Program PWSCF v.5.1.1 starts on 9Oct2015 at 19:44:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1158 499 81 Max 39 23 7 1161 512 85 Sum 1857 1059 323 55665 24179 3993 bravais-lattice index = 14 lattice parameter (alat) = 8.7216 a.u. unit-cell volume = 556.9433 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.721641 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.359831 celldm(5)= 0.359831 celldm(6)= 0.359831 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.359831 0.933018 0.000000 ) a(3) = ( 0.359831 0.246890 0.899760 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.385663 -0.294094 ) b(2) = ( 0.000000 1.071791 -0.294094 ) b(3) = ( 0.000000 0.000000 1.111408 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 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 0.1852347), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3704693), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5557040), wk = 0.0046296 k( 5) = ( 0.0000000 0.1786318 -0.0490157), wk = 0.0092593 k( 6) = ( 0.0000000 0.1786318 0.1362189), wk = 0.0092593 k( 7) = ( 0.0000000 0.1786318 0.3214536), wk = 0.0092593 k( 8) = ( 0.0000000 0.1786318 -0.6047197), wk = 0.0092593 k( 9) = ( 0.0000000 0.1786318 -0.4194851), wk = 0.0092593 k( 10) = ( 0.0000000 0.1786318 -0.2342504), wk = 0.0092593 k( 11) = ( 0.0000000 0.3572637 -0.0980315), wk = 0.0092593 k( 12) = ( 0.0000000 0.3572637 0.0872032), wk = 0.0092593 k( 13) = ( 0.0000000 0.3572637 0.2724378), wk = 0.0092593 k( 14) = ( 0.0000000 0.3572637 -0.6537355), wk = 0.0092593 k( 15) = ( 0.0000000 0.3572637 -0.4685008), wk = 0.0092593 k( 16) = ( 0.0000000 0.3572637 -0.2832661), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5358955 0.1470472), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5358955 0.3322819), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5358955 0.5175165), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5358955 -0.4086568), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0642772 -0.0490157), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0642772 0.1362189), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0642772 0.3214536), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0642772 -0.6047197), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0642772 -0.4194851), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0642772 -0.2342504), wk = 0.0092593 k( 27) = ( 0.1666667 0.1143546 -0.0980315), wk = 0.0092593 k( 28) = ( 0.1666667 0.1143546 0.0872032), wk = 0.0092593 k( 29) = ( 0.1666667 0.1143546 0.2724378), wk = 0.0092593 k( 30) = ( 0.1666667 0.1143546 -0.6537355), wk = 0.0092593 k( 31) = ( 0.1666667 0.1143546 -0.4685008), wk = 0.0092593 k( 32) = ( 0.1666667 0.1143546 -0.2832661), wk = 0.0092593 k( 33) = ( 0.1666667 0.2929865 -0.1470472), wk = 0.0092593 k( 34) = ( 0.1666667 0.2929865 0.0381874), wk = 0.0092593 k( 35) = ( 0.1666667 0.2929865 0.2234221), wk = 0.0092593 k( 36) = ( 0.1666667 0.2929865 -0.7027512), wk = 0.0092593 k( 37) = ( 0.1666667 0.2929865 -0.5175165), wk = 0.0092593 k( 38) = ( 0.1666667 0.2929865 -0.3322819), wk = 0.0092593 k( 39) = ( 0.1666667 -0.6001728 0.0980315), wk = 0.0092593 k( 40) = ( 0.1666667 -0.6001728 0.2832661), wk = 0.0092593 k( 41) = ( 0.1666667 -0.6001728 0.4685008), wk = 0.0092593 k( 42) = ( 0.1666667 -0.6001728 -0.4576725), wk = 0.0092593 k( 43) = ( 0.1666667 -0.6001728 -0.2724378), wk = 0.0092593 k( 44) = ( 0.1666667 -0.6001728 -0.0872032), wk = 0.0092593 k( 45) = ( 0.1666667 -0.4215409 0.0490157), wk = 0.0092593 k( 46) = ( 0.1666667 -0.4215409 0.2342504), wk = 0.0092593 k( 47) = ( 0.1666667 -0.4215409 0.4194851), wk = 0.0092593 k( 48) = ( 0.1666667 -0.4215409 -0.5066882), wk = 0.0092593 k( 49) = ( 0.1666667 -0.4215409 -0.3214536), wk = 0.0092593 k( 50) = ( 0.1666667 -0.4215409 -0.1362189), wk = 0.0092593 k( 51) = ( 0.1666667 -0.2429091 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.2429091 0.1852347), wk = 0.0092593 k( 53) = ( 0.1666667 -0.2429091 0.3704693), wk = 0.0092593 k( 54) = ( 0.1666667 -0.2429091 -0.5557040), wk = 0.0092593 k( 55) = ( 0.1666667 -0.2429091 -0.3704693), wk = 0.0092593 k( 56) = ( 0.1666667 -0.2429091 -0.1852347), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1285544 -0.0980315), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1285544 0.0872032), wk = 0.0092593 k( 59) = ( 0.3333333 -0.1285544 0.2724378), wk = 0.0092593 k( 60) = ( 0.3333333 -0.1285544 -0.6537355), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1285544 -0.4685008), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1285544 -0.2832661), wk = 0.0092593 k( 63) = ( 0.3333333 0.0500774 -0.1470472), wk = 0.0092593 k( 64) = ( 0.3333333 0.0500774 0.0381874), wk = 0.0092593 k( 65) = ( 0.3333333 0.0500774 0.2234221), wk = 0.0092593 k( 66) = ( 0.3333333 0.0500774 -0.7027512), wk = 0.0092593 k( 67) = ( 0.3333333 0.0500774 -0.5175165), wk = 0.0092593 k( 68) = ( 0.3333333 0.0500774 -0.3322819), wk = 0.0092593 k( 69) = ( 0.3333333 0.2287093 -0.1960630), wk = 0.0092593 k( 70) = ( 0.3333333 0.2287093 -0.0108283), wk = 0.0092593 k( 71) = ( 0.3333333 0.2287093 0.1744064), wk = 0.0092593 k( 72) = ( 0.3333333 0.2287093 -0.7517669), wk = 0.0092593 k( 73) = ( 0.3333333 0.2287093 -0.5665323), wk = 0.0092593 k( 74) = ( 0.3333333 0.2287093 -0.3812976), wk = 0.0092593 k( 75) = ( 0.3333333 -0.6644500 0.0490157), wk = 0.0092593 k( 76) = ( 0.3333333 -0.6644500 0.2342504), wk = 0.0092593 k( 77) = ( 0.3333333 -0.6644500 0.4194851), wk = 0.0092593 k( 78) = ( 0.3333333 -0.6644500 -0.5066882), wk = 0.0092593 k( 79) = ( 0.3333333 -0.6644500 -0.3214536), wk = 0.0092593 k( 80) = ( 0.3333333 -0.6644500 -0.1362189), wk = 0.0092593 k( 81) = ( 0.3333333 -0.4858181 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.4858181 0.1852347), wk = 0.0092593 k( 83) = ( 0.3333333 -0.4858181 0.3704693), wk = 0.0092593 k( 84) = ( 0.3333333 -0.4858181 -0.5557040), wk = 0.0092593 k( 85) = ( 0.3333333 -0.4858181 -0.3704693), wk = 0.0092593 k( 86) = ( 0.3333333 -0.4858181 -0.1852347), wk = 0.0092593 k( 87) = ( 0.3333333 -0.3071863 -0.0490157), wk = 0.0092593 k( 88) = ( 0.3333333 -0.3071863 0.1362189), wk = 0.0092593 k( 89) = ( 0.3333333 -0.3071863 0.3214536), wk = 0.0092593 k( 90) = ( 0.3333333 -0.3071863 -0.6047197), wk = 0.0092593 k( 91) = ( 0.3333333 -0.3071863 -0.4194851), wk = 0.0092593 k( 92) = ( 0.3333333 -0.3071863 -0.2342504), wk = 0.0092593 k( 93) = ( -0.5000000 0.1928316 0.1470472), wk = 0.0046296 k( 94) = ( -0.5000000 0.1928316 0.3322819), wk = 0.0092593 k( 95) = ( -0.5000000 0.1928316 0.5175165), wk = 0.0092593 k( 96) = ( -0.5000000 0.1928316 -0.4086568), wk = 0.0046296 k( 97) = ( -0.5000000 0.3714635 0.0980315), wk = 0.0092593 k( 98) = ( -0.5000000 0.3714635 0.2832661), wk = 0.0092593 k( 99) = ( -0.5000000 0.3714635 0.4685008), wk = 0.0092593 k( 100) = ( -0.5000000 0.3714635 -0.4576725), wk = 0.0092593 k( 101) = ( -0.5000000 0.3714635 -0.2724378), wk = 0.0092593 k( 102) = ( -0.5000000 0.3714635 -0.0872032), wk = 0.0092593 k( 103) = ( -0.5000000 0.5500953 0.0490157), wk = 0.0092593 k( 104) = ( -0.5000000 0.5500953 0.2342504), wk = 0.0092593 k( 105) = ( -0.5000000 0.5500953 0.4194851), wk = 0.0092593 k( 106) = ( -0.5000000 0.5500953 -0.5066882), wk = 0.0092593 k( 107) = ( -0.5000000 0.5500953 -0.3214536), wk = 0.0092593 k( 108) = ( -0.5000000 0.5500953 -0.1362189), wk = 0.0092593 k( 109) = ( -0.5000000 -0.3430639 0.2940944), wk = 0.0046296 k( 110) = ( -0.5000000 -0.3430639 0.4793291), wk = 0.0092593 k( 111) = ( -0.5000000 -0.3430639 0.6645638), wk = 0.0092593 k( 112) = ( -0.5000000 -0.3430639 -0.2616096), 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: 55665 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24179 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 138, 40) NL pseudopotentials 0.10 Mb ( 69, 91) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1160) G-vector shells 0.01 Mb ( 997) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 138, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.11 Mb ( 91, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 31.98292, renormalised to 32.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 366.4 secs per-process dynamical memory: 50.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 401.1 secs total energy = -172.66691738 Ry Harris-Foulkes estimate = -173.08245997 Ry estimated scf accuracy < 1.02222713 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 2.6 total cpu time spent up to now is 670.5 secs total energy = -172.65512050 Ry Harris-Foulkes estimate = -172.74991764 Ry estimated scf accuracy < 0.18923063 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 5.5 total cpu time spent up to now is 1114.6 secs total energy = -172.76238918 Ry Harris-Foulkes estimate = -172.82765339 Ry estimated scf accuracy < 0.14935014 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 1.2 total cpu time spent up to now is 1125.4 secs total energy = -172.76152193 Ry Harris-Foulkes estimate = -172.77576797 Ry estimated scf accuracy < 0.03008505 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 4.4 total cpu time spent up to now is 1149.7 secs total energy = -172.79431675 Ry Harris-Foulkes estimate = -172.83457142 Ry estimated scf accuracy < 0.15227289 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 2.8 total cpu time spent up to now is 1162.9 secs total energy = -172.77284264 Ry Harris-Foulkes estimate = -172.79843904 Ry estimated scf accuracy < 0.06276073 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1181.0 secs total energy = -172.79012883 Ry Harris-Foulkes estimate = -172.79010408 Ry estimated scf accuracy < 0.00029678 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.27E-07, avg # of iterations = 5.7 total cpu time spent up to now is 1207.4 secs total energy = -172.79012613 Ry Harris-Foulkes estimate = -172.79033263 Ry estimated scf accuracy < 0.00069565 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1220.2 secs total energy = -172.79012608 Ry Harris-Foulkes estimate = -172.79015413 Ry estimated scf accuracy < 0.00022537 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.04E-07, avg # of iterations = 3.3 total cpu time spent up to now is 1234.6 secs total energy = -172.79012882 Ry Harris-Foulkes estimate = -172.79015287 Ry estimated scf accuracy < 0.00007501 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1249.3 secs total energy = -172.79014395 Ry Harris-Foulkes estimate = -172.79014333 Ry estimated scf accuracy < 0.00000644 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.8 total cpu time spent up to now is 1268.0 secs total energy = -172.79014455 Ry Harris-Foulkes estimate = -172.79014589 Ry estimated scf accuracy < 0.00000379 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.2 total cpu time spent up to now is 1278.8 secs total energy = -172.79014450 Ry Harris-Foulkes estimate = -172.79014476 Ry estimated scf accuracy < 0.00000096 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 3.1 total cpu time spent up to now is 1296.5 secs total energy = -172.79014493 Ry Harris-Foulkes estimate = -172.79014494 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.51E-11, avg # of iterations = 3.1 total cpu time spent up to now is 1312.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3045 PWs) bands (ev): -20.7371 -20.7371 -17.5967 -17.5967 -14.0193 -14.0193 -14.0164 -14.0164 -7.2545 -7.2545 -5.2900 -5.2900 -5.2164 -5.2164 -2.3911 -2.3911 -1.0370 -1.0370 -1.0357 -1.0357 -1.0268 -1.0268 3.0177 3.0177 3.0253 3.0253 3.3318 3.3318 3.3843 3.3843 5.3170 5.3170 9.1028 9.1028 10.4585 10.4585 11.1160 11.1160 11.1663 11.1663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1852 ( 3033 PWs) bands (ev): -20.7248 -20.7248 -17.6129 -17.6127 -14.0243 -14.0230 -14.0163 -14.0162 -7.2994 -7.2557 -5.3921 -5.3108 -5.2399 -5.2309 -2.2684 -2.2033 -1.1581 -1.1568 -0.9515 -0.9495 -0.9327 -0.9262 2.9924 2.9925 3.1030 3.1226 3.1682 3.1859 3.4014 3.4015 5.1647 5.1659 9.4416 9.4526 10.4957 10.5329 11.3045 11.3079 11.3557 11.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3705 ( 3040 PWs) bands (ev): -20.6997 -20.6997 -17.6455 -17.6454 -14.0353 -14.0341 -14.0138 -14.0138 -7.3444 -7.3021 -5.4885 -5.4168 -5.2893 -5.2782 -1.9389 -1.8665 -1.2686 -1.2681 -0.9007 -0.8779 -0.7634 -0.7631 2.7879 2.7988 2.9097 2.9100 3.3355 3.3475 3.4935 3.4943 4.8802 4.8815 10.1398 10.1458 10.6935 10.7188 11.5350 11.5449 11.7183 11.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5557 ( 3022 PWs) bands (ev): -20.6870 -20.6870 -17.6620 -17.6620 -14.0402 -14.0402 -14.0124 -14.0124 -7.3459 -7.3459 -5.4972 -5.4972 -5.3092 -5.3092 -1.7240 -1.7240 -1.2896 -1.2896 -0.9100 -0.9100 -0.6655 -0.6655 2.6168 2.6168 2.8519 2.8519 3.4462 3.4462 3.5512 3.5512 4.7460 4.7460 10.3022 10.3022 11.1115 11.1115 11.6286 11.6286 11.9361 11.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1786-0.0490 ( 3033 PWs) bands (ev): -20.7248 -20.7248 -17.6129 -17.6127 -14.0243 -14.0230 -14.0163 -14.0162 -7.2994 -7.2557 -5.3921 -5.3108 -5.2399 -5.2309 -2.2684 -2.2033 -1.1581 -1.1568 -0.9515 -0.9495 -0.9327 -0.9262 2.9924 2.9925 3.1030 3.1226 3.1682 3.1859 3.4014 3.4015 5.1647 5.1659 9.4416 9.4526 10.4957 10.5329 11.3045 11.3079 11.3557 11.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1786 0.1362 ( 3042 PWs) bands (ev): -20.7188 -20.7188 -17.6152 -17.6151 -14.0282 -14.0280 -14.0204 -14.0199 -7.3074 -7.2702 -5.4164 -5.3322 -5.2566 -5.2499 -2.2602 -2.2062 -1.1495 -1.1444 -0.9404 -0.9384 -0.9186 -0.9104 2.9472 2.9574 3.0836 3.0838 3.3130 3.3189 3.3910 3.3946 5.1838 5.1848 9.4313 9.4411 10.6735 10.7136 11.3397 11.3508 11.4045 11.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1786 0.3215 ( 3037 PWs) bands (ev): -20.6979 -20.6979 -17.6360 -17.6359 -14.0480 -14.0454 -14.0230 -14.0215 -7.3420 -7.2973 -5.4821 -5.4092 -5.3013 -5.2712 -2.0669 -2.0026 -1.2399 -1.2302 -0.9113 -0.8803 -0.7817 -0.7691 2.8447 2.8527 3.1156 3.1332 3.2545 3.2718 3.4512 3.4593 4.9928 4.9938 9.8504 9.8571 10.9280 10.9478 11.4599 11.5025 11.7073 11.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1786-0.6047 ( 3027 PWs) bands (ev): -20.6828 -20.6828 -17.6546 -17.6544 -14.0644 -14.0621 -14.0183 -14.0177 -7.3543 -7.3227 -5.4920 -5.4564 -5.3338 -5.3106 -1.8342 -1.7895 -1.2823 -1.2701 -0.9676 -0.9242 -0.6486 -0.6260 2.7096 2.7266 2.9526 2.9619 3.4042 3.4483 3.4660 3.4994 4.7885 4.7899 10.1854 10.1963 11.1960 11.2100 11.4036 11.4714 11.9836 12.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1786-0.4195 ( 3037 PWs) bands (ev): -20.6889 -20.6889 -17.6519 -17.6517 -14.0589 -14.0580 -14.0149 -14.0146 -7.3319 -7.3223 -5.4531 -5.4160 -5.3317 -5.3207 -1.8585 -1.8051 -1.2385 -1.2263 -0.9674 -0.9549 -0.6840 -0.6621 2.6300 2.6355 3.0320 3.0462 3.3677 3.3759 3.4697 3.4857 4.7653 4.7662 10.2631 10.2774 11.0114 11.0313 11.4228 11.4562 11.8762 11.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1786-0.2343 ( 3041 PWs) bands (ev): -20.7100 -20.7100 -17.6310 -17.6308 -14.0375 -14.0362 -14.0164 -14.0150 -7.3173 -7.2767 -5.4309 -5.3175 -5.2924 -5.2707 -2.0908 -2.0093 -1.1989 -1.1973 -0.9289 -0.9142 -0.8444 -0.8325 2.8016 2.8085 3.1403 3.1800 3.2193 3.2375 3.3643 3.3827 4.9517 4.9527 9.9910 10.0162 10.4388 10.4898 11.4545 11.5244 11.6255 11.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3573-0.0980 ( 3040 PWs) bands (ev): -20.6997 -20.6997 -17.6455 -17.6454 -14.0353 -14.0341 -14.0138 -14.0138 -7.3444 -7.3021 -5.4885 -5.4168 -5.2893 -5.2782 -1.9389 -1.8665 -1.2686 -1.2681 -0.9007 -0.8779 -0.7634 -0.7631 2.7879 2.7988 2.9097 2.9100 3.3355 3.3475 3.4935 3.4943 4.8802 4.8815 10.1398 10.1458 10.6935 10.7188 11.5350 11.5449 11.7183 11.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3573 0.0872 ( 3037 PWs) bands (ev): -20.6979 -20.6979 -17.6360 -17.6359 -14.0480 -14.0454 -14.0230 -14.0215 -7.3420 -7.2973 -5.4821 -5.4092 -5.3013 -5.2712 -2.0669 -2.0026 -1.2399 -1.2302 -0.9113 -0.8803 -0.7817 -0.7691 2.8447 2.8527 3.1156 3.1332 3.2545 3.2718 3.4512 3.4593 4.9928 4.9938 9.8504 9.8571 10.9280 10.9478 11.4599 11.5025 11.7073 11.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3573 0.2724 ( 3034 PWs) bands (ev): -20.6852 -20.6852 -17.6328 -17.6328 -14.0660 -14.0660 -14.0481 -14.0480 -7.3324 -7.3091 -5.4707 -5.4092 -5.3133 -5.3034 -2.1148 -2.0755 -1.1824 -1.1536 -0.9187 -0.8876 -0.7783 -0.7779 2.9096 2.9289 3.2054 3.2088 3.2432 3.2656 3.4338 3.4344 5.0194 5.0200 9.7924 9.7954 11.2457 11.2747 11.4753 11.4861 11.9270 11.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3573-0.6537 ( 3028 PWs) bands (ev): -20.6742 -20.6742 -17.6394 -17.6392 -14.0981 -14.0944 -14.0433 -14.0412 -7.3404 -7.3097 -5.4529 -5.4200 -5.3608 -5.3089 -2.0205 -1.9862 -1.1957 -1.1612 -1.0120 -0.9665 -0.6747 -0.6488 2.8841 2.9054 3.1450 3.1535 3.3028 3.3450 3.4210 3.4512 4.9088 4.9112 9.9659 9.9685 11.1609 11.1799 11.6324 11.6996 12.0879 12.1291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3573-0.4685 ( 3027 PWs) bands (ev): -20.6761 -20.6761 -17.6489 -17.6486 -14.0948 -14.0917 -14.0254 -14.0243 -7.3419 -7.3138 -5.4143 -5.4069 -5.3865 -5.3508 -1.8803 -1.8470 -1.2135 -1.2052 -1.0427 -1.0237 -0.6165 -0.5834 2.7385 2.7570 3.1287 3.1365 3.2716 3.2797 3.4998 3.5129 4.7715 4.7748 10.1634 10.1730 11.2815 11.3208 11.3784 11.4600 12.0991 12.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3573-0.2833 ( 3037 PWs) bands (ev): -20.6889 -20.6889 -17.6519 -17.6517 -14.0589 -14.0580 -14.0149 -14.0146 -7.3319 -7.3223 -5.4531 -5.4160 -5.3317 -5.3207 -1.8585 -1.8051 -1.2385 -1.2263 -0.9674 -0.9549 -0.6840 -0.6621 2.6300 2.6355 3.0320 3.0462 3.3677 3.3759 3.4697 3.4857 4.7653 4.7662 10.2631 10.2774 11.0114 11.0313 11.4228 11.4562 11.8762 11.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5359 0.1470 ( 3022 PWs) bands (ev): -20.6870 -20.6870 -17.6620 -17.6620 -14.0403 -14.0403 -14.0124 -14.0124 -7.3459 -7.3459 -5.4972 -5.4972 -5.3092 -5.3092 -1.7240 -1.7240 -1.2896 -1.2896 -0.9100 -0.9100 -0.6655 -0.6655 2.6168 2.6168 2.8519 2.8519 3.4462 3.4462 3.5512 3.5512 4.7460 4.7460 10.3022 10.3022 11.1115 11.1115 11.6286 11.6286 11.9361 11.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5359 0.3323 ( 3027 PWs) bands (ev): -20.6828 -20.6828 -17.6546 -17.6544 -14.0644 -14.0621 -14.0183 -14.0177 -7.3543 -7.3227 -5.4920 -5.4564 -5.3338 -5.3106 -1.8342 -1.7895 -1.2823 -1.2701 -0.9676 -0.9242 -0.6486 -0.6260 2.7096 2.7266 2.9526 2.9619 3.4042 3.4483 3.4660 3.4994 4.7885 4.7899 10.1854 10.1963 11.1960 11.2100 11.4036 11.4714 11.9836 12.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5359 0.5175 ( 3028 PWs) bands (ev): -20.6742 -20.6742 -17.6394 -17.6392 -14.0981 -14.0944 -14.0433 -14.0412 -7.3404 -7.3097 -5.4529 -5.4200 -5.3608 -5.3089 -2.0205 -1.9862 -1.1957 -1.1612 -1.0120 -0.9665 -0.6747 -0.6488 2.8841 2.9054 3.1450 3.1535 3.3028 3.3450 3.4210 3.4512 4.9088 4.9112 9.9659 9.9685 11.1609 11.1799 11.6324 11.6996 12.0879 12.1291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5359-0.4087 ( 3016 PWs) bands (ev): -20.6699 -20.6699 -17.6316 -17.6316 -14.1087 -14.1087 -14.0583 -14.0583 -7.3191 -7.3191 -5.4332 -5.4332 -5.3229 -5.3229 -2.0981 -2.0981 -1.0912 -1.0912 -1.0067 -1.0067 -0.7170 -0.7170 2.9591 2.9591 3.2181 3.2181 3.2733 3.2733 3.4563 3.4563 4.9878 4.9878 9.9002 9.9002 10.9419 10.9419 12.0640 12.0640 12.2645 12.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0643-0.0490 ( 3033 PWs) bands (ev): -20.7248 -20.7248 -17.6129 -17.6127 -14.0243 -14.0230 -14.0164 -14.0162 -7.2994 -7.2557 -5.3921 -5.3108 -5.2399 -5.2309 -2.2684 -2.2033 -1.1581 -1.1568 -0.9515 -0.9495 -0.9327 -0.9262 2.9924 2.9925 3.1030 3.1226 3.1682 3.1859 3.4014 3.4015 5.1647 5.1659 9.4416 9.4526 10.4957 10.5329 11.3045 11.3079 11.3557 11.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0643 0.1362 ( 3042 PWs) bands (ev): -20.7188 -20.7188 -17.6152 -17.6151 -14.0282 -14.0280 -14.0204 -14.0199 -7.3074 -7.2702 -5.4164 -5.3322 -5.2566 -5.2499 -2.2602 -2.2062 -1.1495 -1.1444 -0.9404 -0.9384 -0.9186 -0.9104 2.9472 2.9574 3.0836 3.0838 3.3130 3.3189 3.3910 3.3946 5.1838 5.1848 9.4313 9.4411 10.6735 10.7136 11.3397 11.3508 11.4045 11.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0643 0.3215 ( 3037 PWs) bands (ev): -20.6979 -20.6979 -17.6360 -17.6359 -14.0480 -14.0454 -14.0230 -14.0215 -7.3420 -7.2973 -5.4821 -5.4092 -5.3013 -5.2712 -2.0669 -2.0026 -1.2399 -1.2302 -0.9113 -0.8803 -0.7817 -0.7691 2.8447 2.8527 3.1156 3.1332 3.2545 3.2718 3.4512 3.4593 4.9928 4.9938 9.8504 9.8571 10.9280 10.9478 11.4599 11.5025 11.7073 11.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0643-0.6047 ( 3027 PWs) bands (ev): -20.6828 -20.6828 -17.6546 -17.6544 -14.0644 -14.0621 -14.0183 -14.0177 -7.3543 -7.3227 -5.4920 -5.4564 -5.3338 -5.3106 -1.8342 -1.7895 -1.2823 -1.2701 -0.9676 -0.9242 -0.6486 -0.6260 2.7096 2.7266 2.9526 2.9619 3.4042 3.4483 3.4660 3.4994 4.7885 4.7899 10.1854 10.1963 11.1960 11.2100 11.4036 11.4714 11.9836 12.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0643-0.4195 ( 3037 PWs) bands (ev): -20.6889 -20.6889 -17.6519 -17.6517 -14.0589 -14.0580 -14.0149 -14.0146 -7.3319 -7.3223 -5.4531 -5.4160 -5.3317 -5.3207 -1.8586 -1.8051 -1.2385 -1.2263 -0.9674 -0.9549 -0.6840 -0.6621 2.6300 2.6355 3.0320 3.0462 3.3677 3.3759 3.4697 3.4857 4.7653 4.7662 10.2631 10.2774 11.0114 11.0313 11.4228 11.4563 11.8762 11.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0643-0.2343 ( 3041 PWs) bands (ev): -20.7100 -20.7100 -17.6310 -17.6308 -14.0375 -14.0362 -14.0164 -14.0150 -7.3173 -7.2767 -5.4309 -5.3175 -5.2924 -5.2707 -2.0908 -2.0093 -1.1989 -1.1973 -0.9289 -0.9142 -0.8444 -0.8325 2.8016 2.8085 3.1403 3.1800 3.2193 3.2375 3.3643 3.3827 4.9517 4.9527 9.9910 10.0162 10.4388 10.4898 11.4545 11.5244 11.6255 11.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-0.0980 ( 3042 PWs) bands (ev): -20.7188 -20.7188 -17.6152 -17.6151 -14.0282 -14.0280 -14.0204 -14.0199 -7.3074 -7.2702 -5.4164 -5.3322 -5.2566 -5.2499 -2.2602 -2.2062 -1.1495 -1.1444 -0.9404 -0.9384 -0.9186 -0.9104 2.9472 2.9574 3.0836 3.0838 3.3130 3.3189 3.3910 3.3946 5.1838 5.1848 9.4313 9.4411 10.6735 10.7136 11.3397 11.3508 11.4045 11.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144 0.0872 ( 3042 PWs) bands (ev): -20.7175 -20.7175 -17.6137 -17.6137 -14.0213 -14.0213 -14.0189 -14.0189 -7.3054 -7.3054 -5.3997 -5.3997 -5.2942 -5.2939 -2.2668 -2.2668 -1.1510 -1.1510 -0.9252 -0.9252 -0.9150 -0.9137 2.9601 2.9601 2.9675 2.9684 3.4630 3.4630 3.5162 3.5203 5.3332 5.3332 9.1956 9.1956 11.1357 11.1357 11.2132 11.2395 11.2968 11.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144 0.2724 ( 3031 PWs) bands (ev): -20.6990 -20.6990 -17.6325 -17.6325 -14.0393 -14.0377 -14.0142 -14.0141 -7.3627 -7.3173 -5.5182 -5.4624 -5.3242 -5.3055 -2.1196 -2.0808 -1.2676 -1.2569 -0.8716 -0.8436 -0.7882 -0.7858 2.9004 2.9011 3.0815 3.0964 3.3434 3.3441 3.5602 3.5613 5.2018 5.2030 9.5423 9.5429 11.0759 11.0818 11.4717 11.4785 11.6789 11.6899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-0.6537 ( 3016 PWs) bands (ev): -20.6815 -20.6815 -17.6530 -17.6530 -14.0581 -14.0558 -14.0161 -14.0161 -7.3847 -7.3299 -5.5598 -5.5014 -5.3327 -5.3139 -1.8821 -1.8375 -1.3310 -1.3172 -0.8935 -0.8313 -0.6668 -0.6643 2.8854 2.8892 2.8958 2.9203 3.3543 3.3645 3.5732 3.5757 4.9385 4.9397 9.9922 10.0000 11.0542 11.0572 11.5808 11.6166 11.8704 11.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-0.4685 ( 3036 PWs) bands (ev): -20.6828 -20.6828 -17.6544 -17.6543 -14.0582 -14.0565 -14.0240 -14.0240 -7.3494 -7.3290 -5.4775 -5.4683 -5.3276 -5.3276 -1.8288 -1.8228 -1.2319 -1.2293 -0.9391 -0.9041 -0.6782 -0.6776 2.6577 2.6675 2.9694 2.9702 3.4106 3.4443 3.5101 3.5176 4.8021 4.8023 10.1040 10.1159 11.0616 11.0707 11.6732 11.7052 11.9951 12.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1144-0.2833 ( 3044 PWs) bands (ev): -20.7016 -20.7016 -17.6354 -17.6352 -14.0392 -14.0392 -14.0298 -14.0297 -7.3183 -7.2919 -5.4382 -5.3363 -5.3152 -5.2834 -2.0544 -1.9886 -1.1842 -1.1707 -0.9156 -0.9057 -0.8192 -0.8186 2.7670 2.7686 3.1186 3.1201 3.3023 3.3277 3.3738 3.3779 4.9172 4.9181 9.9965 10.0079 10.6496 10.6913 11.6092 11.6276 11.7519 11.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2930-0.1470 ( 3037 PWs) bands (ev): -20.6979 -20.6979 -17.6360 -17.6359 -14.0480 -14.0454 -14.0230 -14.0215 -7.3420 -7.2973 -5.4821 -5.4092 -5.3013 -5.2712 -2.0669 -2.0026 -1.2399 -1.2302 -0.9113 -0.8803 -0.7817 -0.7691 2.8447 2.8527 3.1156 3.1332 3.2545 3.2718 3.4512 3.4593 4.9928 4.9938 9.8504 9.8571 10.9280 10.9478 11.4599 11.5025 11.7073 11.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2930 0.0382 ( 3031 PWs) bands (ev): -20.6990 -20.6990 -17.6325 -17.6325 -14.0393 -14.0377 -14.0142 -14.0141 -7.3627 -7.3173 -5.5182 -5.4624 -5.3242 -5.3055 -2.1196 -2.0808 -1.2676 -1.2569 -0.8716 -0.8436 -0.7882 -0.7858 2.9004 2.9011 3.0815 3.0964 3.3434 3.3441 3.5602 3.5613 5.2018 5.2030 9.5423 9.5429 11.0759 11.0818 11.4717 11.4785 11.6789 11.6899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2930 0.2234 ( 3026 PWs) bands (ev): -20.6869 -20.6869 -17.6374 -17.6373 -14.0374 -14.0371 -14.0322 -14.0318 -7.3779 -7.3445 -5.5496 -5.4906 -5.3705 -5.3649 -2.0895 -2.0725 -1.2893 -1.2712 -0.8132 -0.7973 -0.7629 -0.7623 2.9511 2.9580 3.0811 3.0812 3.4433 3.4441 3.5406 3.5457 5.2423 5.2431 9.5929 9.5939 11.2217 11.2375 11.5674 11.5774 11.7574 11.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2930-0.7028 ( 3019 PWs) bands (ev): -20.6736 -20.6736 -17.6460 -17.6457 -14.0718 -14.0687 -14.0323 -14.0311 -7.3886 -7.3383 -5.5591 -5.4985 -5.3790 -5.3566 -1.9815 -1.9567 -1.3021 -1.2718 -0.8948 -0.8397 -0.6716 -0.6581 2.9664 2.9817 3.1025 3.1312 3.3214 3.3413 3.5256 3.5360 5.0761 5.0776 9.8616 9.8653 11.1214 11.1320 11.6505 11.6832 11.9303 11.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2930-0.5175 ( 3032 PWs) bands (ev): -20.6724 -20.6724 -17.6494 -17.6491 -14.0908 -14.0876 -14.0295 -14.0283 -7.3651 -7.3212 -5.4967 -5.4490 -5.3613 -5.3531 -1.8954 -1.8709 -1.2292 -1.2241 -0.9949 -0.9485 -0.6337 -0.6085 2.8041 2.8287 3.0558 3.0614 3.3673 3.3925 3.4959 3.5134 4.8678 4.8704 10.0541 10.0634 11.0891 11.1006 11.5317 11.5756 12.1287 12.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2930-0.3323 ( 3039 PWs) bands (ev): -20.6847 -20.6846 -17.6443 -17.6441 -14.0755 -14.0732 -14.0280 -14.0268 -7.3293 -7.3118 -5.4296 -5.3929 -5.3553 -5.3190 -1.9535 -1.9066 -1.2134 -1.1865 -0.9717 -0.9488 -0.6973 -0.6744 2.6977 2.7077 3.2076 3.2144 3.2590 3.2708 3.4383 3.4602 4.8230 4.8244 10.0805 10.0865 11.0770 11.1048 11.5279 11.5767 11.9603 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6002 0.0980 ( 3027 PWs) bands (ev): -20.6828 -20.6828 -17.6546 -17.6544 -14.0644 -14.0621 -14.0183 -14.0177 -7.3543 -7.3227 -5.4920 -5.4564 -5.3338 -5.3106 -1.8342 -1.7895 -1.2823 -1.2701 -0.9676 -0.9242 -0.6486 -0.6260 2.7096 2.7266 2.9526 2.9619 3.4042 3.4483 3.4660 3.4994 4.7885 4.7899 10.1854 10.1963 11.1960 11.2100 11.4036 11.4714 11.9836 12.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6002 0.2833 ( 3016 PWs) bands (ev): -20.6815 -20.6815 -17.6530 -17.6530 -14.0581 -14.0558 -14.0161 -14.0161 -7.3847 -7.3299 -5.5598 -5.5014 -5.3327 -5.3139 -1.8821 -1.8375 -1.3310 -1.3172 -0.8935 -0.8313 -0.6668 -0.6643 2.8854 2.8892 2.8958 2.9203 3.3543 3.3645 3.5732 3.5757 4.9385 4.9397 9.9922 10.0000 11.0542 11.0572 11.5807 11.6166 11.8704 11.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6002 0.4685 ( 3019 PWs) bands (ev): -20.6736 -20.6736 -17.6460 -17.6457 -14.0718 -14.0687 -14.0323 -14.0311 -7.3886 -7.3383 -5.5591 -5.4985 -5.3790 -5.3566 -1.9815 -1.9567 -1.3021 -1.2718 -0.8948 -0.8397 -0.6716 -0.6581 2.9664 2.9817 3.1025 3.1312 3.3214 3.3413 3.5256 3.5360 5.0761 5.0776 9.8616 9.8653 11.1214 11.1320 11.6505 11.6832 11.9303 11.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6002-0.4577 ( 3025 PWs) bands (ev): -20.6669 -20.6669 -17.6403 -17.6401 -14.0890 -14.0877 -14.0505 -14.0504 -7.3722 -7.3339 -5.5217 -5.4509 -5.4016 -5.3815 -2.0298 -2.0202 -1.2204 -1.1868 -0.9383 -0.8902 -0.6853 -0.6845 3.0205 3.0614 3.1973 3.2003 3.2648 3.2792 3.5071 3.5111 5.0842 5.0850 9.8818 9.8857 10.9908 11.0139 11.9012 11.9382 12.0001 12.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6002-0.2724 ( 3028 PWs) bands (ev): -20.6681 -20.6681 -17.6418 -17.6415 -14.1076 -14.1041 -14.0418 -14.0400 -7.3570 -7.3155 -5.4735 -5.4165 -5.3922 -5.3535 -1.9825 -1.9607 -1.1795 -1.1677 -1.0152 -0.9912 -0.6501 -0.6234 2.8951 2.9197 3.1594 3.1749 3.3015 3.3263 3.4753 3.4912 4.9299 4.9328 10.0170 10.0216 10.9742 11.0035 11.6644 11.7182 12.2157 12.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6002-0.0872 ( 3026 PWs) bands (ev): -20.6761 -20.6761 -17.6489 -17.6486 -14.0947 -14.0916 -14.0255 -14.0244 -7.3424 -7.3132 -5.4131 -5.4054 -5.3885 -5.3517 -1.8801 -1.8469 -1.2394 -1.2070 -1.0230 -1.0025 -0.6219 -0.5896 2.7346 2.7524 3.1294 3.1369 3.2686 3.2776 3.5062 3.5172 4.7710 4.7745 10.1898 10.1992 11.2310 11.2562 11.3875 11.4624 12.0650 12.1237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4215 0.0490 ( 3037 PWs) bands (ev): -20.6889 -20.6889 -17.6519 -17.6517 -14.0589 -14.0580 -14.0149 -14.0146 -7.3319 -7.3223 -5.4531 -5.4160 -5.3317 -5.3207 -1.8586 -1.8051 -1.2385 -1.2263 -0.9674 -0.9549 -0.6840 -0.6621 2.6300 2.6355 3.0320 3.0462 3.3677 3.3759 3.4697 3.4857 4.7653 4.7662 10.2631 10.2774 11.0114 11.0313 11.4228 11.4563 11.8762 11.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4215 0.2343 ( 3036 PWs) bands (ev): -20.6828 -20.6828 -17.6544 -17.6543 -14.0582 -14.0565 -14.0240 -14.0240 -7.3494 -7.3290 -5.4775 -5.4683 -5.3276 -5.3276 -1.8288 -1.8228 -1.2319 -1.2293 -0.9391 -0.9041 -0.6782 -0.6776 2.6577 2.6675 2.9694 2.9702 3.4106 3.4443 3.5101 3.5176 4.8021 4.8023 10.1040 10.1159 11.0616 11.0707 11.6732 11.7052 11.9951 12.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4215 0.4195 ( 3032 PWs) bands (ev): -20.6724 -20.6724 -17.6494 -17.6491 -14.0908 -14.0876 -14.0295 -14.0283 -7.3651 -7.3212 -5.4967 -5.4490 -5.3613 -5.3531 -1.8954 -1.8709 -1.2292 -1.2241 -0.9949 -0.9485 -0.6337 -0.6085 2.8041 2.8287 3.0558 3.0614 3.3673 3.3925 3.4959 3.5134 4.8678 4.8704 10.0541 10.0634 11.0891 11.1006 11.5317 11.5756 12.1287 12.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4215-0.5067 ( 3028 PWs) bands (ev): -20.6681 -20.6681 -17.6418 -17.6415 -14.1076 -14.1041 -14.0418 -14.0400 -7.3570 -7.3155 -5.4735 -5.4165 -5.3922 -5.3535 -1.9825 -1.9607 -1.1795 -1.1677 -1.0152 -0.9912 -0.6501 -0.6234 2.8951 2.9197 3.1594 3.1749 3.3015 3.3263 3.4753 3.4912 4.9299 4.9328 10.0170 10.0216 10.9742 11.0035 11.6644 11.7182 12.2157 12.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4215-0.3215 ( 3039 PWs) bands (ev): -20.6743 -20.6743 -17.6392 -17.6391 -14.0924 -14.0908 -14.0470 -14.0469 -7.3365 -7.3148 -5.4417 -5.4267 -5.3434 -5.3399 -2.0109 -2.0012 -1.1710 -1.1336 -0.9610 -0.9490 -0.7036 -0.7034 2.8105 2.8119 3.1894 3.1929 3.3229 3.3569 3.4471 3.4542 4.9229 4.9232 9.9397 9.9423 10.9422 10.9763 11.9131 11.9676 12.1595 12.1831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4215-0.1362 ( 3039 PWs) bands (ev): -20.6847 -20.6846 -17.6443 -17.6441 -14.0755 -14.0732 -14.0280 -14.0269 -7.3293 -7.3118 -5.4296 -5.3929 -5.3553 -5.3190 -1.9535 -1.9066 -1.2134 -1.1865 -0.9717 -0.9488 -0.6973 -0.6744 2.6977 2.7077 3.2076 3.2144 3.2590 3.2708 3.4383 3.4602 4.8230 4.8244 10.0805 10.0865 11.0770 11.1048 11.5279 11.5767 11.9603 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2429 0.0000 ( 3041 PWs) bands (ev): -20.7100 -20.7100 -17.6310 -17.6308 -14.0375 -14.0362 -14.0164 -14.0150 -7.3173 -7.2767 -5.4309 -5.3175 -5.2924 -5.2707 -2.0908 -2.0093 -1.1989 -1.1973 -0.9289 -0.9142 -0.8444 -0.8325 2.8016 2.8085 3.1403 3.1800 3.2193 3.2375 3.3643 3.3827 4.9517 4.9527 9.9910 10.0162 10.4388 10.4898 11.4545 11.5244 11.6255 11.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2429 0.1852 ( 3044 PWs) bands (ev): -20.7016 -20.7016 -17.6354 -17.6352 -14.0392 -14.0392 -14.0298 -14.0297 -7.3183 -7.2919 -5.4382 -5.3363 -5.3152 -5.2834 -2.0544 -1.9886 -1.1842 -1.1707 -0.9156 -0.9057 -0.8192 -0.8186 2.7670 2.7686 3.1186 3.1201 3.3023 3.3277 3.3738 3.3779 4.9172 4.9181 9.9965 10.0079 10.6496 10.6913 11.6092 11.6276 11.7519 11.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2429 0.3705 ( 3039 PWs) bands (ev): -20.6847 -20.6846 -17.6443 -17.6441 -14.0755 -14.0732 -14.0280 -14.0268 -7.3293 -7.3118 -5.4296 -5.3929 -5.3553 -5.3190 -1.9535 -1.9066 -1.2134 -1.1865 -0.9717 -0.9488 -0.6973 -0.6744 2.6977 2.7077 3.2076 3.2144 3.2590 3.2708 3.4383 3.4602 4.8230 4.8244 10.0805 10.0865 11.0770 11.1048 11.5279 11.5767 11.9603 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2429-0.5557 ( 3026 PWs) bands (ev): -20.6761 -20.6761 -17.6489 -17.6486 -14.0947 -14.0916 -14.0255 -14.0244 -7.3424 -7.3132 -5.4131 -5.4054 -5.3885 -5.3517 -1.8801 -1.8469 -1.2394 -1.2070 -1.0230 -1.0025 -0.6219 -0.5896 2.7346 2.7524 3.1294 3.1369 3.2686 3.2776 3.5062 3.5172 4.7710 4.7745 10.1898 10.1992 11.2310 11.2562 11.3875 11.4624 12.0650 12.1237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2429-0.3705 ( 3039 PWs) bands (ev): -20.6847 -20.6846 -17.6443 -17.6441 -14.0755 -14.0732 -14.0280 -14.0268 -7.3293 -7.3118 -5.4296 -5.3929 -5.3553 -5.3190 -1.9535 -1.9066 -1.2134 -1.1865 -0.9717 -0.9488 -0.6973 -0.6744 2.6977 2.7077 3.2076 3.2144 3.2590 3.2708 3.4383 3.4602 4.8230 4.8244 10.0805 10.0865 11.0770 11.1048 11.5279 11.5767 11.9603 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2429-0.1852 ( 3044 PWs) bands (ev): -20.7016 -20.7016 -17.6354 -17.6352 -14.0392 -14.0392 -14.0298 -14.0297 -7.3183 -7.2919 -5.4382 -5.3363 -5.3152 -5.2834 -2.0544 -1.9886 -1.1842 -1.1707 -0.9156 -0.9057 -0.8192 -0.8186 2.7670 2.7686 3.1186 3.1201 3.3023 3.3277 3.3738 3.3779 4.9172 4.9181 9.9965 10.0079 10.6496 10.6913 11.6092 11.6276 11.7519 11.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1286-0.0980 ( 3040 PWs) bands (ev): -20.6997 -20.6997 -17.6455 -17.6454 -14.0353 -14.0341 -14.0138 -14.0138 -7.3444 -7.3021 -5.4885 -5.4168 -5.2893 -5.2782 -1.9389 -1.8665 -1.2686 -1.2681 -0.9007 -0.8779 -0.7634 -0.7631 2.7879 2.7988 2.9097 2.9100 3.3355 3.3475 3.4935 3.4943 4.8802 4.8815 10.1398 10.1458 10.6935 10.7188 11.5350 11.5449 11.7183 11.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1286 0.0872 ( 3037 PWs) bands (ev): -20.6979 -20.6979 -17.6360 -17.6359 -14.0480 -14.0454 -14.0230 -14.0215 -7.3420 -7.2973 -5.4821 -5.4092 -5.3013 -5.2712 -2.0669 -2.0026 -1.2399 -1.2302 -0.9113 -0.8803 -0.7817 -0.7691 2.8447 2.8527 3.1155 3.1332 3.2545 3.2718 3.4512 3.4593 4.9928 4.9938 9.8504 9.8571 10.9280 10.9478 11.4599 11.5025 11.7073 11.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1286 0.2724 ( 3034 PWs) bands (ev): -20.6852 -20.6852 -17.6328 -17.6328 -14.0660 -14.0660 -14.0481 -14.0480 -7.3324 -7.3091 -5.4707 -5.4092 -5.3133 -5.3034 -2.1147 -2.0755 -1.1824 -1.1536 -0.9187 -0.8876 -0.7783 -0.7779 2.9096 2.9289 3.2054 3.2088 3.2432 3.2656 3.4338 3.4344 5.0194 5.0200 9.7924 9.7954 11.2457 11.2747 11.4753 11.4861 11.9270 11.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1286-0.6537 ( 3028 PWs) bands (ev): -20.6742 -20.6742 -17.6394 -17.6392 -14.0981 -14.0944 -14.0432 -14.0412 -7.3404 -7.3097 -5.4529 -5.4200 -5.3608 -5.3089 -2.0205 -1.9862 -1.1957 -1.1612 -1.0120 -0.9665 -0.6747 -0.6488 2.8841 2.9054 3.1450 3.1535 3.3028 3.3450 3.4210 3.4512 4.9088 4.9112 9.9659 9.9685 11.1609 11.1799 11.6324 11.6996 12.0879 12.1291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1286-0.4685 ( 3027 PWs) bands (ev): -20.6761 -20.6761 -17.6489 -17.6486 -14.0948 -14.0917 -14.0254 -14.0243 -7.3419 -7.3138 -5.4143 -5.4069 -5.3865 -5.3508 -1.8803 -1.8470 -1.2135 -1.2052 -1.0427 -1.0237 -0.6165 -0.5834 2.7385 2.7570 3.1287 3.1365 3.2716 3.2797 3.4998 3.5129 4.7715 4.7748 10.1634 10.1730 11.2815 11.3208 11.3784 11.4600 12.0991 12.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1286-0.2833 ( 3037 PWs) bands (ev): -20.6889 -20.6889 -17.6519 -17.6517 -14.0589 -14.0580 -14.0149 -14.0146 -7.3319 -7.3223 -5.4531 -5.4160 -5.3317 -5.3207 -1.8586 -1.8051 -1.2385 -1.2263 -0.9674 -0.9549 -0.6840 -0.6621 2.6300 2.6355 3.0320 3.0462 3.3677 3.3759 3.4697 3.4857 4.7653 4.7662 10.2631 10.2774 11.0114 11.0313 11.4228 11.4563 11.8762 11.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0501-0.1470 ( 3037 PWs) bands (ev): -20.6979 -20.6979 -17.6360 -17.6359 -14.0480 -14.0454 -14.0230 -14.0215 -7.3420 -7.2973 -5.4821 -5.4092 -5.3013 -5.2712 -2.0669 -2.0026 -1.2399 -1.2302 -0.9113 -0.8803 -0.7817 -0.7691 2.8447 2.8527 3.1155 3.1332 3.2545 3.2718 3.4512 3.4593 4.9928 4.9938 9.8504 9.8571 10.9280 10.9478 11.4599 11.5025 11.7073 11.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0501 0.0382 ( 3031 PWs) bands (ev): -20.6990 -20.6990 -17.6325 -17.6325 -14.0393 -14.0377 -14.0142 -14.0142 -7.3627 -7.3173 -5.5182 -5.4624 -5.3242 -5.3055 -2.1196 -2.0808 -1.2676 -1.2569 -0.8716 -0.8436 -0.7882 -0.7858 2.9004 2.9011 3.0815 3.0964 3.3434 3.3441 3.5602 3.5613 5.2018 5.2030 9.5423 9.5429 11.0759 11.0818 11.4717 11.4785 11.6789 11.6899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0501 0.2234 ( 3026 PWs) bands (ev): -20.6869 -20.6869 -17.6374 -17.6373 -14.0374 -14.0371 -14.0322 -14.0318 -7.3779 -7.3445 -5.5496 -5.4906 -5.3705 -5.3649 -2.0895 -2.0725 -1.2893 -1.2712 -0.8132 -0.7973 -0.7629 -0.7623 2.9511 2.9580 3.0811 3.0812 3.4432 3.4441 3.5406 3.5457 5.2423 5.2431 9.5929 9.5939 11.2217 11.2375 11.5674 11.5774 11.7574 11.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0501-0.7028 ( 3019 PWs) bands (ev): -20.6736 -20.6736 -17.6460 -17.6457 -14.0718 -14.0687 -14.0323 -14.0311 -7.3886 -7.3383 -5.5591 -5.4985 -5.3790 -5.3566 -1.9815 -1.9567 -1.3021 -1.2718 -0.8948 -0.8397 -0.6716 -0.6581 2.9664 2.9817 3.1025 3.1312 3.3214 3.3413 3.5257 3.5360 5.0761 5.0776 9.8616 9.8653 11.1214 11.1320 11.6505 11.6832 11.9303 11.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0501-0.5175 ( 3032 PWs) bands (ev): -20.6724 -20.6724 -17.6494 -17.6491 -14.0909 -14.0876 -14.0294 -14.0283 -7.3651 -7.3212 -5.4967 -5.4490 -5.3613 -5.3531 -1.8954 -1.8709 -1.2292 -1.2241 -0.9949 -0.9485 -0.6337 -0.6085 2.8041 2.8287 3.0558 3.0614 3.3673 3.3925 3.4959 3.5134 4.8678 4.8704 10.0541 10.0634 11.0891 11.1006 11.5317 11.5756 12.1287 12.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0501-0.3323 ( 3039 PWs) bands (ev): -20.6847 -20.6846 -17.6443 -17.6441 -14.0755 -14.0732 -14.0280 -14.0268 -7.3293 -7.3118 -5.4296 -5.3929 -5.3553 -5.3190 -1.9535 -1.9066 -1.2134 -1.1865 -0.9717 -0.9488 -0.6973 -0.6744 2.6977 2.7077 3.2076 3.2144 3.2590 3.2708 3.4383 3.4602 4.8230 4.8244 10.0805 10.0865 11.0770 11.1048 11.5279 11.5767 11.9603 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2287-0.1961 ( 3034 PWs) bands (ev): -20.6852 -20.6852 -17.6328 -17.6328 -14.0660 -14.0660 -14.0481 -14.0480 -7.3324 -7.3091 -5.4707 -5.4092 -5.3133 -5.3034 -2.1147 -2.0755 -1.1824 -1.1536 -0.9187 -0.8876 -0.7783 -0.7779 2.9096 2.9289 3.2054 3.2088 3.2432 3.2656 3.4338 3.4344 5.0194 5.0200 9.7924 9.7954 11.2457 11.2747 11.4753 11.4861 11.9270 11.9320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2287-0.0108 ( 3026 PWs) bands (ev): -20.6869 -20.6869 -17.6374 -17.6373 -14.0374 -14.0371 -14.0322 -14.0318 -7.3779 -7.3445 -5.5496 -5.4906 -5.3705 -5.3649 -2.0895 -2.0725 -1.2893 -1.2712 -0.8132 -0.7973 -0.7629 -0.7623 2.9511 2.9580 3.0811 3.0812 3.4432 3.4441 3.5406 3.5457 5.2423 5.2431 9.5929 9.5939 11.2217 11.2375 11.5674 11.5774 11.7574 11.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2287 0.1744 ( 3029 PWs) bands (ev): -20.6778 -20.6778 -17.6483 -17.6483 -14.0252 -14.0252 -14.0239 -14.0238 -7.4060 -7.4060 -5.6018 -5.6018 -5.4401 -5.4399 -2.0259 -2.0259 -1.3660 -1.3660 -0.7296 -0.7296 -0.6797 -0.6784 2.9997 2.9997 3.0149 3.0151 3.5666 3.5666 3.6168 3.6225 5.3661 5.3661 9.5769 9.5769 11.3711 11.4013 11.4917 11.4917 11.6822 11.6822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2287-0.7518 ( 3017 PWs) bands (ev): -20.6668 -20.6668 -17.6549 -17.6547 -14.0512 -14.0496 -14.0233 -14.0233 -7.4326 -7.3902 -5.6401 -5.5912 -5.4472 -5.4417 -1.9422 -1.9333 -1.4125 -1.3703 -0.7636 -0.7186 -0.6292 -0.6239 3.0037 3.0059 3.1147 3.1468 3.4353 3.4433 3.5960 3.5968 5.2603 5.2612 9.7995 9.8006 11.1258 11.1388 11.6172 11.6214 11.8184 11.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2287-0.5665 ( 3022 PWs) bands (ev): -20.6651 -20.6650 -17.6504 -17.6501 -14.0850 -14.0826 -14.0346 -14.0345 -7.3985 -7.3446 -5.5660 -5.5023 -5.3986 -5.3985 -1.9162 -1.9087 -1.2898 -1.2532 -0.9228 -0.8535 -0.6294 -0.6269 2.9619 2.9952 3.0693 3.0696 3.3709 3.3838 3.5455 3.5500 5.0405 5.0416 9.9683 9.9777 10.9063 10.9203 11.7578 11.8053 11.9765 11.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2287-0.3813 ( 3039 PWs) bands (ev): -20.6743 -20.6743 -17.6392 -17.6391 -14.0924 -14.0908 -14.0470 -14.0469 -7.3365 -7.3148 -5.4417 -5.4267 -5.3434 -5.3399 -2.0109 -2.0012 -1.1710 -1.1336 -0.9610 -0.9490 -0.7036 -0.7034 2.8105 2.8119 3.1894 3.1929 3.3229 3.3569 3.4471 3.4542 4.9229 4.9233 9.9397 9.9423 10.9422 10.9763 11.9131 11.9676 12.1595 12.1831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6644 0.0490 ( 3028 PWs) bands (ev): -20.6742 -20.6742 -17.6394 -17.6392 -14.0981 -14.0944 -14.0432 -14.0412 -7.3404 -7.3097 -5.4529 -5.4200 -5.3608 -5.3089 -2.0205 -1.9862 -1.1957 -1.1612 -1.0120 -0.9665 -0.6747 -0.6488 2.8841 2.9054 3.1450 3.1535 3.3028 3.3450 3.4210 3.4512 4.9088 4.9112 9.9659 9.9685 11.1609 11.1799 11.6324 11.6996 12.0879 12.1291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6644 0.2343 ( 3019 PWs) bands (ev): -20.6736 -20.6736 -17.6460 -17.6457 -14.0718 -14.0687 -14.0323 -14.0311 -7.3886 -7.3383 -5.5591 -5.4985 -5.3790 -5.3566 -1.9815 -1.9567 -1.3021 -1.2718 -0.8948 -0.8397 -0.6716 -0.6581 2.9664 2.9817 3.1025 3.1312 3.3214 3.3413 3.5257 3.5360 5.0761 5.0776 9.8616 9.8653 11.1214 11.1320 11.6505 11.6832 11.9303 11.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6644 0.4195 ( 3017 PWs) bands (ev): -20.6668 -20.6668 -17.6549 -17.6547 -14.0512 -14.0496 -14.0233 -14.0233 -7.4326 -7.3902 -5.6401 -5.5912 -5.4472 -5.4417 -1.9422 -1.9333 -1.4125 -1.3703 -0.7636 -0.7186 -0.6292 -0.6239 3.0037 3.0059 3.1147 3.1468 3.4353 3.4433 3.5960 3.5968 5.2603 5.2612 9.7995 9.8006 11.1258 11.1388 11.6172 11.6214 11.8184 11.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6644-0.5067 ( 3012 PWs) bands (ev): -20.6607 -20.6607 -17.6574 -17.6572 -14.0480 -14.0467 -14.0347 -14.0346 -7.4398 -7.4029 -5.6505 -5.5998 -5.4790 -5.4737 -1.9373 -1.9135 -1.4265 -1.3747 -0.7342 -0.6936 -0.6213 -0.6158 3.0706 3.1086 3.1249 3.1310 3.4525 3.4633 3.5611 3.5637 5.2815 5.2822 9.8469 9.8492 11.1301 11.1350 11.6128 11.6216 11.8175 11.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6644-0.3215 ( 3018 PWs) bands (ev): -20.6613 -20.6613 -17.6509 -17.6506 -14.0843 -14.0814 -14.0364 -14.0350 -7.4110 -7.3583 -5.5860 -5.5088 -5.4498 -5.4241 -1.9254 -1.9223 -1.3272 -1.2774 -0.8943 -0.8286 -0.6216 -0.6072 3.0436 3.0934 3.1196 3.1358 3.3533 3.3660 3.5267 3.5364 5.1178 5.1198 9.9590 9.9666 10.9409 10.9499 11.7208 11.7636 11.9243 11.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6644-0.1362 ( 3028 PWs) bands (ev): -20.6681 -20.6681 -17.6418 -17.6415 -14.1076 -14.1041 -14.0418 -14.0400 -7.3570 -7.3155 -5.4735 -5.4165 -5.3922 -5.3535 -1.9825 -1.9607 -1.1795 -1.1677 -1.0152 -0.9912 -0.6501 -0.6234 2.8951 2.9197 3.1594 3.1749 3.3015 3.3263 3.4753 3.4912 4.9299 4.9328 10.0170 10.0216 10.9742 11.0035 11.6644 11.7182 12.2158 12.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4858 0.0000 ( 3027 PWs) bands (ev): -20.6761 -20.6761 -17.6489 -17.6486 -14.0948 -14.0917 -14.0254 -14.0243 -7.3419 -7.3138 -5.4143 -5.4069 -5.3865 -5.3508 -1.8803 -1.8470 -1.2135 -1.2052 -1.0427 -1.0237 -0.6165 -0.5834 2.7385 2.7570 3.1287 3.1365 3.2716 3.2797 3.4998 3.5129 4.7715 4.7748 10.1634 10.1730 11.2815 11.3208 11.3784 11.4600 12.0991 12.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4858 0.1852 ( 3032 PWs) bands (ev): -20.6724 -20.6724 -17.6494 -17.6491 -14.0909 -14.0876 -14.0294 -14.0283 -7.3651 -7.3212 -5.4967 -5.4490 -5.3613 -5.3531 -1.8954 -1.8709 -1.2292 -1.2241 -0.9949 -0.9485 -0.6337 -0.6085 2.8041 2.8287 3.0558 3.0614 3.3673 3.3925 3.4959 3.5134 4.8678 4.8704 10.0541 10.0634 11.0891 11.1006 11.5317 11.5756 12.1287 12.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4858 0.3705 ( 3022 PWs) bands (ev): -20.6651 -20.6650 -17.6504 -17.6501 -14.0850 -14.0826 -14.0346 -14.0345 -7.3985 -7.3446 -5.5660 -5.5023 -5.3986 -5.3985 -1.9162 -1.9087 -1.2898 -1.2532 -0.9228 -0.8535 -0.6294 -0.6269 2.9619 2.9952 3.0693 3.0696 3.3709 3.3838 3.5455 3.5500 5.0405 5.0416 9.9683 9.9777 10.9063 10.9203 11.7578 11.8053 11.9765 11.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4858-0.5557 ( 3018 PWs) bands (ev): -20.6613 -20.6613 -17.6509 -17.6506 -14.0843 -14.0814 -14.0364 -14.0350 -7.4110 -7.3583 -5.5860 -5.5088 -5.4498 -5.4241 -1.9254 -1.9223 -1.3272 -1.2774 -0.8943 -0.8286 -0.6216 -0.6072 3.0436 3.0934 3.1196 3.1358 3.3533 3.3660 3.5267 3.5364 5.1178 5.1198 9.9590 9.9666 10.9409 10.9499 11.7208 11.7636 11.9243 11.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4858-0.3705 ( 3022 PWs) bands (ev): -20.6651 -20.6650 -17.6504 -17.6501 -14.0850 -14.0826 -14.0346 -14.0345 -7.3985 -7.3446 -5.5660 -5.5023 -5.3986 -5.3985 -1.9162 -1.9087 -1.2898 -1.2532 -0.9228 -0.8535 -0.6294 -0.6269 2.9619 2.9952 3.0693 3.0696 3.3709 3.3838 3.5455 3.5500 5.0405 5.0416 9.9683 9.9777 10.9063 10.9203 11.7578 11.8053 11.9765 11.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4858-0.1852 ( 3032 PWs) bands (ev): -20.6724 -20.6724 -17.6494 -17.6491 -14.0908 -14.0876 -14.0295 -14.0283 -7.3651 -7.3212 -5.4967 -5.4490 -5.3613 -5.3531 -1.8954 -1.8709 -1.2292 -1.2241 -0.9949 -0.9485 -0.6337 -0.6085 2.8041 2.8287 3.0558 3.0614 3.3673 3.3925 3.4959 3.5134 4.8678 4.8704 10.0541 10.0634 11.0891 11.1006 11.5317 11.5756 12.1287 12.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3072-0.0490 ( 3037 PWs) bands (ev): -20.6889 -20.6889 -17.6519 -17.6517 -14.0589 -14.0580 -14.0149 -14.0146 -7.3319 -7.3223 -5.4531 -5.4160 -5.3317 -5.3207 -1.8586 -1.8051 -1.2385 -1.2263 -0.9674 -0.9549 -0.6840 -0.6621 2.6300 2.6355 3.0320 3.0462 3.3677 3.3759 3.4697 3.4857 4.7653 4.7662 10.2631 10.2774 11.0114 11.0313 11.4228 11.4563 11.8762 11.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3072 0.1362 ( 3039 PWs) bands (ev): -20.6847 -20.6846 -17.6443 -17.6441 -14.0755 -14.0732 -14.0280 -14.0268 -7.3293 -7.3118 -5.4296 -5.3929 -5.3553 -5.3190 -1.9535 -1.9066 -1.2134 -1.1865 -0.9717 -0.9488 -0.6973 -0.6744 2.6977 2.7077 3.2076 3.2144 3.2590 3.2708 3.4383 3.4602 4.8230 4.8244 10.0805 10.0865 11.0770 11.1048 11.5279 11.5767 11.9603 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3072 0.3215 ( 3039 PWs) bands (ev): -20.6743 -20.6743 -17.6392 -17.6391 -14.0924 -14.0908 -14.0470 -14.0469 -7.3365 -7.3148 -5.4417 -5.4267 -5.3434 -5.3399 -2.0109 -2.0012 -1.1710 -1.1336 -0.9610 -0.9490 -0.7036 -0.7034 2.8105 2.8119 3.1894 3.1929 3.3229 3.3569 3.4471 3.4542 4.9229 4.9233 9.9397 9.9423 10.9422 10.9763 11.9131 11.9676 12.1595 12.1831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3072-0.6047 ( 3028 PWs) bands (ev): -20.6681 -20.6681 -17.6418 -17.6415 -14.1076 -14.1041 -14.0418 -14.0400 -7.3570 -7.3155 -5.4735 -5.4165 -5.3922 -5.3535 -1.9825 -1.9607 -1.1795 -1.1677 -1.0152 -0.9912 -0.6501 -0.6234 2.8951 2.9197 3.1594 3.1749 3.3015 3.3263 3.4753 3.4912 4.9299 4.9328 10.0170 10.0216 10.9742 11.0035 11.6644 11.7182 12.2157 12.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3072-0.4195 ( 3032 PWs) bands (ev): -20.6724 -20.6724 -17.6494 -17.6491 -14.0908 -14.0876 -14.0295 -14.0283 -7.3651 -7.3212 -5.4967 -5.4490 -5.3613 -5.3531 -1.8954 -1.8709 -1.2292 -1.2241 -0.9949 -0.9485 -0.6337 -0.6085 2.8041 2.8287 3.0558 3.0614 3.3673 3.3925 3.4959 3.5134 4.8678 4.8704 10.0541 10.0634 11.0891 11.1006 11.5317 11.5756 12.1287 12.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3072-0.2343 ( 3036 PWs) bands (ev): -20.6828 -20.6828 -17.6544 -17.6543 -14.0581 -14.0565 -14.0240 -14.0240 -7.3494 -7.3290 -5.4775 -5.4683 -5.3276 -5.3276 -1.8288 -1.8228 -1.2319 -1.2293 -0.9391 -0.9041 -0.6782 -0.6776 2.6577 2.6675 2.9694 2.9702 3.4106 3.4443 3.5101 3.5176 4.8021 4.8023 10.1040 10.1159 11.0616 11.0707 11.6732 11.7052 11.9951 12.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928 0.1470 ( 3022 PWs) bands (ev): -20.6870 -20.6870 -17.6620 -17.6620 -14.0402 -14.0402 -14.0124 -14.0124 -7.3459 -7.3459 -5.4972 -5.4972 -5.3092 -5.3092 -1.7240 -1.7240 -1.2896 -1.2896 -0.9100 -0.9100 -0.6655 -0.6655 2.6168 2.6168 2.8520 2.8520 3.4462 3.4462 3.5512 3.5512 4.7460 4.7460 10.3022 10.3022 11.1115 11.1115 11.6286 11.6286 11.9361 11.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928 0.3323 ( 3027 PWs) bands (ev): -20.6828 -20.6828 -17.6546 -17.6544 -14.0644 -14.0621 -14.0183 -14.0177 -7.3543 -7.3227 -5.4920 -5.4564 -5.3338 -5.3106 -1.8342 -1.7895 -1.2823 -1.2701 -0.9676 -0.9242 -0.6486 -0.6260 2.7096 2.7266 2.9526 2.9619 3.4042 3.4484 3.4660 3.4994 4.7885 4.7899 10.1854 10.1963 11.1960 11.2100 11.4036 11.4714 11.9836 12.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928 0.5175 ( 3028 PWs) bands (ev): -20.6742 -20.6742 -17.6394 -17.6392 -14.0981 -14.0944 -14.0433 -14.0412 -7.3404 -7.3097 -5.4529 -5.4200 -5.3608 -5.3089 -2.0205 -1.9862 -1.1957 -1.1612 -1.0120 -0.9665 -0.6747 -0.6488 2.8841 2.9054 3.1450 3.1535 3.3028 3.3450 3.4210 3.4512 4.9088 4.9112 9.9659 9.9685 11.1609 11.1799 11.6324 11.6996 12.0879 12.1291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928-0.4087 ( 3016 PWs) bands (ev): -20.6699 -20.6699 -17.6316 -17.6316 -14.1087 -14.1087 -14.0583 -14.0583 -7.3191 -7.3191 -5.4332 -5.4332 -5.3229 -5.3229 -2.0981 -2.0981 -1.0912 -1.0912 -1.0067 -1.0067 -0.7170 -0.7170 2.9591 2.9591 3.2181 3.2181 3.2733 3.2733 3.4563 3.4563 4.9878 4.9878 9.9002 9.9002 10.9419 10.9419 12.0640 12.0640 12.2645 12.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3715 0.0980 ( 3027 PWs) bands (ev): -20.6828 -20.6828 -17.6546 -17.6544 -14.0644 -14.0621 -14.0183 -14.0177 -7.3543 -7.3227 -5.4920 -5.4564 -5.3338 -5.3106 -1.8342 -1.7895 -1.2823 -1.2701 -0.9676 -0.9242 -0.6486 -0.6260 2.7096 2.7266 2.9526 2.9619 3.4042 3.4484 3.4660 3.4994 4.7885 4.7899 10.1854 10.1963 11.1960 11.2100 11.4036 11.4714 11.9836 12.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3715 0.2833 ( 3016 PWs) bands (ev): -20.6815 -20.6815 -17.6530 -17.6530 -14.0581 -14.0558 -14.0162 -14.0161 -7.3847 -7.3299 -5.5598 -5.5014 -5.3327 -5.3139 -1.8821 -1.8375 -1.3310 -1.3172 -0.8935 -0.8313 -0.6668 -0.6643 2.8854 2.8892 2.8958 2.9203 3.3543 3.3645 3.5731 3.5757 4.9384 4.9397 9.9922 10.0000 11.0542 11.0572 11.5808 11.6166 11.8704 11.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3715 0.4685 ( 3019 PWs) bands (ev): -20.6736 -20.6736 -17.6460 -17.6457 -14.0718 -14.0687 -14.0324 -14.0311 -7.3886 -7.3383 -5.5591 -5.4985 -5.3790 -5.3566 -1.9815 -1.9567 -1.3021 -1.2718 -0.8948 -0.8397 -0.6716 -0.6581 2.9664 2.9817 3.1025 3.1312 3.3214 3.3413 3.5256 3.5360 5.0761 5.0776 9.8616 9.8653 11.1214 11.1320 11.6505 11.6832 11.9303 11.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3715-0.4577 ( 3025 PWs) bands (ev): -20.6669 -20.6669 -17.6403 -17.6401 -14.0890 -14.0877 -14.0505 -14.0504 -7.3722 -7.3339 -5.5217 -5.4509 -5.4016 -5.3815 -2.0298 -2.0202 -1.2204 -1.1868 -0.9383 -0.8902 -0.6853 -0.6845 3.0205 3.0614 3.1973 3.2003 3.2648 3.2792 3.5072 3.5111 5.0842 5.0850 9.8818 9.8857 10.9908 11.0139 11.9012 11.9382 12.0001 12.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3715-0.2724 ( 3028 PWs) bands (ev): -20.6681 -20.6681 -17.6418 -17.6415 -14.1076 -14.1041 -14.0418 -14.0400 -7.3570 -7.3155 -5.4735 -5.4165 -5.3922 -5.3535 -1.9825 -1.9607 -1.1795 -1.1677 -1.0152 -0.9912 -0.6501 -0.6234 2.8951 2.9197 3.1594 3.1749 3.3015 3.3263 3.4753 3.4913 4.9299 4.9328 10.0170 10.0216 10.9742 11.0035 11.6644 11.7182 12.2157 12.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3715-0.0872 ( 3026 PWs) bands (ev): -20.6761 -20.6761 -17.6489 -17.6486 -14.0948 -14.0916 -14.0255 -14.0244 -7.3424 -7.3132 -5.4131 -5.4054 -5.3885 -5.3517 -1.8801 -1.8469 -1.2394 -1.2070 -1.0230 -1.0025 -0.6219 -0.5896 2.7346 2.7524 3.1294 3.1369 3.2685 3.2776 3.5062 3.5172 4.7710 4.7745 10.1898 10.1992 11.2310 11.2562 11.3875 11.4624 12.0650 12.1237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5501 0.0490 ( 3028 PWs) bands (ev): -20.6742 -20.6742 -17.6394 -17.6392 -14.0981 -14.0944 -14.0433 -14.0412 -7.3404 -7.3097 -5.4529 -5.4200 -5.3608 -5.3089 -2.0205 -1.9862 -1.1957 -1.1612 -1.0120 -0.9665 -0.6747 -0.6488 2.8841 2.9054 3.1450 3.1535 3.3028 3.3450 3.4210 3.4512 4.9088 4.9112 9.9659 9.9685 11.1609 11.1799 11.6324 11.6996 12.0879 12.1291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5501 0.2343 ( 3019 PWs) bands (ev): -20.6736 -20.6736 -17.6460 -17.6457 -14.0718 -14.0687 -14.0324 -14.0311 -7.3886 -7.3383 -5.5591 -5.4985 -5.3790 -5.3566 -1.9815 -1.9567 -1.3021 -1.2718 -0.8948 -0.8397 -0.6716 -0.6581 2.9664 2.9817 3.1025 3.1312 3.3214 3.3413 3.5256 3.5360 5.0761 5.0776 9.8616 9.8653 11.1214 11.1320 11.6505 11.6832 11.9303 11.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5501 0.4195 ( 3017 PWs) bands (ev): -20.6668 -20.6668 -17.6549 -17.6547 -14.0512 -14.0496 -14.0233 -14.0233 -7.4326 -7.3902 -5.6401 -5.5912 -5.4472 -5.4417 -1.9422 -1.9333 -1.4125 -1.3703 -0.7636 -0.7186 -0.6292 -0.6239 3.0037 3.0059 3.1147 3.1468 3.4353 3.4433 3.5960 3.5968 5.2603 5.2612 9.7995 9.8006 11.1258 11.1388 11.6172 11.6214 11.8184 11.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5501-0.5067 ( 3012 PWs) bands (ev): -20.6607 -20.6607 -17.6574 -17.6572 -14.0480 -14.0467 -14.0347 -14.0346 -7.4398 -7.4029 -5.6505 -5.5998 -5.4790 -5.4737 -1.9373 -1.9135 -1.4265 -1.3747 -0.7342 -0.6937 -0.6213 -0.6158 3.0706 3.1086 3.1249 3.1310 3.4525 3.4633 3.5611 3.5637 5.2815 5.2822 9.8469 9.8492 11.1301 11.1350 11.6128 11.6216 11.8175 11.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5501-0.3215 ( 3018 PWs) bands (ev): -20.6613 -20.6613 -17.6509 -17.6506 -14.0843 -14.0814 -14.0364 -14.0350 -7.4110 -7.3583 -5.5860 -5.5088 -5.4498 -5.4241 -1.9254 -1.9223 -1.3272 -1.2774 -0.8943 -0.8286 -0.6216 -0.6072 3.0436 3.0934 3.1196 3.1358 3.3533 3.3660 3.5267 3.5364 5.1178 5.1198 9.9590 9.9666 10.9409 10.9499 11.7208 11.7636 11.9243 11.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5501-0.1362 ( 3028 PWs) bands (ev): -20.6681 -20.6681 -17.6418 -17.6415 -14.1076 -14.1041 -14.0418 -14.0400 -7.3570 -7.3155 -5.4735 -5.4165 -5.3922 -5.3535 -1.9825 -1.9607 -1.1795 -1.1677 -1.0152 -0.9912 -0.6501 -0.6234 2.8951 2.9197 3.1594 3.1749 3.3015 3.3263 3.4753 3.4913 4.9299 4.9328 10.0170 10.0216 10.9742 11.0035 11.6644 11.7182 12.2157 12.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3431 0.2941 ( 3016 PWs) bands (ev): -20.6699 -20.6699 -17.6316 -17.6316 -14.1087 -14.1087 -14.0583 -14.0583 -7.3191 -7.3191 -5.4332 -5.4332 -5.3229 -5.3229 -2.0981 -2.0981 -1.0912 -1.0912 -1.0067 -1.0067 -0.7170 -0.7170 2.9591 2.9591 3.2181 3.2181 3.2733 3.2733 3.4563 3.4563 4.9878 4.9878 9.9002 9.9002 10.9419 10.9419 12.0640 12.0640 12.2645 12.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3431 0.4793 ( 3025 PWs) bands (ev): -20.6669 -20.6669 -17.6403 -17.6401 -14.0890 -14.0877 -14.0505 -14.0504 -7.3722 -7.3339 -5.5217 -5.4509 -5.4016 -5.3815 -2.0298 -2.0202 -1.2204 -1.1868 -0.9383 -0.8902 -0.6853 -0.6845 3.0205 3.0614 3.1973 3.2003 3.2648 3.2792 3.5072 3.5111 5.0842 5.0850 9.8818 9.8857 10.9908 11.0139 11.9012 11.9382 12.0001 12.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3431 0.6646 ( 3012 PWs) bands (ev): -20.6607 -20.6607 -17.6574 -17.6572 -14.0480 -14.0467 -14.0347 -14.0346 -7.4398 -7.4029 -5.6505 -5.5998 -5.4790 -5.4737 -1.9373 -1.9135 -1.4265 -1.3747 -0.7342 -0.6937 -0.6213 -0.6158 3.0706 3.1086 3.1249 3.1310 3.4525 3.4633 3.5611 3.5637 5.2815 5.2822 9.8469 9.8492 11.1301 11.1350 11.6128 11.6216 11.8175 11.8356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3431-0.2616 ( 3020 PWs) bands (ev): -20.6576 -20.6576 -17.6658 -17.6658 -14.0272 -14.0272 -14.0263 -14.0263 -7.4557 -7.4557 -5.6958 -5.6958 -5.5091 -5.5091 -1.9154 -1.9154 -1.4597 -1.4597 -0.6335 -0.6335 -0.5663 -0.5663 3.0836 3.0836 3.1118 3.1118 3.5526 3.5526 3.5950 3.5950 5.3826 5.3826 9.8151 9.8151 11.4073 11.4073 11.5037 11.5037 11.5272 11.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.1644 ev ! total energy = -172.79014494 Ry Harris-Foulkes estimate = -172.79014494 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -74.61137720 Ry hartree contribution = 53.98077535 Ry xc contribution = -47.76931863 Ry ewald contribution = -104.39022447 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file BaCO3.save init_run : 116.81s CPU 197.07s WALL ( 1 calls) electrons : 852.70s CPU 946.36s WALL ( 1 calls) Called by init_run: wfcinit : 108.15s CPU 169.94s WALL ( 1 calls) potinit : 4.81s CPU 8.23s WALL ( 1 calls) Called by electrons: c_bands : 678.18s CPU 765.41s WALL ( 15 calls) sum_band : 168.73s CPU 170.46s WALL ( 15 calls) v_of_rho : 2.66s CPU 4.59s WALL ( 16 calls) v_h : 0.13s CPU 0.13s WALL ( 16 calls) v_xc : 2.53s CPU 4.23s WALL ( 16 calls) newd : 3.51s CPU 4.86s WALL ( 16 calls) mix_rho : 0.85s CPU 2.81s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.87s WALL ( 3472 calls) cegterg : 660.89s CPU 746.13s WALL ( 1680 calls) Called by sum_band: sum_band:bec : 1.65s CPU 2.45s WALL ( 1680 calls) addusdens : 0.81s CPU 0.88s WALL ( 15 calls) Called by *egterg: h_psi : 550.29s CPU 676.07s WALL ( 7655 calls) s_psi : 9.12s CPU 10.88s WALL ( 7655 calls) g_psi : 0.24s CPU 0.36s WALL ( 5863 calls) cdiaghg : 82.32s CPU 92.37s WALL ( 7543 calls) cegterg:over : 54.37s CPU 57.54s WALL ( 5863 calls) cegterg:upda : 3.08s CPU 3.38s WALL ( 5863 calls) cegterg:last : 1.39s CPU 1.67s WALL ( 1742 calls) Called by h_psi: h_psi:vloc : 514.23s CPU 628.22s WALL ( 7655 calls) h_psi:vnl : 35.90s CPU 47.33s WALL ( 7655 calls) add_vuspsi : 4.74s CPU 11.21s WALL ( 7655 calls) General routines calbec : 43.83s CPU 48.01s WALL ( 9335 calls) fft : 7.03s CPU 8.40s WALL ( 480 calls) ffts : 0.80s CPU 1.55s WALL ( 124 calls) fftw : 657.74s CPU 763.39s WALL ( 890272 calls) interpolate : 2.29s CPU 3.16s WALL ( 124 calls) Parallel routines fft_scatter : 633.33s CPU 703.96s WALL ( 890876 calls) PWSCF : 16m51.94s CPU 22m13.06s WALL This run was terminated on: 20: 6:59 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=