10.9735 -10.9735 -8.0055 -8.0055 -7.4711 -7.4711 -3.1523 -3.1523 1.0487 1.0487 1.3622 1.3622 2.1008 2.1008 2.5016 2.5016 3.3137 3.3137 3.9091 3.9091 6.4731 6.4731 7.5608 7.5608 8.1610 8.1610 10.3880 10.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5730-0.2875 ( 4614 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0220 -11.0220 -10.9903 -10.9903 -10.9713 -10.9713 -7.8994 -7.8994 -7.4794 -7.4794 -3.2322 -3.2322 0.9446 0.9446 1.3354 1.3354 2.1455 2.1455 2.4544 2.4544 3.0133 3.0133 3.6644 3.6644 6.5462 6.5462 7.9040 7.9040 8.2414 8.2414 10.0359 10.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5730 0.0330 ( 4617 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0147 -11.0147 -10.9926 -10.9926 -10.9734 -10.9734 -7.9798 -7.9798 -7.5030 -7.5030 -3.1547 -3.1547 1.0897 1.0897 1.4136 1.4136 2.0685 2.0685 2.6021 2.6021 3.2162 3.2162 3.8014 3.8014 6.5087 6.5087 7.6479 7.6479 8.1025 8.1025 10.2637 10.2638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5730 0.3535 ( 4606 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0219 -11.0219 -10.9902 -10.9902 -10.9713 -10.9713 -7.8929 -7.8929 -7.4854 -7.4854 -3.2464 -3.2464 0.7137 0.7137 1.4683 1.4683 2.1570 2.1570 2.6284 2.6284 3.4364 3.4364 3.4879 3.4879 6.2532 6.2532 7.5459 7.5459 8.2592 8.2592 9.5656 9.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5730-1.2491 ( 4597 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9697 -10.9697 -7.6947 -7.6947 -7.4619 -7.4619 -3.4317 -3.4317 0.6226 0.6226 1.2437 1.2437 1.7891 1.7891 2.5850 2.5850 3.0530 3.0530 3.4710 3.4710 6.7164 6.7164 7.6873 7.6873 8.3099 8.3099 9.6623 9.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5730-0.9286 ( 4588 PWs) bands (ev): -13.5499 -13.5499 -13.5484 -13.5484 -11.0138 -11.0138 -11.0095 -11.0095 -10.9695 -10.9695 -7.5244 -7.5244 -7.5173 -7.5173 -3.5058 -3.5058 0.8794 0.8794 0.9600 0.9600 1.3342 1.3342 2.4410 2.4410 2.8276 2.8276 3.6846 3.6846 6.9543 6.9543 7.9510 7.9510 8.4971 8.4971 10.8449 10.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5730-0.6081 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9698 -10.9698 -7.7011 -7.7011 -7.4594 -7.4594 -3.3970 -3.3970 0.8178 0.8178 1.1712 1.1712 1.5900 1.5900 2.2310 2.2310 3.0030 3.0030 3.7970 3.7970 6.8420 6.8420 7.9338 7.9338 8.3576 8.3576 10.3441 10.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8594 0.4313 ( 4632 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0314 -11.0314 -10.9898 -10.9898 -10.9680 -10.9680 -7.6271 -7.6271 -7.5386 -7.5386 -3.4111 -3.4111 0.7013 0.7013 1.3868 1.3868 1.9456 1.9456 2.1494 2.1494 2.8096 2.8096 3.5285 3.5285 6.6093 6.6093 8.0706 8.0706 8.4622 8.4622 9.8973 9.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8594 0.7518 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9698 -10.9698 -7.6659 -7.6659 -7.4967 -7.4967 -3.4079 -3.4079 0.8590 0.8590 1.2382 1.2382 1.5747 1.5747 2.3498 2.3498 2.8017 2.8017 3.7361 3.7361 6.8721 6.8721 8.0539 8.0539 8.2632 8.2632 10.2356 10.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8594 1.0724 ( 4597 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9697 -10.9697 -7.6947 -7.6947 -7.4619 -7.4619 -3.4317 -3.4317 0.6226 0.6226 1.2437 1.2437 1.7891 1.7891 2.5850 2.5850 3.0530 3.0530 3.4710 3.4710 6.7164 6.7164 7.6873 7.6873 8.3099 8.3099 9.6623 9.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8594-0.5303 ( 4578 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0311 -11.0311 -10.9897 -10.9897 -10.9680 -10.9680 -7.6985 -7.6985 -7.4550 -7.4550 -3.4607 -3.4607 0.4190 0.4190 1.4689 1.4689 2.2721 2.2721 2.2789 2.2789 3.1068 3.1068 3.4748 3.4748 6.3457 6.3457 7.5347 7.5347 8.3066 8.3066 8.9846 8.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2330-0.1438 ( 4625 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0047 -11.0047 -10.9904 -10.9904 -10.9768 -10.9768 -8.2156 -8.2156 -7.5514 -7.5514 -2.9875 -2.9875 1.4725 1.4725 1.8999 1.8999 2.6041 2.6041 2.8133 2.8133 3.3372 3.3372 3.7951 3.7951 6.0414 6.0414 7.3374 7.3374 7.7496 7.7496 10.5833 10.5833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2330 0.1768 ( 4629 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0047 -11.0047 -10.9903 -10.9903 -10.9768 -10.9768 -8.2068 -8.2068 -7.5639 -7.5639 -2.9785 -2.9785 1.4244 1.4244 1.8965 1.8965 2.6141 2.6141 2.8165 2.8165 3.4632 3.4632 3.7750 3.7750 5.9441 5.9441 7.3054 7.3054 7.7687 7.7687 10.5851 10.5851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2330 0.4973 ( 4617 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0147 -11.0147 -10.9926 -10.9926 -10.9734 -10.9734 -7.9798 -7.9798 -7.5030 -7.5030 -3.1547 -3.1547 1.0897 1.0897 1.4136 1.4136 2.0685 2.0685 2.6021 2.6021 3.2162 3.2162 3.8014 3.8014 6.5087 6.5087 7.6479 7.6479 8.1025 8.1025 10.2636 10.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2330-1.1054 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9698 -10.9698 -7.6659 -7.6659 -7.4967 -7.4967 -3.4079 -3.4079 0.8590 0.8590 1.2382 1.2382 1.5747 1.5747 2.3498 2.3498 2.8017 2.8017 3.7361 3.7361 6.8721 6.8721 8.0539 8.0539 8.2632 8.2632 10.2356 10.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2330-0.7848 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9698 -10.9698 -7.7011 -7.7011 -7.4594 -7.4594 -3.3970 -3.3970 0.8178 0.8178 1.1712 1.1712 1.5900 1.5900 2.2310 2.2310 3.0030 3.0030 3.7970 3.7970 6.8420 6.8420 7.9338 7.9338 8.3576 8.3576 10.3441 10.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2330-0.4643 ( 4619 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0147 -11.0147 -10.9926 -10.9926 -10.9735 -10.9735 -8.0055 -8.0055 -7.4711 -7.4711 -3.1523 -3.1523 1.0487 1.0487 1.3622 1.3622 2.1008 2.1008 2.5016 2.5016 3.3137 3.3137 3.9091 3.9091 6.4731 6.4731 7.5608 7.5608 8.1610 8.1610 10.3882 10.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0535-0.2875 ( 4629 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0047 -11.0047 -10.9903 -10.9903 -10.9768 -10.9768 -8.2068 -8.2068 -7.5639 -7.5639 -2.9785 -2.9785 1.4244 1.4244 1.8965 1.8965 2.6141 2.6141 2.8165 2.8165 3.4632 3.4632 3.7750 3.7750 5.9441 5.9441 7.3054 7.3054 7.7687 7.7687 10.5851 10.5851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0535 0.0330 ( 4646 PWs) bands (ev): -13.5498 -13.5498 -13.5456 -13.5456 -11.0001 -11.0001 -10.9868 -10.9868 -10.9789 -10.9789 -8.3094 -8.3094 -7.6515 -7.6515 -2.8737 -2.8737 1.8959 1.8959 2.3699 2.3699 2.8532 2.8532 3.1380 3.1380 3.3332 3.3332 3.6423 3.6423 5.5850 5.5850 7.0283 7.0283 7.6796 7.6796 10.3654 10.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0535 0.3535 ( 4631 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0047 -11.0047 -10.9904 -10.9904 -10.9768 -10.9768 -8.1652 -8.1652 -7.6199 -7.6199 -2.9531 -2.9531 1.5446 1.5446 1.9740 1.9740 2.4583 2.4583 2.9494 2.9494 3.0878 3.0878 3.7994 3.7994 6.1456 6.1456 7.4376 7.4376 7.8061 7.8061 10.3617 10.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0535-1.2491 ( 4604 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0222 -11.0222 -10.9903 -10.9903 -10.9713 -10.9713 -7.8423 -7.8423 -7.5448 -7.5448 -3.2467 -3.2467 1.0573 1.0573 1.5498 1.5498 1.9880 1.9880 2.4839 2.4839 2.8993 2.8993 3.5138 3.5138 6.6081 6.6081 7.9674 7.9674 8.3239 8.3239 9.6739 9.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0535-0.9286 ( 4612 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0313 -11.0313 -10.9898 -10.9898 -10.9680 -10.9680 -7.6531 -7.6531 -7.5095 -7.5095 -3.4238 -3.4238 0.6368 0.6368 1.3545 1.3545 2.0209 2.0209 2.2299 2.2299 2.9697 2.9697 3.4120 3.4120 6.6044 6.6044 7.9697 7.9697 8.2890 8.2890 9.6040 9.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0535-0.6081 ( 4606 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0219 -11.0219 -10.9902 -10.9902 -10.9713 -10.9713 -7.9193 -7.9193 -7.4552 -7.4552 -3.2321 -3.2321 0.7730 0.7730 1.3304 1.3304 2.1593 2.1593 2.5473 2.5473 3.3157 3.3157 3.6263 3.6263 6.3839 6.3839 7.6778 7.6778 8.2075 8.2075 9.9691 9.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3400-0.4313 ( 4617 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0147 -11.0147 -10.9926 -10.9926 -10.9734 -10.9734 -7.9798 -7.9798 -7.5030 -7.5030 -3.1547 -3.1547 1.0897 1.0897 1.4136 1.4136 2.0685 2.0685 2.6021 2.6021 3.2162 3.2162 3.8014 3.8014 6.5087 6.5087 7.6479 7.6479 8.1025 8.1025 10.2637 10.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3400-0.1108 ( 4631 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0047 -11.0047 -10.9904 -10.9904 -10.9768 -10.9768 -8.1652 -8.1652 -7.6199 -7.6199 -2.9531 -2.9531 1.5446 1.5446 1.9740 1.9740 2.4583 2.4583 2.9494 2.9494 3.0878 3.0878 3.7994 3.7994 6.1456 6.1456 7.4376 7.4376 7.8061 7.8061 10.3617 10.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3400 0.2098 ( 4622 PWs) bands (ev): -13.5498 -13.5498 -13.5462 -13.5462 -11.0047 -11.0047 -10.9903 -10.9903 -10.9768 -10.9768 -8.1426 -8.1426 -7.6499 -7.6499 -2.9351 -2.9351 1.4318 1.4318 1.9611 1.9611 2.5682 2.5682 2.8391 2.8391 3.3240 3.3240 3.8116 3.8116 5.9799 5.9799 7.3614 7.3614 7.8263 7.8263 10.3772 10.3772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3400-1.3929 ( 4605 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0149 -11.0149 -10.9925 -10.9925 -10.9734 -10.9734 -7.9145 -7.9145 -7.5804 -7.5804 -3.1595 -3.1595 1.1510 1.1510 1.5634 1.5634 2.0662 2.0662 2.6878 2.6878 3.0817 3.0817 3.5732 3.5732 6.5316 6.5316 7.8252 7.8252 8.0341 8.0341 10.0811 10.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3400-1.0724 ( 4604 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6346 -7.6346 -7.5271 -7.5271 -3.4307 -3.4307 0.7601 0.7601 1.3398 1.3398 1.6736 1.6736 2.4498 2.4498 2.9173 2.9173 3.4764 3.4764 6.7772 6.7772 7.8836 7.8836 8.3591 8.3591 9.8722 9.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3400-0.7518 ( 4597 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0239 -11.0239 -10.9958 -10.9958 -10.9698 -10.9698 -7.7122 -7.7122 -7.4453 -7.4453 -3.4090 -3.4090 0.6827 0.6827 1.2349 1.2349 1.6191 1.6191 2.3661 2.3661 3.1460 3.1460 3.6642 3.6642 6.7611 6.7611 7.7767 7.7767 8.3540 8.3540 9.9814 9.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0924 0.2875 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9698 -10.9698 -7.6659 -7.6659 -7.4967 -7.4967 -3.4079 -3.4079 0.8590 0.8590 1.2382 1.2382 1.5747 1.5747 2.3498 2.3498 2.8017 2.8017 3.7361 3.7361 6.8721 6.8721 8.0539 8.0539 8.2632 8.2632 10.2356 10.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0924 0.6081 ( 4604 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0222 -11.0222 -10.9903 -10.9903 -10.9713 -10.9713 -7.8423 -7.8423 -7.5448 -7.5448 -3.2467 -3.2467 1.0573 1.0573 1.5498 1.5498 1.9880 1.9880 2.4839 2.4839 2.8993 2.8993 3.5138 3.5138 6.6081 6.6081 7.9674 7.9674 8.3239 8.3239 9.6739 9.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0924 0.9286 ( 4605 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0149 -11.0149 -10.9925 -10.9925 -10.9734 -10.9734 -7.9145 -7.9145 -7.5804 -7.5804 -3.1595 -3.1595 1.1510 1.1510 1.5634 1.5634 2.0662 2.0662 2.6878 2.6878 3.0817 3.0817 3.5732 3.5732 6.5316 6.5316 7.8252 7.8252 8.0341 8.0341 10.0811 10.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0924-0.6741 ( 4612 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0221 -11.0221 -10.9902 -10.9902 -10.9712 -10.9712 -7.8330 -7.8330 -7.5536 -7.5536 -3.2606 -3.2606 0.8036 0.8036 1.5884 1.5884 2.3002 2.3002 2.5215 2.5215 3.2050 3.2050 3.3750 3.3750 6.3830 6.3830 7.6084 7.6084 8.2617 8.2617 9.3030 9.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0924-0.3535 ( 4599 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6573 -7.6573 -7.5014 -7.5014 -3.4423 -3.4423 0.6583 0.6583 1.2909 1.2909 1.8334 1.8334 2.6105 2.6105 3.0099 3.0099 3.3186 3.3186 6.6850 6.6850 7.7669 7.7669 8.3262 8.3262 9.6332 9.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-1.0924-0.0330 ( 4606 PWs) bands (ev): -13.5500 -13.5500 -13.5484 -13.5484 -11.0138 -11.0138 -11.0095 -11.0095 -10.9695 -10.9695 -7.5244 -7.5244 -7.5173 -7.5173 -3.5058 -3.5058 0.8408 0.8408 1.0372 1.0372 1.2811 1.2811 2.5335 2.5335 2.7327 2.7327 3.7036 3.7036 6.9458 6.9458 7.9655 7.9655 8.4873 8.4873 10.9456 10.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8060 0.1438 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9698 -10.9698 -7.7011 -7.7011 -7.4594 -7.4594 -3.3970 -3.3970 0.8178 0.8178 1.1712 1.1712 1.5900 1.5900 2.2310 2.2310 3.0030 3.0030 3.7970 3.7970 6.8420 6.8420 7.9338 7.9338 8.3576 8.3576 10.3441 10.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8060 0.4643 ( 4612 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0313 -11.0313 -10.9898 -10.9898 -10.9680 -10.9680 -7.6531 -7.6531 -7.5095 -7.5095 -3.4238 -3.4238 0.6368 0.6368 1.3545 1.3545 2.0209 2.0209 2.2299 2.2299 2.9697 2.9697 3.4120 3.4120 6.6044 6.6044 7.9697 7.9697 8.2890 8.2890 9.6040 9.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8060 0.7848 ( 4604 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6346 -7.6346 -7.5271 -7.5271 -3.4307 -3.4307 0.7601 0.7601 1.3398 1.3398 1.6736 1.6736 2.4498 2.4498 2.9173 2.9173 3.4764 3.4764 6.7772 6.7772 7.8836 7.8836 8.3591 8.3591 9.8722 9.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8060-0.8178 ( 4599 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6573 -7.6573 -7.5014 -7.5014 -3.4423 -3.4423 0.6583 0.6583 1.2909 1.2909 1.8334 1.8334 2.6105 2.6105 3.0099 3.0099 3.3186 3.3186 6.6850 6.6850 7.7669 7.7669 8.3262 8.3262 9.6332 9.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8060-0.4973 ( 4588 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0312 -11.0312 -10.9898 -10.9898 -10.9680 -10.9680 -7.6860 -7.6860 -7.4706 -7.4706 -3.4485 -3.4485 0.4897 0.4897 1.4249 1.4249 2.0592 2.0592 2.4157 2.4157 3.1837 3.1837 3.2970 3.2970 6.4756 6.4756 7.6791 7.6791 8.2403 8.2403 9.1645 9.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8060-0.1768 ( 4597 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0239 -11.0239 -10.9958 -10.9958 -10.9698 -10.9698 -7.7122 -7.7122 -7.4453 -7.4453 -3.4090 -3.4090 0.6827 0.6827 1.2349 1.2349 1.6191 1.6191 2.3661 2.3661 3.1460 3.1460 3.6642 3.6642 6.7611 6.7611 7.7767 7.7767 8.3540 8.3540 9.9814 9.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5195-0.0000 ( 4619 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0147 -11.0147 -10.9926 -10.9926 -10.9735 -10.9735 -8.0055 -8.0055 -7.4711 -7.4711 -3.1523 -3.1523 1.0487 1.0487 1.3622 1.3622 2.1008 2.1008 2.5016 2.5016 3.3137 3.3137 3.9091 3.9091 6.4731 6.4731 7.5608 7.5608 8.1610 8.1610 10.3881 10.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5195 0.3205 ( 4606 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0219 -11.0219 -10.9902 -10.9902 -10.9713 -10.9713 -7.9193 -7.9193 -7.4552 -7.4552 -3.2321 -3.2321 0.7730 0.7730 1.3304 1.3304 2.1593 2.1593 2.5473 2.5473 3.3157 3.3157 3.6263 3.6263 6.3839 6.3839 7.6778 7.6778 8.2075 8.2075 9.9691 9.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5195 0.6411 ( 4597 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0239 -11.0239 -10.9958 -10.9958 -10.9698 -10.9698 -7.7122 -7.7122 -7.4453 -7.4453 -3.4090 -3.4090 0.6827 0.6827 1.2349 1.2349 1.6191 1.6191 2.3661 2.3661 3.1460 3.1460 3.6642 3.6642 6.7611 6.7611 7.7767 7.7767 8.3540 8.3540 9.9814 9.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5195-0.9616 ( 4606 PWs) bands (ev): -13.5500 -13.5500 -13.5484 -13.5484 -11.0138 -11.0138 -11.0095 -11.0095 -10.9695 -10.9695 -7.5244 -7.5244 -7.5173 -7.5173 -3.5058 -3.5058 0.8408 0.8408 1.0372 1.0372 1.2811 1.2811 2.5335 2.5335 2.7327 2.7327 3.7036 3.7036 6.9458 6.9458 7.9655 7.9655 8.4873 8.4873 10.9456 10.9456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5195-0.6411 ( 4597 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0239 -11.0239 -10.9958 -10.9958 -10.9698 -10.9698 -7.7122 -7.7122 -7.4453 -7.4453 -3.4090 -3.4090 0.6827 0.6827 1.2349 1.2349 1.6191 1.6191 2.3661 2.3661 3.1460 3.1460 3.6642 3.6642 6.7611 6.7611 7.7767 7.7767 8.3540 8.3540 9.9814 9.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5195-0.3205 ( 4606 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0219 -11.0219 -10.9902 -10.9902 -10.9713 -10.9713 -7.9193 -7.9193 -7.4552 -7.4552 -3.2321 -3.2321 0.7730 0.7730 1.3304 1.3304 2.1593 2.1593 2.5473 2.5473 3.3157 3.3157 3.6263 3.6263 6.3839 6.3839 7.6778 7.6778 8.2075 8.2075 9.9691 9.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4660-0.2875 ( 4614 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0220 -11.0220 -10.9903 -10.9903 -10.9713 -10.9713 -7.8994 -7.8994 -7.4794 -7.4794 -3.2322 -3.2322 0.9446 0.9446 1.3354 1.3354 2.1455 2.1455 2.4544 2.4544 3.0133 3.0133 3.6644 3.6644 6.5462 6.5462 7.9040 7.9040 8.2414 8.2414 10.0359 10.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4660 0.0330 ( 4617 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0147 -11.0147 -10.9926 -10.9926 -10.9734 -10.9734 -7.9798 -7.9798 -7.5030 -7.5030 -3.1547 -3.1547 1.0897 1.0897 1.4136 1.4136 2.0685 2.0685 2.6021 2.6021 3.2162 3.2162 3.8014 3.8014 6.5087 6.5087 7.6479 7.6479 8.1025 8.1025 10.2636 10.2638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4660 0.3535 ( 4606 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0219 -11.0219 -10.9902 -10.9902 -10.9713 -10.9713 -7.8929 -7.8929 -7.4854 -7.4854 -3.2464 -3.2464 0.7137 0.7137 1.4683 1.4683 2.1570 2.1570 2.6284 2.6284 3.4364 3.4364 3.4879 3.4879 6.2532 6.2532 7.5459 7.5459 8.2592 8.2592 9.5656 9.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4660-1.2491 ( 4597 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9697 -10.9697 -7.6947 -7.6947 -7.4619 -7.4619 -3.4317 -3.4317 0.6226 0.6226 1.2437 1.2437 1.7891 1.7891 2.5850 2.5850 3.0530 3.0530 3.4710 3.4710 6.7164 6.7164 7.6873 7.6873 8.3099 8.3099 9.6623 9.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4660-0.9286 ( 4588 PWs) bands (ev): -13.5499 -13.5499 -13.5484 -13.5484 -11.0138 -11.0138 -11.0095 -11.0095 -10.9695 -10.9695 -7.5244 -7.5244 -7.5173 -7.5173 -3.5058 -3.5058 0.8794 0.8794 0.9600 0.9600 1.3342 1.3342 2.4410 2.4410 2.8276 2.8276 3.6846 3.6846 6.9543 6.9543 7.9510 7.9510 8.4971 8.4971 10.8449 10.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4660-0.6081 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9698 -10.9698 -7.7011 -7.7011 -7.4594 -7.4594 -3.3970 -3.3970 0.8178 0.8178 1.1712 1.1712 1.5900 1.5900 2.2310 2.2310 3.0030 3.0030 3.7970 3.7970 6.8420 6.8420 7.9338 7.9338 8.3576 8.3576 10.3441 10.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1795-0.4313 ( 4617 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0147 -11.0147 -10.9926 -10.9926 -10.9734 -10.9734 -7.9798 -7.9798 -7.5030 -7.5030 -3.1547 -3.1547 1.0897 1.0897 1.4136 1.4136 2.0685 2.0685 2.6021 2.6021 3.2162 3.2162 3.8014 3.8014 6.5087 6.5087 7.6479 7.6479 8.1025 8.1025 10.2637 10.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1795-0.1108 ( 4631 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0047 -11.0047 -10.9904 -10.9904 -10.9768 -10.9768 -8.1652 -8.1652 -7.6199 -7.6199 -2.9531 -2.9531 1.5446 1.5446 1.9740 1.9740 2.4583 2.4583 2.9494 2.9494 3.0878 3.0878 3.7994 3.7994 6.1456 6.1456 7.4376 7.4376 7.8061 7.8061 10.3617 10.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1795 0.2098 ( 4622 PWs) bands (ev): -13.5498 -13.5498 -13.5462 -13.5462 -11.0047 -11.0047 -10.9903 -10.9903 -10.9768 -10.9768 -8.1426 -8.1426 -7.6499 -7.6499 -2.9351 -2.9351 1.4318 1.4318 1.9611 1.9611 2.5682 2.5682 2.8391 2.8391 3.3240 3.3240 3.8116 3.8116 5.9799 5.9799 7.3614 7.3614 7.8263 7.8263 10.3772 10.3772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1795-1.3929 ( 4605 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0149 -11.0149 -10.9925 -10.9925 -10.9734 -10.9734 -7.9145 -7.9145 -7.5804 -7.5804 -3.1595 -3.1595 1.1510 1.1510 1.5634 1.5634 2.0662 2.0662 2.6878 2.6878 3.0817 3.0817 3.5732 3.5732 6.5316 6.5316 7.8252 7.8252 8.0341 8.0341 10.0811 10.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1795-1.0724 ( 4604 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6346 -7.6346 -7.5271 -7.5271 -3.4307 -3.4307 0.7601 0.7601 1.3398 1.3398 1.6736 1.6736 2.4498 2.4498 2.9173 2.9173 3.4764 3.4764 6.7772 6.7772 7.8836 7.8836 8.3591 8.3591 9.8722 9.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1795-0.7518 ( 4597 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0239 -11.0239 -10.9958 -10.9958 -10.9698 -10.9698 -7.7122 -7.7122 -7.4453 -7.4453 -3.4090 -3.4090 0.6827 0.6827 1.2349 1.2349 1.6191 1.6191 2.3661 2.3661 3.1460 3.1460 3.6642 3.6642 6.7611 6.7611 7.7767 7.7767 8.3540 8.3540 9.9814 9.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1069-0.5751 ( 4606 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0219 -11.0219 -10.9902 -10.9902 -10.9713 -10.9713 -7.8929 -7.8929 -7.4854 -7.4854 -3.2464 -3.2464 0.7137 0.7137 1.4683 1.4683 2.1570 2.1570 2.6284 2.6284 3.4364 3.4364 3.4879 3.4879 6.2532 6.2532 7.5459 7.5459 8.2592 8.2592 9.5656 9.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1069-0.2545 ( 4622 PWs) bands (ev): -13.5498 -13.5498 -13.5462 -13.5462 -11.0047 -11.0047 -10.9903 -10.9903 -10.9768 -10.9768 -8.1426 -8.1426 -7.6499 -7.6499 -2.9351 -2.9351 1.4318 1.4318 1.9611 1.9611 2.5682 2.5682 2.8391 2.8391 3.3240 3.3240 3.8116 3.8116 5.9799 5.9799 7.3614 7.3614 7.8263 7.8263 10.3772 10.3772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1069 0.0660 ( 4619 PWs) bands (ev): -13.5498 -13.5498 -13.5456 -13.5456 -11.0001 -11.0001 -10.9868 -10.9868 -10.9789 -10.9789 -8.2272 -8.2272 -7.7634 -7.7634 -2.7834 -2.7834 1.6732 1.6732 2.5074 2.5074 2.6796 2.6796 3.0672 3.0672 3.4045 3.4045 3.9427 3.9427 5.5352 5.5352 7.0041 7.0041 7.7184 7.7184 10.3889 10.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1069-1.5367 ( 4624 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0048 -11.0048 -10.9904 -10.9904 -10.9768 -10.9768 -8.0828 -8.0828 -7.7239 -7.7239 -2.9100 -2.9100 1.5986 1.5986 1.9983 1.9983 2.3823 2.3823 2.9223 2.9223 3.1063 3.1063 3.7579 3.7579 6.1692 6.1692 7.4887 7.4887 7.8902 7.8902 10.1441 10.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1069-1.2161 ( 4610 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0222 -11.0222 -10.9902 -10.9902 -10.9712 -10.9712 -7.7949 -7.7949 -7.5961 -7.5961 -3.2608 -3.2608 0.9771 0.9771 1.6370 1.6370 2.1666 2.1666 2.4778 2.4778 3.0199 3.0199 3.3159 3.3159 6.5668 6.5668 7.8471 7.8471 8.2412 8.2412 9.3507 9.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1069-0.8956 ( 4588 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0312 -11.0312 -10.9898 -10.9898 -10.9680 -10.9680 -7.6860 -7.6860 -7.4706 -7.4706 -3.4485 -3.4485 0.4897 0.4897 1.4249 1.4249 2.0592 2.0592 2.4157 2.4157 3.1837 3.1837 3.2970 3.2970 6.4756 6.4756 7.6791 7.6791 8.2403 8.2403 9.1645 9.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3255 0.1438 ( 4597 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9697 -10.9697 -7.6947 -7.6947 -7.4619 -7.4619 -3.4317 -3.4317 0.6226 0.6226 1.2437 1.2437 1.7891 1.7891 2.5850 2.5850 3.0530 3.0530 3.4710 3.4710 6.7164 6.7164 7.6873 7.6873 8.3099 8.3099 9.6623 9.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3255 0.4643 ( 4605 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0149 -11.0149 -10.9925 -10.9925 -10.9734 -10.9734 -7.9145 -7.9145 -7.5804 -7.5804 -3.1595 -3.1595 1.1510 1.1510 1.5634 1.5634 2.0662 2.0662 2.6878 2.6878 3.0817 3.0817 3.5732 3.5732 6.5316 6.5316 7.8252 7.8252 8.0341 8.0341 10.0811 10.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3255 0.7848 ( 4624 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0048 -11.0048 -10.9904 -10.9904 -10.9768 -10.9768 -8.0828 -8.0828 -7.7239 -7.7239 -2.9100 -2.9100 1.5986 1.5986 1.9983 1.9983 2.3823 2.3823 2.9223 2.9223 3.1063 3.1063 3.7579 3.7579 6.1692 6.1692 7.4887 7.4887 7.8902 7.8902 10.1441 10.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3255-0.8178 ( 4619 PWs) bands (ev): -13.5498 -13.5498 -13.5462 -13.5462 -11.0048 -11.0048 -10.9903 -10.9903 -10.9768 -10.9768 -8.0648 -8.0648 -7.7454 -7.7454 -2.9010 -2.9010 1.5219 1.5219 2.0020 2.0020 2.4638 2.4638 2.8614 2.8614 3.1970 3.1970 3.7753 3.7753 6.0991 6.0991 7.4513 7.4513 7.8830 7.8830 10.1353 10.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3255-0.4973 ( 4610 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0150 -11.0150 -10.9925 -10.9925 -10.9734 -10.9734 -7.8669 -7.8669 -7.6341 -7.6341 -3.1619 -3.1619 1.1678 1.1678 1.7022 1.7022 2.0341 2.0341 2.6908 2.6908 3.0493 3.0493 3.4539 3.4539 6.5215 6.5215 7.8953 7.8953 8.0404 8.0404 10.0098 10.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.3255-0.1768 ( 4599 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6573 -7.6573 -7.5014 -7.5014 -3.4423 -3.4423 0.6583 0.6583 1.2909 1.2909 1.8334 1.8334 2.6105 2.6105 3.0099 3.0099 3.3186 3.3186 6.6850 6.6850 7.7669 7.7669 8.3262 8.3262 9.6332 9.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0390-0.0000 ( 4588 PWs) bands (ev): -13.5499 -13.5499 -13.5484 -13.5484 -11.0138 -11.0138 -11.0095 -11.0095 -10.9695 -10.9695 -7.5244 -7.5244 -7.5173 -7.5173 -3.5058 -3.5058 0.8794 0.8794 0.9600 0.9600 1.3342 1.3342 2.4410 2.4410 2.8276 2.8276 3.6846 3.6846 6.9543 6.9543 7.9510 7.9510 8.4971 8.4971 10.8449 10.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0390 0.3205 ( 4604 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6346 -7.6346 -7.5271 -7.5271 -3.4307 -3.4307 0.7601 0.7601 1.3398 1.3398 1.6736 1.6736 2.4498 2.4498 2.9173 2.9173 3.4764 3.4764 6.7772 6.7772 7.8836 7.8836 8.3591 8.3591 9.8722 9.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0390 0.6411 ( 4610 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0222 -11.0222 -10.9902 -10.9902 -10.9712 -10.9712 -7.7949 -7.7949 -7.5961 -7.5961 -3.2608 -3.2608 0.9771 0.9771 1.6370 1.6370 2.1666 2.1666 2.4778 2.4778 3.0199 3.0199 3.3159 3.3159 6.5668 6.5668 7.8471 7.8471 8.2412 8.2412 9.3507 9.3508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0390-0.9616 ( 4610 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0150 -11.0150 -10.9925 -10.9925 -10.9734 -10.9734 -7.8669 -7.8669 -7.6341 -7.6341 -3.1619 -3.1619 1.1678 1.1678 1.7022 1.7022 2.0341 2.0341 2.6908 2.6908 3.0493 3.0493 3.4539 3.4539 6.5215 6.5215 7.8953 7.8953 8.0404 8.0404 10.0098 10.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0390-0.6411 ( 4610 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0222 -11.0222 -10.9902 -10.9902 -10.9712 -10.9712 -7.7949 -7.7949 -7.5961 -7.5961 -3.2608 -3.2608 0.9771 0.9771 1.6370 1.6370 2.1666 2.1666 2.4778 2.4778 3.0199 3.0199 3.3159 3.3159 6.5668 6.5668 7.8471 7.8471 8.2412 8.2412 9.3507 9.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0390-0.3205 ( 4604 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6346 -7.6346 -7.5271 -7.5271 -3.4307 -3.4307 0.7601 0.7601 1.3398 1.3398 1.6736 1.6736 2.4498 2.4498 2.9173 2.9173 3.4764 3.4764 6.7772 6.7772 7.8836 7.8836 8.3591 8.3591 9.8722 9.8723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7525-0.1438 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9698 -10.9698 -7.7011 -7.7011 -7.4594 -7.4594 -3.3970 -3.3970 0.8178 0.8178 1.1712 1.1712 1.5900 1.5900 2.2310 2.2310 3.0030 3.0030 3.7970 3.7970 6.8420 6.8420 7.9338 7.9338 8.3576 8.3576 10.3441 10.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7525 0.1768 ( 4597 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0239 -11.0239 -10.9958 -10.9958 -10.9698 -10.9698 -7.7122 -7.7122 -7.4453 -7.4453 -3.4090 -3.4090 0.6827 0.6827 1.2349 1.2349 1.6191 1.6191 2.3661 2.3661 3.1460 3.1460 3.6642 3.6642 6.7611 6.7611 7.7767 7.7767 8.3540 8.3540 9.9814 9.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7525 0.4973 ( 4588 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0312 -11.0312 -10.9898 -10.9898 -10.9680 -10.9680 -7.6860 -7.6860 -7.4706 -7.4706 -3.4485 -3.4485 0.4897 0.4897 1.4249 1.4249 2.0592 2.0592 2.4157 2.4157 3.1837 3.1837 3.2970 3.2970 6.4756 6.4756 7.6791 7.6791 8.2403 8.2403 9.1645 9.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7525-1.1054 ( 4599 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6573 -7.6573 -7.5014 -7.5014 -3.4423 -3.4423 0.6583 0.6583 1.2909 1.2909 1.8334 1.8334 2.6105 2.6105 3.0099 3.0099 3.3186 3.3186 6.6850 6.6850 7.7669 7.7669 8.3262 8.3262 9.6332 9.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7525-0.7848 ( 4604 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6346 -7.6346 -7.5271 -7.5271 -3.4307 -3.4307 0.7601 0.7601 1.3398 1.3398 1.6736 1.6736 2.4498 2.4498 2.9173 2.9173 3.4764 3.4764 6.7772 6.7772 7.8836 7.8836 8.3591 8.3591 9.8722 9.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7525-0.4643 ( 4612 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0313 -11.0313 -10.9898 -10.9898 -10.9680 -10.9680 -7.6531 -7.6531 -7.5095 -7.5095 -3.4238 -3.4238 0.6368 0.6368 1.3545 1.3545 2.0209 2.0209 2.2299 2.2299 2.9697 2.9697 3.4120 3.4120 6.6044 6.6044 7.9697 7.9697 8.2890 8.2890 9.6040 9.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6990 0.4313 ( 4632 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0314 -11.0314 -10.9898 -10.9898 -10.9680 -10.9680 -7.6271 -7.6271 -7.5386 -7.5386 -3.4111 -3.4111 0.7013 0.7013 1.3868 1.3868 1.9456 1.9456 2.1494 2.1494 2.8096 2.8096 3.5285 3.5285 6.6093 6.6093 8.0706 8.0706 8.4622 8.4622 9.8973 9.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6990 0.7518 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9698 -10.9698 -7.6659 -7.6659 -7.4967 -7.4967 -3.4079 -3.4079 0.8590 0.8590 1.2382 1.2382 1.5747 1.5747 2.3498 2.3498 2.8017 2.8017 3.7361 3.7361 6.8721 6.8721 8.0539 8.0539 8.2632 8.2632 10.2356 10.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6990 1.0724 ( 4597 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9697 -10.9697 -7.6947 -7.6947 -7.4619 -7.4619 -3.4317 -3.4317 0.6226 0.6226 1.2437 1.2437 1.7891 1.7891 2.5850 2.5850 3.0530 3.0530 3.4710 3.4710 6.7164 6.7164 7.6873 7.6873 8.3099 8.3099 9.6623 9.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6990-0.5303 ( 4578 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0311 -11.0311 -10.9897 -10.9897 -10.9680 -10.9680 -7.6985 -7.6985 -7.4550 -7.4550 -3.4607 -3.4607 0.4190 0.4190 1.4689 1.4689 2.2721 2.2721 2.2789 2.2789 3.1068 3.1068 3.4748 3.4748 6.3457 6.3457 7.5347 7.5347 8.3066 8.3066 8.9846 8.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9855 0.2875 ( 4600 PWs) bands (ev): -13.5518 -13.5518 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9698 -10.9698 -7.6659 -7.6659 -7.4967 -7.4967 -3.4079 -3.4079 0.8590 0.8590 1.2382 1.2382 1.5747 1.5747 2.3498 2.3498 2.8017 2.8017 3.7361 3.7361 6.8721 6.8721 8.0539 8.0539 8.2632 8.2632 10.2356 10.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9855 0.6081 ( 4604 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0222 -11.0222 -10.9903 -10.9903 -10.9713 -10.9713 -7.8423 -7.8423 -7.5448 -7.5448 -3.2467 -3.2467 1.0573 1.0573 1.5498 1.5498 1.9880 1.9880 2.4839 2.4839 2.8993 2.8993 3.5138 3.5138 6.6081 6.6081 7.9674 7.9674 8.3239 8.3239 9.6739 9.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9855 0.9286 ( 4605 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0149 -11.0149 -10.9925 -10.9925 -10.9734 -10.9734 -7.9145 -7.9145 -7.5804 -7.5804 -3.1595 -3.1595 1.1510 1.1510 1.5634 1.5634 2.0662 2.0662 2.6878 2.6878 3.0817 3.0817 3.5732 3.5732 6.5316 6.5316 7.8252 7.8252 8.0341 8.0341 10.0811 10.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9855-0.6741 ( 4612 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0221 -11.0221 -10.9902 -10.9902 -10.9712 -10.9712 -7.8330 -7.8330 -7.5536 -7.5536 -3.2606 -3.2606 0.8036 0.8036 1.5884 1.5884 2.3002 2.3002 2.5215 2.5215 3.2050 3.2050 3.3750 3.3750 6.3830 6.3830 7.6084 7.6084 8.2617 8.2617 9.3030 9.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9855-0.3535 ( 4599 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6573 -7.6573 -7.5014 -7.5014 -3.4423 -3.4423 0.6583 0.6583 1.2909 1.2909 1.8334 1.8334 2.6105 2.6105 3.0099 3.0099 3.3186 3.3186 6.6850 6.6850 7.7669 7.7669 8.3262 8.3262 9.6332 9.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9855-0.0330 ( 4606 PWs) bands (ev): -13.5500 -13.5500 -13.5484 -13.5484 -11.0138 -11.0138 -11.0095 -11.0095 -10.9695 -10.9695 -7.5244 -7.5244 -7.5173 -7.5173 -3.5058 -3.5058 0.8408 0.8408 1.0372 1.0372 1.2811 1.2811 2.5335 2.5335 2.7327 2.7327 3.7036 3.7036 6.9458 6.9458 7.9655 7.9655 8.4873 8.4873 10.9456 10.9456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2720 0.1438 ( 4597 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0240 -11.0240 -10.9958 -10.9958 -10.9697 -10.9697 -7.6947 -7.6947 -7.4619 -7.4619 -3.4317 -3.4317 0.6226 0.6226 1.2437 1.2437 1.7891 1.7891 2.5850 2.5850 3.0530 3.0530 3.4710 3.4710 6.7164 6.7164 7.6873 7.6873 8.3099 8.3099 9.6623 9.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2720 0.4643 ( 4605 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0149 -11.0149 -10.9925 -10.9925 -10.9734 -10.9734 -7.9145 -7.9145 -7.5804 -7.5804 -3.1595 -3.1595 1.1510 1.1510 1.5634 1.5634 2.0662 2.0662 2.6878 2.6878 3.0817 3.0817 3.5732 3.5732 6.5316 6.5316 7.8252 7.8252 8.0341 8.0341 10.0812 10.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2720 0.7848 ( 4624 PWs) bands (ev): -13.5498 -13.5498 -13.5463 -13.5463 -11.0048 -11.0048 -10.9904 -10.9904 -10.9768 -10.9768 -8.0828 -8.0828 -7.7239 -7.7239 -2.9100 -2.9100 1.5986 1.5986 1.9983 1.9983 2.3823 2.3823 2.9223 2.9223 3.1063 3.1063 3.7579 3.7579 6.1692 6.1692 7.4887 7.4887 7.8902 7.8902 10.1441 10.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2720-0.8178 ( 4619 PWs) bands (ev): -13.5498 -13.5498 -13.5462 -13.5462 -11.0048 -11.0048 -10.9903 -10.9903 -10.9768 -10.9768 -8.0648 -8.0648 -7.7454 -7.7454 -2.9010 -2.9010 1.5219 1.5219 2.0020 2.0020 2.4638 2.4638 2.8614 2.8614 3.1970 3.1970 3.7753 3.7753 6.0991 6.0991 7.4513 7.4513 7.8830 7.8830 10.1353 10.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2720-0.4973 ( 4610 PWs) bands (ev): -13.5507 -13.5507 -13.5464 -13.5464 -11.0150 -11.0150 -10.9925 -10.9925 -10.9734 -10.9734 -7.8669 -7.8669 -7.6341 -7.6341 -3.1619 -3.1619 1.1678 1.1678 1.7022 1.7022 2.0341 2.0341 2.6908 2.6908 3.0493 3.0493 3.4539 3.4539 6.5215 6.5215 7.8953 7.8953 8.0404 8.0404 10.0098 10.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2720-0.1768 ( 4599 PWs) bands (ev): -13.5519 -13.5519 -13.5462 -13.5462 -11.0241 -11.0241 -10.9958 -10.9958 -10.9697 -10.9697 -7.6573 -7.6573 -7.5014 -7.5014 -3.4423 -3.4423 0.6583 0.6583 1.2909 1.2909 1.8334 1.8334 2.6105 2.6105 3.0099 3.0099 3.3186 3.3186 6.6850 6.6850 7.7669 7.7669 8.3262 8.3262 9.6332 9.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1604 0.8626 ( 4578 PWs) bands (ev): -13.5533 -13.5533 -13.5448 -13.5448 -11.0311 -11.0311 -10.9897 -10.9897 -10.9680 -10.9680 -7.6985 -7.6985 -7.4550 -7.4550 -3.4607 -3.4607 0.4190 0.4190 1.4689 1.4689 2.2721 2.2721 2.2789 2.2789 3.1068 3.1068 3.4748 3.4748 6.3457 6.3457 7.5347 7.5347 8.3066 8.3066 8.9846 8.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1604 1.1831 ( 4612 PWs) bands (ev): -13.5519 -13.5519 -13.5455 -13.5455 -11.0221 -11.0221 -10.9902 -10.9902 -10.9712 -10.9712 -7.8330 -7.8330 -7.5536 -7.5536 -3.2606 -3.2606 0.8036 0.8036 1.5884 1.5884 2.3002 2.3002 2.5215 2.5215 3.2050 3.2050 3.3750 3.3750 6.3830 6.3830 7.6084 7.6084 8.2617 8.2617 9.3031 9.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1604 1.5037 ( 4619 PWs) bands (ev): -13.5498 -13.5498 -13.5462 -13.5462 -11.0048 -11.0048 -10.9903 -10.9903 -10.9768 -10.9768 -8.0648 -8.0648 -7.7454 -7.7454 -2.9010 -2.9010 1.5219 1.5219 2.0020 2.0020 2.4638 2.4638 2.8614 2.8614 3.1970 3.1970 3.7753 3.7753 6.0991 6.0991 7.4513 7.4513 7.8830 7.8830 10.1353 10.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1604-0.0990 ( 4606 PWs) bands (ev): -13.5498 -13.5498 -13.5456 -13.5456 -11.0001 -11.0001 -10.9868 -10.9868 -10.9788 -10.9788 -8.1673 -8.1673 -7.8379 -7.8379 -2.7373 -2.7373 1.5811 1.5811 2.5667 2.5667 2.6085 2.6085 3.0414 3.0414 3.4305 3.4305 4.0710 4.0710 5.5069 5.5069 6.9972 6.9972 7.7390 7.7390 10.2029 10.2029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.8346 ev ! total energy = -201.91800968 Ry Harris-Foulkes estimate = -201.91800968 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.82402277 Ry hartree contribution = 52.64250762 Ry xc contribution = -63.82945456 Ry ewald contribution = -111.90703998 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file PbI2.save init_run : 3.96s CPU 4.14s WALL ( 1 calls) electrons : 104.59s CPU 105.97s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 3.79s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 86.73s CPU 87.91s WALL ( 8 calls) sum_band : 17.34s CPU 17.48s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.06s CPU 0.05s WALL ( 8 calls) newd : 0.48s CPU 0.48s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.16s WALL ( 1904 calls) cegterg : 83.38s CPU 84.15s WALL ( 896 calls) Called by sum_band: sum_band:bec : 3.10s CPU 2.69s WALL ( 896 calls) addusdens : 0.32s CPU 0.32s WALL ( 8 calls) Called by *egterg: h_psi : 70.78s CPU 71.64s WALL ( 3458 calls) s_psi : 1.64s CPU 1.55s WALL ( 3458 calls) g_psi : 0.09s CPU 0.08s WALL ( 2450 calls) cdiaghg : 10.30s CPU 10.29s WALL ( 3234 calls) cegterg:over : 1.28s CPU 1.20s WALL ( 2450 calls) cegterg:upda : 1.03s CPU 1.08s WALL ( 2450 calls) cegterg:last : 0.37s CPU 0.43s WALL ( 896 calls) cdiaghg:chol : 0.57s CPU 0.64s WALL ( 3234 calls) cdiaghg:inve : 0.24s CPU 0.23s WALL ( 3234 calls) cdiaghg:para : 0.71s CPU 0.66s WALL ( 6468 calls) Called by h_psi: h_psi:vloc : 67.01s CPU 67.81s WALL ( 3458 calls) h_psi:vnl : 3.67s CPU 3.74s WALL ( 3458 calls) add_vuspsi : 1.88s CPU 1.91s WALL ( 3458 calls) General routines calbec : 2.31s CPU 2.37s WALL ( 4354 calls) fft : 0.06s CPU 0.10s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 75.07s CPU 76.18s WALL ( 405048 calls) interpolate : 0.04s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 20.03s CPU 20.78s WALL ( 405354 calls) PWSCF : 1m53.99s CPU 1m59.34s WALL This run was terminated on: 11:20: 0 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=