Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:24:40 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 20 6 582 582 94 Max 21 21 8 589 589 97 Sum 1477 1477 441 42099 42099 6875 bravais-lattice index = 14 lattice parameter (alat) = 7.6723 a.u. unit-cell volume = 435.5897 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.672288 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.145565 celldm(5)= -0.145565 celldm(6)= -0.145565 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.145565 0.989349 0.000000 ) a(3) = ( -0.145565 -0.168549 0.974886 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.147132 0.174753 ) b(2) = ( 0.000000 1.010766 0.174753 ) b(3) = ( 0.000000 0.000000 1.025761 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1709602), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3419205), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5128807), wk = 0.0046296 k( 5) = ( 0.0000000 0.1684610 0.0291255), wk = 0.0092593 k( 6) = ( 0.0000000 0.1684610 0.2000857), wk = 0.0092593 k( 7) = ( 0.0000000 0.1684610 0.3710459), wk = 0.0092593 k( 8) = ( 0.0000000 0.1684610 -0.4837552), wk = 0.0092593 k( 9) = ( 0.0000000 0.1684610 -0.3127950), wk = 0.0092593 k( 10) = ( 0.0000000 0.1684610 -0.1418348), wk = 0.0092593 k( 11) = ( 0.0000000 0.3369220 0.0582510), wk = 0.0092593 k( 12) = ( 0.0000000 0.3369220 0.2292112), wk = 0.0092593 k( 13) = ( 0.0000000 0.3369220 0.4001714), wk = 0.0092593 k( 14) = ( 0.0000000 0.3369220 -0.4546297), wk = 0.0092593 k( 15) = ( 0.0000000 0.3369220 -0.2836695), wk = 0.0092593 k( 16) = ( 0.0000000 0.3369220 -0.1127093), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5053830 -0.0873764), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5053830 0.0835838), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5053830 0.2545440), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5053830 -0.6002571), wk = 0.0046296 k( 21) = ( 0.1666667 0.0245220 0.0291255), wk = 0.0092593 k( 22) = ( 0.1666667 0.0245220 0.2000857), wk = 0.0092593 k( 23) = ( 0.1666667 0.0245220 0.3710459), wk = 0.0092593 k( 24) = ( 0.1666667 0.0245220 -0.4837552), wk = 0.0092593 k( 25) = ( 0.1666667 0.0245220 -0.3127950), wk = 0.0092593 k( 26) = ( 0.1666667 0.0245220 -0.1418348), wk = 0.0092593 k( 27) = ( 0.1666667 0.1929830 0.0582510), wk = 0.0092593 k( 28) = ( 0.1666667 0.1929830 0.2292112), wk = 0.0092593 k( 29) = ( 0.1666667 0.1929830 0.4001714), wk = 0.0092593 k( 30) = ( 0.1666667 0.1929830 -0.4546297), wk = 0.0092593 k( 31) = ( 0.1666667 0.1929830 -0.2836695), wk = 0.0092593 k( 32) = ( 0.1666667 0.1929830 -0.1127093), wk = 0.0092593 k( 33) = ( 0.1666667 0.3614440 0.0873764), wk = 0.0092593 k( 34) = ( 0.1666667 0.3614440 0.2583367), wk = 0.0092593 k( 35) = ( 0.1666667 0.3614440 0.4292969), wk = 0.0092593 k( 36) = ( 0.1666667 0.3614440 -0.4255043), wk = 0.0092593 k( 37) = ( 0.1666667 0.3614440 -0.2545440), wk = 0.0092593 k( 38) = ( 0.1666667 0.3614440 -0.0835838), wk = 0.0092593 k( 39) = ( 0.1666667 -0.4808610 -0.0582510), wk = 0.0092593 k( 40) = ( 0.1666667 -0.4808610 0.1127093), wk = 0.0092593 k( 41) = ( 0.1666667 -0.4808610 0.2836695), wk = 0.0092593 k( 42) = ( 0.1666667 -0.4808610 -0.5711317), wk = 0.0092593 k( 43) = ( 0.1666667 -0.4808610 -0.4001714), wk = 0.0092593 k( 44) = ( 0.1666667 -0.4808610 -0.2292112), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3124000 -0.0291255), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3124000 0.1418348), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3124000 0.3127950), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3124000 -0.5420062), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3124000 -0.3710459), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3124000 -0.2000857), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1439390 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1439390 0.1709602), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1439390 0.3419205), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1439390 -0.5128807), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1439390 -0.3419205), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1439390 -0.1709602), wk = 0.0092593 k( 57) = ( 0.3333333 0.0490441 0.0582510), wk = 0.0092593 k( 58) = ( 0.3333333 0.0490441 0.2292112), wk = 0.0092593 k( 59) = ( 0.3333333 0.0490441 0.4001714), wk = 0.0092593 k( 60) = ( 0.3333333 0.0490441 -0.4546297), wk = 0.0092593 k( 61) = ( 0.3333333 0.0490441 -0.2836695), wk = 0.0092593 k( 62) = ( 0.3333333 0.0490441 -0.1127093), wk = 0.0092593 k( 63) = ( 0.3333333 0.2175051 0.0873764), wk = 0.0092593 k( 64) = ( 0.3333333 0.2175051 0.2583367), wk = 0.0092593 k( 65) = ( 0.3333333 0.2175051 0.4292969), wk = 0.0092593 k( 66) = ( 0.3333333 0.2175051 -0.4255043), wk = 0.0092593 k( 67) = ( 0.3333333 0.2175051 -0.2545440), wk = 0.0092593 k( 68) = ( 0.3333333 0.2175051 -0.0835838), wk = 0.0092593 k( 69) = ( 0.3333333 0.3859661 0.1165019), wk = 0.0092593 k( 70) = ( 0.3333333 0.3859661 0.2874622), wk = 0.0092593 k( 71) = ( 0.3333333 0.3859661 0.4584224), wk = 0.0092593 k( 72) = ( 0.3333333 0.3859661 -0.3963788), wk = 0.0092593 k( 73) = ( 0.3333333 0.3859661 -0.2254185), wk = 0.0092593 k( 74) = ( 0.3333333 0.3859661 -0.0544583), wk = 0.0092593 k( 75) = ( 0.3333333 -0.4563389 -0.0291255), wk = 0.0092593 k( 76) = ( 0.3333333 -0.4563389 0.1418348), wk = 0.0092593 k( 77) = ( 0.3333333 -0.4563389 0.3127950), wk = 0.0092593 k( 78) = ( 0.3333333 -0.4563389 -0.5420062), wk = 0.0092593 k( 79) = ( 0.3333333 -0.4563389 -0.3710459), wk = 0.0092593 k( 80) = ( 0.3333333 -0.4563389 -0.2000857), wk = 0.0092593 k( 81) = ( 0.3333333 -0.2878779 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.2878779 0.1709602), wk = 0.0092593 k( 83) = ( 0.3333333 -0.2878779 0.3419205), wk = 0.0092593 k( 84) = ( 0.3333333 -0.2878779 -0.5128807), wk = 0.0092593 k( 85) = ( 0.3333333 -0.2878779 -0.3419205), wk = 0.0092593 k( 86) = ( 0.3333333 -0.2878779 -0.1709602), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1194169 0.0291255), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1194169 0.2000857), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1194169 0.3710459), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1194169 -0.4837552), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1194169 -0.3127950), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1194169 -0.1418348), wk = 0.0092593 k( 93) = ( -0.5000000 -0.0735661 -0.0873764), wk = 0.0046296 k( 94) = ( -0.5000000 -0.0735661 0.0835838), wk = 0.0092593 k( 95) = ( -0.5000000 -0.0735661 0.2545440), wk = 0.0092593 k( 96) = ( -0.5000000 -0.0735661 -0.6002571), wk = 0.0046296 k( 97) = ( -0.5000000 0.0948949 -0.0582510), wk = 0.0092593 k( 98) = ( -0.5000000 0.0948949 0.1127093), wk = 0.0092593 k( 99) = ( -0.5000000 0.0948949 0.2836695), wk = 0.0092593 k( 100) = ( -0.5000000 0.0948949 -0.5711317), wk = 0.0092593 k( 101) = ( -0.5000000 0.0948949 -0.4001714), wk = 0.0092593 k( 102) = ( -0.5000000 0.0948949 -0.2292112), wk = 0.0092593 k( 103) = ( -0.5000000 0.2633559 -0.0291255), wk = 0.0092593 k( 104) = ( -0.5000000 0.2633559 0.1418348), wk = 0.0092593 k( 105) = ( -0.5000000 0.2633559 0.3127950), wk = 0.0092593 k( 106) = ( -0.5000000 0.2633559 -0.5420062), wk = 0.0092593 k( 107) = ( -0.5000000 0.2633559 -0.3710459), wk = 0.0092593 k( 108) = ( -0.5000000 0.2633559 -0.2000857), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5789491 -0.1747529), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5789491 -0.0037927), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5789491 0.1671676), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5789491 -0.6876336), 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: 42099 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 160, 38) NL pseudopotentials 0.20 Mb ( 80, 164) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 583) G-vector shells 0.00 Mb ( 501) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 160, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.19 Mb ( 164, 2, 38) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 29.96172, renormalised to 30.00000 Starting wfc are 34 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 9.4 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.5 negative rho (up, down): 4.822E+00 0.000E+00 total cpu time spent up to now is 48.4 secs total energy = -78.88109936 Ry Harris-Foulkes estimate = -124.29644829 Ry estimated scf accuracy < 55.72626755 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 2.245E+00 0.000E+00 total cpu time spent up to now is 79.0 secs total energy = -124.01972539 Ry Harris-Foulkes estimate = -161.99516359 Ry estimated scf accuracy < 62.14801252 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.803E+00 0.000E+00 total cpu time spent up to now is 107.8 secs total energy = -128.26331853 Ry Harris-Foulkes estimate = -133.23805951 Ry estimated scf accuracy < 13.95397564 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.510E+00 0.000E+00 total cpu time spent up to now is 127.4 secs total energy = -127.37518733 Ry Harris-Foulkes estimate = -128.80104076 Ry estimated scf accuracy < 7.90801681 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 3.595E-02 0.000E+00 total cpu time spent up to now is 143.7 secs total energy = -123.81558758 Ry Harris-Foulkes estimate = -127.39988000 Ry estimated scf accuracy < 6.18912154 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 negative rho (up, down): 9.618E-05 0.000E+00 total cpu time spent up to now is 159.8 secs total energy = -123.75714335 Ry Harris-Foulkes estimate = -123.96176864 Ry estimated scf accuracy < 0.79647952 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 2.1 total cpu time spent up to now is 176.8 secs total energy = -123.65682594 Ry Harris-Foulkes estimate = -123.79394249 Ry estimated scf accuracy < 0.39052593 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 2.9 total cpu time spent up to now is 195.8 secs total energy = -123.69965485 Ry Harris-Foulkes estimate = -123.68748417 Ry estimated scf accuracy < 0.05531641 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 5.9 total cpu time spent up to now is 223.0 secs total energy = -123.68042751 Ry Harris-Foulkes estimate = -123.71191863 Ry estimated scf accuracy < 0.16124008 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 241.9 secs total energy = -123.64074960 Ry Harris-Foulkes estimate = -123.69271655 Ry estimated scf accuracy < 0.08826983 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 5.6 total cpu time spent up to now is 275.5 secs total energy = -124.06313159 Ry Harris-Foulkes estimate = -123.88315905 Ry estimated scf accuracy < 36.65325232 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 4.6 total cpu time spent up to now is 300.6 secs total energy = -122.60575496 Ry Harris-Foulkes estimate = -124.13819543 Ry estimated scf accuracy < 125.84725573 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 6.4 total cpu time spent up to now is 333.8 secs total energy = -123.62579918 Ry Harris-Foulkes estimate = -123.68247936 Ry estimated scf accuracy < 0.10320779 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 4.7 total cpu time spent up to now is 362.2 secs total energy = -123.66626340 Ry Harris-Foulkes estimate = -123.72903679 Ry estimated scf accuracy < 0.20701808 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 2.4 total cpu time spent up to now is 381.7 secs total energy = -123.67178653 Ry Harris-Foulkes estimate = -123.67805109 Ry estimated scf accuracy < 0.02359101 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 3.5 total cpu time spent up to now is 401.8 secs total energy = -123.67483621 Ry Harris-Foulkes estimate = -123.67486990 Ry estimated scf accuracy < 0.00048119 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 7.0 total cpu time spent up to now is 439.1 secs total energy = -123.67483745 Ry Harris-Foulkes estimate = -123.67882411 Ry estimated scf accuracy < 0.02620068 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 4.8 total cpu time spent up to now is 467.6 secs total energy = -123.67583591 Ry Harris-Foulkes estimate = -123.67565387 Ry estimated scf accuracy < 0.00604592 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 1.3 total cpu time spent up to now is 482.9 secs total energy = -123.67585699 Ry Harris-Foulkes estimate = -123.67584370 Ry estimated scf accuracy < 0.00731972 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 498.1 secs total energy = -123.67507683 Ry Harris-Foulkes estimate = -123.67585753 Ry estimated scf accuracy < 0.00741072 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 2.6 total cpu time spent up to now is 518.5 secs total energy = -123.67723668 Ry Harris-Foulkes estimate = -123.67520203 Ry estimated scf accuracy < 0.00271280 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 4.8 total cpu time spent up to now is 548.2 secs total energy = -123.67315473 Ry Harris-Foulkes estimate = -123.67873516 Ry estimated scf accuracy < 0.02598157 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 4.8 total cpu time spent up to now is 577.9 secs total energy = -123.67479612 Ry Harris-Foulkes estimate = -123.67496224 Ry estimated scf accuracy < 0.00095181 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 2.1 total cpu time spent up to now is 596.0 secs total energy = -123.67484095 Ry Harris-Foulkes estimate = -123.67485345 Ry estimated scf accuracy < 0.00004818 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 3.2 total cpu time spent up to now is 615.8 secs total energy = -123.67485001 Ry Harris-Foulkes estimate = -123.67485122 Ry estimated scf accuracy < 0.00000663 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.2 total cpu time spent up to now is 632.9 secs total energy = -123.67485054 Ry Harris-Foulkes estimate = -123.67485059 Ry estimated scf accuracy < 0.00000022 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-10, avg # of iterations = 3.7 total cpu time spent up to now is 658.1 secs total energy = -123.67485062 Ry Harris-Foulkes estimate = -123.67485062 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 2.8 total cpu time spent up to now is 677.9 secs total energy = -123.67485061 Ry Harris-Foulkes estimate = -123.67485062 Ry estimated scf accuracy < 0.00000005 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 3.3 total cpu time spent up to now is 700.0 secs total energy = -123.67485061 Ry Harris-Foulkes estimate = -123.67485062 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 2.3 total cpu time spent up to now is 720.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5249 PWs) bands (ev): -13.1422 -13.1422 -8.5274 -8.5274 -7.8350 -7.8350 -2.6501 -2.6501 -1.7459 -1.7459 1.2642 1.2642 4.9181 4.9181 5.0906 5.0906 5.7825 5.7825 6.2273 6.2273 6.6509 6.6509 14.5304 14.5304 16.5589 16.5589 16.6388 16.6388 16.6650 16.6650 17.0822 17.0822 18.7097 18.7097 18.8194 18.8194 19.0277 19.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1710 ( 5244 PWs) bands (ev): -13.0503 -13.0503 -9.3404 -9.3404 -6.7991 -6.7991 -2.6984 -2.6984 -1.7901 -1.7901 0.3174 0.3174 4.2914 4.2914 4.7872 4.7872 6.5516 6.5516 7.2262 7.2262 7.4068 7.4068 14.7645 14.7645 15.1746 15.1746 15.9431 15.9431 16.5325 16.5325 16.8919 16.8919 18.1335 18.1335 18.6519 18.6519 19.0438 19.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3419 ( 5247 PWs) bands (ev): -12.8304 -12.8304 -10.1436 -10.1436 -5.2884 -5.2884 -2.8340 -2.8340 -1.8704 -1.8704 -1.4320 -1.4320 3.6828 3.6828 4.4632 4.4632 7.6077 7.6077 8.6423 8.6423 9.1431 9.1431 13.3248 13.3248 14.6556 14.6556 15.4019 15.4019 16.1480 16.1480 16.6158 16.6158 17.1611 17.1611 17.3152 17.3152 18.9125 18.9125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5129 ( 5258 PWs) bands (ev): -12.6918 -12.6918 -10.4784 -10.4784 -3.8447 -3.8447 -3.3980 -3.3980 -2.5328 -2.5328 -1.8705 -1.8705 3.4692 3.4692 4.3480 4.3480 8.1947 8.1947 9.3184 9.3184 10.2519 10.2519 12.4406 12.4406 14.1652 14.1652 14.9073 14.9073 16.0206 16.0206 16.3968 16.3968 16.7593 16.7593 17.1276 17.1276 19.2854 19.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6286 0.6286 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685 0.0291 ( 5244 PWs) bands (ev): -13.0503 -13.0503 -9.3404 -9.3404 -6.7991 -6.7991 -2.6984 -2.6984 -1.7901 -1.7901 0.3174 0.3174 4.2914 4.2914 4.7872 4.7872 6.5516 6.5516 7.2262 7.2262 7.4068 7.4068 14.7645 14.7645 15.1746 15.1746 15.9431 15.9431 16.5325 16.5325 16.8919 16.8919 18.1335 18.1335 18.6519 18.6519 19.0438 19.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685 0.2001 ( 5260 PWs) bands (ev): -12.8814 -12.8814 -10.1023 -10.1023 -5.2722 -5.2722 -2.7798 -2.7798 -1.8399 -1.8399 -1.4323 -1.4323 3.8024 3.8024 4.3270 4.3270 7.7079 7.7079 8.5201 8.5201 9.1225 9.1225 13.5550 13.5550 14.1854 14.1854 15.0812 15.0812 16.4637 16.4637 16.6455 16.6455 16.7477 16.7477 17.7465 17.7465 18.9073 18.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7993 0.7993 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685 0.3710 ( 5260 PWs) bands (ev): -12.6979 -12.6979 -10.4650 -10.4650 -3.8417 -3.8417 -3.3986 -3.3986 -2.5344 -2.5344 -1.9165 -1.9165 3.6238 3.6238 4.2602 4.2602 8.2690 8.2690 9.1855 9.1855 10.2409 10.2409 12.6691 12.6691 13.8004 13.8004 14.9079 14.9079 15.6248 15.6248 16.3070 16.3070 16.7943 16.7943 18.0392 18.0392 18.9144 18.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1147 0.1147 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685-0.4838 ( 5254 PWs) bands (ev): -12.7323 -12.7323 -10.2089 -10.2089 -5.3178 -5.3178 -2.9551 -2.9551 -1.9779 -1.9779 -1.4523 -1.4523 3.7591 3.7591 4.5415 4.5415 7.5894 7.5894 8.6333 8.6333 9.1372 9.1372 13.4032 13.4032 14.8734 14.8734 15.1040 15.1040 16.0128 16.0128 16.6247 16.6247 17.2462 17.2462 18.1943 18.1943 19.2249 19.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685-0.3128 ( 5256 PWs) bands (ev): -12.9264 -12.9264 -9.4149 -9.4149 -6.8501 -6.8501 -2.8671 -2.8671 -1.9369 -1.9369 0.2883 0.2883 4.2426 4.2426 5.0202 5.0202 6.4647 6.4647 7.2013 7.2013 7.5736 7.5736 14.9529 14.9529 15.0452 15.0452 16.1104 16.1104 16.7941 16.7941 17.1166 17.1166 18.0145 18.0145 18.5045 18.5045 19.2181 19.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1159 0.1159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685-0.1418 ( 5259 PWs) bands (ev): -13.0662 -13.0662 -8.5596 -8.5596 -7.8821 -7.8821 -2.7513 -2.7513 -1.8519 -1.8519 1.2430 1.2430 4.9142 4.9142 5.0609 5.0609 5.9065 5.9065 6.2369 6.2369 6.7219 6.7219 14.9000 14.9000 15.9296 15.9296 16.6151 16.6151 17.1785 17.1785 17.5369 17.5369 18.2424 18.2424 18.5719 18.5719 19.0168 19.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3369 0.0583 ( 5247 PWs) bands (ev): -12.8304 -12.8304 -10.1436 -10.1436 -5.2884 -5.2884 -2.8340 -2.8340 -1.8704 -1.8704 -1.4320 -1.4320 3.6828 3.6828 4.4632 4.4632 7.6077 7.6077 8.6423 8.6423 9.1431 9.1431 13.3248 13.3248 14.6556 14.6556 15.4019 15.4019 16.1480 16.1480 16.6158 16.6158 17.1611 17.1611 17.3152 17.3152 18.9125 18.9125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3369 0.2292 ( 5260 PWs) bands (ev): -12.6979 -12.6979 -10.4650 -10.4650 -3.8417 -3.8417 -3.3986 -3.3986 -2.5344 -2.5344 -1.9165 -1.9165 3.6238 3.6238 4.2602 4.2602 8.2690 8.2690 9.1855 9.1855 10.2409 10.2409 12.6691 12.6691 13.8004 13.8004 14.9079 14.9079 15.6248 15.6248 16.3070 16.3070 16.7943 16.7943 18.0392 18.0392 18.9144 18.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1147 0.1147 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3369 0.4002 ( 5272 PWs) bands (ev): -12.6858 -12.6858 -10.2319 -10.2319 -5.3309 -5.3309 -3.0274 -3.0274 -2.0502 -2.0502 -1.4683 -1.4683 3.9824 3.9824 4.4435 4.4435 7.6990 7.6990 8.4711 8.4711 9.1120 9.1120 13.6573 13.6573 14.6296 14.6296 14.7703 14.7703 16.0355 16.0355 16.9890 16.9890 17.1129 17.1129 19.0459 19.0459 19.2197 19.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3369-0.4546 ( 5259 PWs) bands (ev): -12.7991 -12.7991 -9.4810 -9.4810 -6.8966 -6.8966 -3.0792 -3.0792 -2.0827 -2.0827 0.2565 0.2565 4.4867 4.4867 5.0421 5.0421 6.5609 6.5609 7.1852 7.1852 7.4317 7.4317 14.3540 14.3540 15.3412 15.3412 16.1882 16.1882 17.0911 17.0911 17.6681 17.6681 18.2859 18.2859 19.1810 19.1810 19.6929 19.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3369-0.2837 ( 5260 PWs) bands (ev): -12.9087 -12.9087 -8.6239 -8.6239 -7.9666 -7.9666 -3.0050 -3.0050 -2.0431 -2.0431 1.2005 1.2005 4.9630 4.9630 5.3099 5.3099 5.9285 5.9285 6.2479 6.2479 6.7154 6.7154 14.4672 14.4672 16.2117 16.2117 16.7655 16.7655 17.4630 17.4630 17.7416 17.7416 18.7590 18.7590 19.2278 19.2278 19.5446 19.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5188 0.5188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3369-0.1127 ( 5256 PWs) bands (ev): -12.9264 -12.9264 -9.4149 -9.4149 -6.8501 -6.8501 -2.8671 -2.8671 -1.9369 -1.9369 0.2883 0.2883 4.2426 4.2426 5.0202 5.0202 6.4647 6.4647 7.2013 7.2013 7.5736 7.5736 14.9529 14.9529 15.0452 15.0452 16.1104 16.1104 16.7941 16.7941 17.1166 17.1166 18.0145 18.0145 18.5045 18.5045 19.2181 19.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1159 0.1159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-0.0874 ( 5258 PWs) bands (ev): -12.6918 -12.6918 -10.4784 -10.4784 -3.8447 -3.8447 -3.3980 -3.3980 -2.5328 -2.5328 -1.8705 -1.8705 3.4692 3.4692 4.3480 4.3480 8.1947 8.1947 9.3184 9.3184 10.2519 10.2519 12.4406 12.4406 14.1652 14.1652 14.9073 14.9073 16.0206 16.0206 16.3968 16.3968 16.7593 16.7593 17.1276 17.1276 19.2854 19.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6286 0.6286 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054 0.0836 ( 5254 PWs) bands (ev): -12.7323 -12.7323 -10.2089 -10.2089 -5.3178 -5.3178 -2.9551 -2.9551 -1.9779 -1.9779 -1.4523 -1.4523 3.7591 3.7591 4.5415 4.5415 7.5894 7.5894 8.6333 8.6333 9.1372 9.1372 13.4032 13.4032 14.8734 14.8734 15.1040 15.1040 16.0128 16.0128 16.6247 16.6247 17.2462 17.2462 18.1943 18.1943 19.2249 19.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054 0.2545 ( 5259 PWs) bands (ev): -12.7991 -12.7991 -9.4810 -9.4810 -6.8966 -6.8966 -3.0792 -3.0792 -2.0827 -2.0827 0.2565 0.2565 4.4867 4.4867 5.0421 5.0421 6.5609 6.5609 7.1852 7.1852 7.4317 7.4317 14.3540 14.3540 15.3412 15.3412 16.1882 16.1882 17.0911 17.0911 17.6681 17.6681 18.2859 18.2859 19.1810 19.1810 19.6929 19.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-0.6003 ( 5268 PWs) bands (ev): -12.8270 -12.8270 -8.6560 -8.6560 -8.0033 -8.0033 -3.1603 -3.1603 -2.1246 -2.1246 1.1793 1.1793 5.1116 5.1116 5.6633 5.6633 5.7357 5.7357 6.2227 6.2227 6.5549 6.5549 14.0856 14.0856 16.6599 16.6599 16.9310 16.9310 18.1486 18.1486 18.2237 18.2237 18.3732 18.3732 18.5809 18.5809 20.2639 20.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0245 0.0291 ( 5244 PWs) bands (ev): -13.0503 -13.0503 -9.3404 -9.3404 -6.7991 -6.7991 -2.6984 -2.6984 -1.7901 -1.7901 0.3174 0.3174 4.2914 4.2914 4.7872 4.7872 6.5516 6.5516 7.2262 7.2262 7.4068 7.4068 14.7645 14.7645 15.1746 15.1746 15.9431 15.9431 16.5325 16.5325 16.8919 16.8919 18.1335 18.1335 18.6519 18.6519 19.0438 19.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0245 0.2001 ( 5260 PWs) bands (ev): -12.8814 -12.8814 -10.1023 -10.1023 -5.2722 -5.2722 -2.7798 -2.7798 -1.8399 -1.8399 -1.4323 -1.4323 3.8024 3.8024 4.3270 4.3270 7.7079 7.7079 8.5201 8.5201 9.1225 9.1225 13.5550 13.5550 14.1854 14.1854 15.0812 15.0812 16.4637 16.4637 16.6455 16.6455 16.7477 16.7477 17.7465 17.7465 18.9073 18.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7993 0.7993 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0245 0.3710 ( 5260 PWs) bands (ev): -12.6979 -12.6979 -10.4650 -10.4650 -3.8417 -3.8417 -3.3986 -3.3986 -2.5344 -2.5344 -1.9165 -1.9165 3.6238 3.6238 4.2602 4.2602 8.2690 8.2690 9.1855 9.1855 10.2409 10.2409 12.6691 12.6691 13.8004 13.8004 14.9079 14.9079 15.6248 15.6248 16.3070 16.3070 16.7943 16.7943 18.0392 18.0392 18.9144 18.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1147 0.1147 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0245-0.4838 ( 5254 PWs) bands (ev): -12.7323 -12.7323 -10.2089 -10.2089 -5.3178 -5.3178 -2.9551 -2.9551 -1.9779 -1.9779 -1.4523 -1.4523 3.7591 3.7591 4.5415 4.5415 7.5894 7.5894 8.6333 8.6333 9.1372 9.1372 13.4032 13.4032 14.8734 14.8734 15.1040 15.1040 16.0128 16.0128 16.6247 16.6247 17.2462 17.2462 18.1943 18.1943 19.2249 19.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0245-0.3128 ( 5256 PWs) bands (ev): -12.9264 -12.9264 -9.4149 -9.4149 -6.8501 -6.8501 -2.8671 -2.8671 -1.9369 -1.9369 0.2883 0.2883 4.2426 4.2426 5.0202 5.0202 6.4647 6.4647 7.2013 7.2013 7.5736 7.5736 14.9529 14.9529 15.0452 15.0452 16.1104 16.1104 16.7941 16.7941 17.1166 17.1166 18.0145 18.0145 18.5045 18.5045 19.2181 19.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1159 0.1159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0245-0.1418 ( 5259 PWs) bands (ev): -13.0662 -13.0662 -8.5596 -8.5596 -7.8821 -7.8821 -2.7513 -2.7513 -1.8519 -1.8519 1.2430 1.2430 4.9142 4.9142 5.0609 5.0609 5.9065 5.9065 6.2369 6.2369 6.7219 6.7219 14.9000 14.9000 15.9296 15.9296 16.6151 16.6151 17.1785 17.1785 17.5369 17.5369 18.2424 18.2424 18.5719 18.5719 19.0168 19.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1930 0.0583 ( 5260 PWs) bands (ev): -12.8814 -12.8814 -10.1023 -10.1023 -5.2722 -5.2722 -2.7798 -2.7798 -1.8399 -1.8399 -1.4323 -1.4323 3.8024 3.8024 4.3270 4.3270 7.7079 7.7079 8.5201 8.5201 9.1225 9.1225 13.5550 13.5550 14.1854 14.1854 15.0812 15.0812 16.4637 16.4637 16.6455 16.6455 16.7477 16.7477 17.7465 17.7465 18.9073 18.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7993 0.7993 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1930 0.2292 ( 5234 PWs) bands (ev): -12.7274 -12.7274 -10.4715 -10.4715 -3.8010 -3.8010 -3.3670 -3.3670 -2.4820 -2.4820 -1.9246 -1.9246 3.8095 3.8095 4.2480 4.2480 8.2600 8.2600 8.9747 8.9747 10.1968 10.1968 12.9222 12.9222 13.1572 13.1572 14.8687 14.8687 15.6482 15.6482 16.8206 16.8206 16.8537 16.8537 18.0708 18.0708 18.0778 18.0778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0184 0.0184 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1930 0.4002 ( 5271 PWs) bands (ev): -12.6968 -12.6968 -10.2815 -10.2815 -5.2739 -5.2739 -2.9773 -2.9773 -2.0485 -2.0485 -1.4202 -1.4202 4.0971 4.0971 4.6225 4.6225 7.5127 7.5127 8.2839 8.2839 9.0648 9.0648 13.5459 13.5459 14.3065 14.3065 15.4739 15.4739 16.1184 16.1184 16.8262 16.8262 17.1162 17.1162 18.0176 18.0176 18.7165 18.7165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1930-0.4546 ( 5271 PWs) bands (ev): -12.8196 -12.8196 -9.5371 -9.5371 -6.8249 -6.8249 -3.0070 -3.0070 -2.0745 -2.0745 0.3053 0.3053 4.6003 4.6003 5.1834 5.1834 6.3351 6.3351 7.1028 7.1028 7.3566 7.3566 14.7921 14.7921 15.7412 15.7412 15.9207 15.9207 16.5259 16.5259 17.5276 17.5276 18.1823 18.1823 18.2845 18.2845 19.0838 19.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1930-0.2837 ( 5256 PWs) bands (ev): -12.9490 -12.9490 -8.6125 -8.6125 -7.9406 -7.9406 -2.9213 -2.9213 -2.0124 -2.0124 1.2108 1.2108 4.8562 4.8562 5.2837 5.2837 5.9179 5.9179 6.2589 6.2589 6.7547 6.7547 15.3152 15.3152 15.4877 15.4877 16.9321 16.9321 17.0978 17.0978 17.8170 17.8170 18.3700 18.3700 18.6497 18.6497 19.4706 19.4707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1930-0.1127 ( 5263 PWs) bands (ev): -12.9797 -12.9797 -9.3476 -9.3476 -6.8620 -6.8620 -2.7897 -2.7897 -1.8992 -1.8992 0.2780 0.2780 4.1477 4.1477 4.9353 4.9353 6.5320 6.5320 7.2672 7.2672 7.5557 7.5557 14.8639 14.8639 15.6904 15.6904 15.8926 15.8926 16.1752 16.1752 16.9568 16.9568 18.0120 18.0120 18.7515 18.7515 19.4800 19.4800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3614 0.0874 ( 5260 PWs) bands (ev): -12.6979 -12.6979 -10.4650 -10.4650 -3.8417 -3.8417 -3.3986 -3.3986 -2.5344 -2.5344 -1.9165 -1.9165 3.6238 3.6238 4.2602 4.2602 8.2690 8.2690 9.1855 9.1855 10.2409 10.2409 12.6691 12.6691 13.8004 13.8004 14.9079 14.9079 15.6248 15.6248 16.3070 16.3070 16.7943 16.7943 18.0392 18.0392 18.9144 18.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1147 0.1147 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3614 0.2583 ( 5271 PWs) bands (ev): -12.6968 -12.6968 -10.2815 -10.2815 -5.2739 -5.2739 -2.9773 -2.9773 -2.0485 -2.0485 -1.4202 -1.4202 4.0971 4.0971 4.6225 4.6225 7.5127 7.5127 8.2839 8.2839 9.0648 9.0648 13.5459 13.5459 14.3065 14.3065 15.4739 15.4739 16.1184 16.1184 16.8262 16.8262 17.1162 17.1162 18.0176 18.0176 18.7165 18.7165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3614 0.4293 ( 5266 PWs) bands (ev): -12.7663 -12.7663 -9.5918 -9.5918 -6.8118 -6.8118 -3.0697 -3.0697 -2.1709 -2.1709 0.3121 0.3121 4.8789 4.8789 5.2672 5.2672 6.2976 6.2976 7.0059 7.0059 7.1551 7.1551 14.9112 14.9112 15.5627 15.5627 15.8511 15.8511 16.7360 16.7360 17.4429 17.4429 18.5606 18.5606 18.9024 18.9024 19.0532 19.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9042 0.9042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3614-0.4255 ( 5278 PWs) bands (ev): -12.8280 -12.8280 -8.6731 -8.6731 -7.9811 -7.9811 -3.1088 -3.1088 -2.1772 -2.1772 1.1783 1.1783 4.9427 4.9427 5.5488 5.5488 5.8533 5.8533 6.2073 6.2073 6.6958 6.6958 14.8235 14.8235 16.2898 16.2898 17.0763 17.0763 17.7458 17.7458 17.9301 17.9301 18.3547 18.3547 19.1166 19.1166 19.7047 19.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3614-0.2545 ( 5268 PWs) bands (ev): -12.8343 -12.8343 -9.3605 -9.3605 -6.9791 -6.9791 -3.0077 -3.0077 -2.0936 -2.0936 0.2001 0.2001 4.0720 4.0720 4.9053 4.9053 6.7602 6.7602 7.2713 7.2713 7.7292 7.7292 14.8254 14.8254 15.5983 15.5983 16.3598 16.3598 16.5322 16.5322 17.4203 17.4203 18.2130 18.2130 19.5196 19.5196 19.6406 19.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3614-0.0836 ( 5263 PWs) bands (ev): -12.7747 -12.7747 -10.1169 -10.1169 -5.3608 -5.3608 -2.9079 -2.9079 -1.9776 -1.9776 -1.5027 -1.5027 3.6094 3.6094 4.3821 4.3821 7.7635 7.7635 8.7833 8.7833 9.1690 9.1690 13.6870 13.6870 14.8079 14.8079 15.2083 15.2083 15.8461 15.8461 16.2179 16.2179 17.0835 17.0835 18.7523 18.7523 19.7682 19.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4809-0.0583 ( 5254 PWs) bands (ev): -12.7323 -12.7323 -10.2089 -10.2089 -5.3178 -5.3178 -2.9551 -2.9551 -1.9779 -1.9779 -1.4523 -1.4523 3.7591 3.7591 4.5415 4.5415 7.5894 7.5894 8.6333 8.6333 9.1372 9.1372 13.4032 13.4032 14.8734 14.8734 15.1040 15.1040 16.0128 16.0128 16.6247 16.6247 17.2462 17.2462 18.1943 18.1943 19.2249 19.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4809 0.1127 ( 5271 PWs) bands (ev): -12.8196 -12.8196 -9.5371 -9.5371 -6.8249 -6.8249 -3.0070 -3.0070 -2.0745 -2.0745 0.3053 0.3053 4.6003 4.6003 5.1834 5.1834 6.3351 6.3351 7.1028 7.1028 7.3566 7.3566 14.7921 14.7921 15.7412 15.7412 15.9207 15.9207 16.5259 16.5259 17.5276 17.5276 18.1823 18.1823 18.2845 18.2845 19.0838 19.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4809 0.2837 ( 5278 PWs) bands (ev): -12.8280 -12.8280 -8.6731 -8.6731 -7.9811 -7.9811 -3.1088 -3.1088 -2.1772 -2.1772 1.1783 1.1783 4.9427 4.9427 5.5488 5.5488 5.8533 5.8533 6.2073 6.2073 6.6958 6.6958 14.8235 14.8235 16.2898 16.2898 17.0763 17.0763 17.7458 17.7458 17.9301 17.9301 18.3547 18.3547 19.1166 19.1166 19.7047 19.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4809-0.5711 ( 5257 PWs) bands (ev): -12.7593 -12.7593 -9.3660 -9.3660 -7.0331 -7.0331 -3.1381 -3.1381 -2.1762 -2.1762 0.1618 0.1618 4.1900 4.1900 4.6785 4.6785 7.0126 7.0126 7.2816 7.2816 7.6895 7.6895 14.5024 14.5024 16.0721 16.0721 16.4095 16.4095 17.2470 17.2470 17.9143 17.9143 18.2353 18.2353 18.9421 18.9421 19.8794 19.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4809-0.4002 ( 5260 PWs) bands (ev): -12.6680 -12.6680 -10.1228 -10.1228 -5.4426 -5.4426 -3.0650 -3.0650 -2.1119 -2.1119 -1.5750 -1.5750 3.6323 3.6323 4.1930 4.1930 8.0346 8.0346 8.8332 8.8332 9.1933 9.1933 14.0927 14.0927 14.6751 14.6751 15.0973 15.0973 16.0817 16.0817 16.3652 16.3652 17.8666 17.8666 19.2514 19.2514 20.0628 20.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4809-0.2292 ( 5268 PWs) bands (ev): -12.6473 -12.6473 -10.4333 -10.4333 -3.9167 -3.9167 -3.4611 -3.4611 -2.6088 -2.6088 -1.9896 -1.9896 3.4373 3.4373 4.1675 4.1675 8.4262 8.4262 9.4172 9.4172 10.2954 10.2954 12.8743 12.8743 14.2803 14.2803 14.9546 14.9546 15.2115 15.2115 15.5826 15.5826 17.6281 17.6281 19.1920 19.1920 19.7128 19.7130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3124-0.0291 ( 5256 PWs) bands (ev): -12.9264 -12.9264 -9.4149 -9.4149 -6.8501 -6.8501 -2.8671 -2.8671 -1.9369 -1.9369 0.2883 0.2883 4.2426 4.2426 5.0202 5.0202 6.4647 6.4647 7.2013 7.2013 7.5736 7.5736 14.9529 14.9529 15.0452 15.0452 16.1104 16.1104 16.7942 16.7942 17.1166 17.1166 18.0145 18.0145 18.5045 18.5045 19.2181 19.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1159 0.1159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3124 0.1418 ( 5256 PWs) bands (ev): -12.9490 -12.9490 -8.6125 -8.6125 -7.9406 -7.9406 -2.9213 -2.9213 -2.0124 -2.0124 1.2108 1.2108 4.8562 4.8562 5.2837 5.2837 5.9179 5.9179 6.2589 6.2589 6.7547 6.7547 15.3152 15.3152 15.4877 15.4877 16.9321 16.9321 17.0978 17.0978 17.8170 17.8170 18.3700 18.3700 18.6497 18.6497 19.4706 19.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3124 0.3128 ( 5268 PWs) bands (ev): -12.8343 -12.8343 -9.3605 -9.3605 -6.9791 -6.9791 -3.0077 -3.0077 -2.0936 -2.0936 0.2001 0.2001 4.0720 4.0720 4.9053 4.9053 6.7602 6.7602 7.2713 7.2713 7.7292 7.7292 14.8254 14.8254 15.5983 15.5983 16.3598 16.3598 16.5322 16.5322 17.4203 17.4203 18.2130 18.2130 19.5196 19.5196 19.6406 19.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3124-0.5420 ( 5260 PWs) bands (ev): -12.6680 -12.6680 -10.1228 -10.1228 -5.4426 -5.4426 -3.0650 -3.0650 -2.1119 -2.1119 -1.5750 -1.5750 3.6323 3.6323 4.1930 4.1930 8.0346 8.0346 8.8332 8.8332 9.1933 9.1933 14.0927 14.0927 14.6751 14.6751 15.0973 15.0973 16.0817 16.0817 16.3652 16.3652 17.8666 17.8666 19.2514 19.2514 20.0628 20.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3124-0.3710 ( 5279 PWs) bands (ev): -12.6264 -12.6264 -10.4071 -10.4071 -3.9511 -3.9511 -3.4923 -3.4923 -2.6500 -2.6500 -2.0500 -2.0500 3.4657 3.4657 4.0182 4.0182 8.5704 8.5704 9.4204 9.4204 10.3189 10.3189 13.2056 13.2056 14.1826 14.1826 14.9688 14.9688 14.9993 14.9993 16.1743 16.1743 16.9373 16.9373 19.6862 19.6862 19.8328 19.8328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3124-0.2001 ( 5263 PWs) bands (ev): -12.7747 -12.7747 -10.1169 -10.1169 -5.3608 -5.3608 -2.9079 -2.9079 -1.9776 -1.9776 -1.5027 -1.5027 3.6094 3.6094 4.3821 4.3821 7.7635 7.7635 8.7833 8.7833 9.1690 9.1690 13.6870 13.6870 14.8079 14.8079 15.2083 15.2083 15.8461 15.8461 16.2179 16.2179 17.0835 17.0835 18.7523 18.7523 19.7682 19.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1439-0.0000 ( 5259 PWs) bands (ev): -13.0662 -13.0662 -8.5596 -8.5596 -7.8821 -7.8821 -2.7513 -2.7513 -1.8519 -1.8519 1.2430 1.2430 4.9142 4.9142 5.0609 5.0609 5.9065 5.9065 6.2369 6.2369 6.7219 6.7219 14.9000 14.9000 15.9296 15.9296 16.6151 16.6151 17.1785 17.1785 17.5369 17.5369 18.2424 18.2424 18.5719 18.5719 19.0168 19.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1439 0.1710 ( 5263 PWs) bands (ev): -12.9797 -12.9797 -9.3476 -9.3476 -6.8620 -6.8620 -2.7897 -2.7897 -1.8992 -1.8992 0.2780 0.2780 4.1477 4.1477 4.9353 4.9353 6.5320 6.5320 7.2672 7.2672 7.5557 7.5557 14.8639 14.8639 15.6904 15.6904 15.8926 15.8926 16.1752 16.1752 16.9568 16.9568 18.0120 18.0120 18.7515 18.7515 19.4799 19.4800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1439 0.3419 ( 5263 PWs) bands (ev): -12.7747 -12.7747 -10.1169 -10.1169 -5.3608 -5.3608 -2.9079 -2.9079 -1.9776 -1.9776 -1.5027 -1.5027 3.6094 3.6094 4.3821 4.3821 7.7635 7.7635 8.7833 8.7833 9.1690 9.1690 13.6870 13.6870 14.8079 14.8079 15.2083 15.2083 15.8461 15.8461 16.2179 16.2179 17.0835 17.0835 18.7523 18.7523 19.7682 19.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1439-0.5129 ( 5268 PWs) bands (ev): -12.6473 -12.6473 -10.4333 -10.4333 -3.9167 -3.9167 -3.4611 -3.4611 -2.6088 -2.6088 -1.9896 -1.9896 3.4373 3.4373 4.1675 4.1675 8.4262 8.4262 9.4172 9.4172 10.2954 10.2954 12.8743 12.8743 14.2803 14.2803 14.9546 14.9546 15.2115 15.2115 15.5826 15.5826 17.6281 17.6281 19.1920 19.1920 19.7128 19.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1439-0.3419 ( 5263 PWs) bands (ev): -12.7747 -12.7747 -10.1169 -10.1169 -5.3608 -5.3608 -2.9079 -2.9079 -1.9776 -1.9776 -1.5027 -1.5027 3.6094 3.6094 4.3821 4.3821 7.7635 7.7635 8.7833 8.7833 9.1690 9.1690 13.6870 13.6870 14.8079 14.8079 15.2083 15.2083 15.8461 15.8461 16.2179 16.2179 17.0835 17.0835 18.7523 18.7523 19.7682 19.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1439-0.1710 ( 5263 PWs) bands (ev): -12.9797 -12.9797 -9.3476 -9.3476 -6.8620 -6.8620 -2.7897 -2.7897 -1.8992 -1.8992 0.2780 0.2780 4.1477 4.1477 4.9353 4.9353 6.5320 6.5320 7.2672 7.2672 7.5557 7.5557 14.8639 14.8639 15.6904 15.6904 15.8926 15.8926 16.1752 16.1752 16.9568 16.9568 18.0120 18.0120 18.7515 18.7515 19.4799 19.4800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0490 0.0583 ( 5247 PWs) bands (ev): -12.8304 -12.8304 -10.1436 -10.1436 -5.2884 -5.2884 -2.8340 -2.8340 -1.8704 -1.8704 -1.4320 -1.4320 3.6828 3.6828 4.4632 4.4632 7.6077 7.6077 8.6423 8.6423 9.1431 9.1431 13.3248 13.3248 14.6556 14.6556 15.4019 15.4019 16.1480 16.1480 16.6158 16.6158 17.1611 17.1611 17.3152 17.3152 18.9125 18.9125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0490 0.2292 ( 5260 PWs) bands (ev): -12.6979 -12.6979 -10.4650 -10.4650 -3.8417 -3.8417 -3.3986 -3.3986 -2.5344 -2.5344 -1.9165 -1.9165 3.6238 3.6238 4.2602 4.2602 8.2690 8.2690 9.1855 9.1855 10.2409 10.2409 12.6691 12.6691 13.8004 13.8004 14.9079 14.9079 15.6248 15.6248 16.3070 16.3070 16.7943 16.7943 18.0392 18.0392 18.9144 18.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1147 0.1147 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0490 0.4002 ( 5272 PWs) bands (ev): -12.6858 -12.6858 -10.2319 -10.2319 -5.3309 -5.3309 -3.0274 -3.0274 -2.0502 -2.0502 -1.4683 -1.4683 3.9824 3.9824 4.4435 4.4435 7.6990 7.6990 8.4711 8.4711 9.1120 9.1120 13.6573 13.6573 14.6296 14.6296 14.7703 14.7703 16.0355 16.0355 16.9890 16.9890 17.1129 17.1129 19.0459 19.0459 19.2197 19.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0490-0.4546 ( 5259 PWs) bands (ev): -12.7991 -12.7991 -9.4810 -9.4810 -6.8966 -6.8966 -3.0792 -3.0792 -2.0827 -2.0827 0.2565 0.2565 4.4867 4.4867 5.0421 5.0421 6.5609 6.5609 7.1852 7.1852 7.4317 7.4317 14.3540 14.3540 15.3412 15.3412 16.1882 16.1882 17.0911 17.0911 17.6681 17.6681 18.2859 18.2859 19.1810 19.1810 19.6929 19.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0490-0.2837 ( 5260 PWs) bands (ev): -12.9087 -12.9087 -8.6239 -8.6239 -7.9666 -7.9666 -3.0050 -3.0050 -2.0431 -2.0431 1.2005 1.2005 4.9630 4.9630 5.3099 5.3099 5.9285 5.9285 6.2479 6.2479 6.7154 6.7154 14.4672 14.4672 16.2117 16.2117 16.7655 16.7655 17.4630 17.4630 17.7416 17.7416 18.7590 18.7590 19.2278 19.2278 19.5446 19.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5188 0.5188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0490-0.1127 ( 5256 PWs) bands (ev): -12.9264 -12.9264 -9.4149 -9.4149 -6.8501 -6.8501 -2.8671 -2.8671 -1.9369 -1.9369 0.2883 0.2883 4.2426 4.2426 5.0202 5.0202 6.4647 6.4647 7.2013 7.2013 7.5736 7.5736 14.9529 14.9529 15.0452 15.0452 16.1104 16.1104 16.7941 16.7941 17.1166 17.1166 18.0145 18.0145 18.5045 18.5045 19.2181 19.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1159 0.1159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2175 0.0874 ( 5260 PWs) bands (ev): -12.6979 -12.6979 -10.4650 -10.4650 -3.8417 -3.8417 -3.3986 -3.3986 -2.5344 -2.5344 -1.9165 -1.9165 3.6238 3.6238 4.2602 4.2602 8.2690 8.2690 9.1855 9.1855 10.2409 10.2409 12.6691 12.6691 13.8004 13.8004 14.9079 14.9079 15.6248 15.6248 16.3070 16.3070 16.7943 16.7943 18.0392 18.0392 18.9144 18.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1147 0.1147 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2175 0.2583 ( 5271 PWs) bands (ev): -12.6968 -12.6968 -10.2815 -10.2815 -5.2739 -5.2739 -2.9773 -2.9773 -2.0485 -2.0485 -1.4202 -1.4202 4.0971 4.0971 4.6225 4.6225 7.5127 7.5127 8.2839 8.2839 9.0648 9.0648 13.5459 13.5459 14.3065 14.3065 15.4739 15.4739 16.1184 16.1184 16.8262 16.8262 17.1162 17.1162 18.0176 18.0176 18.7165 18.7165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2175 0.4293 ( 5266 PWs) bands (ev): -12.7663 -12.7663 -9.5918 -9.5918 -6.8118 -6.8118 -3.0697 -3.0697 -2.1709 -2.1709 0.3121 0.3121 4.8789 4.8789 5.2672 5.2672 6.2976 6.2976 7.0059 7.0059 7.1551 7.1551 14.9112 14.9112 15.5627 15.5627 15.8511 15.8511 16.7360 16.7360 17.4429 17.4429 18.5606 18.5606 18.9024 18.9024 19.0532 19.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9042 0.9042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2175-0.4255 ( 5278 PWs) bands (ev): -12.8280 -12.8280 -8.6731 -8.6731 -7.9811 -7.9811 -3.1088 -3.1088 -2.1772 -2.1772 1.1783 1.1783 4.9427 4.9427 5.5488 5.5488 5.8533 5.8533 6.2073 6.2073 6.6958 6.6958 14.8235 14.8235 16.2898 16.2898 17.0763 17.0763 17.7458 17.7458 17.9301 17.9301 18.3547 18.3547 19.1166 19.1166 19.7047 19.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2175-0.2545 ( 5268 PWs) bands (ev): -12.8343 -12.8343 -9.3605 -9.3605 -6.9791 -6.9791 -3.0077 -3.0077 -2.0936 -2.0936 0.2001 0.2001 4.0720 4.0720 4.9053 4.9053 6.7602 6.7602 7.2713 7.2713 7.7292 7.7292 14.8254 14.8254 15.5983 15.5983 16.3598 16.3598 16.5322 16.5322 17.4203 17.4203 18.2130 18.2130 19.5196 19.5196 19.6406 19.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2175-0.0836 ( 5263 PWs) bands (ev): -12.7747 -12.7747 -10.1169 -10.1169 -5.3608 -5.3608 -2.9079 -2.9079 -1.9776 -1.9776 -1.5027 -1.5027 3.6094 3.6094 4.3821 4.3821 7.7635 7.7635 8.7833 8.7833 9.1690 9.1690 13.6870 13.6870 14.8079 14.8079 15.2083 15.2083 15.8461 15.8461 16.2179 16.2179 17.0835 17.0835 18.7523 18.7523 19.7682 19.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3860 0.1165 ( 5272 PWs) bands (ev): -12.6858 -12.6858 -10.2319 -10.2319 -5.3309 -5.3309 -3.0274 -3.0274 -2.0502 -2.0502 -1.4683 -1.4683 3.9824 3.9824 4.4435 4.4435 7.6990 7.6990 8.4711 8.4711 9.1120 9.1120 13.6573 13.6573 14.6296 14.6296 14.7703 14.7703 16.0355 16.0355 16.9890 16.9890 17.1129 17.1129 19.0459 19.0459 19.2197 19.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3860 0.2875 ( 5266 PWs) bands (ev): -12.7663 -12.7663 -9.5918 -9.5918 -6.8118 -6.8118 -3.0697 -3.0697 -2.1709 -2.1709 0.3121 0.3121 4.8789 4.8789 5.2672 5.2672 6.2976 6.2976 7.0059 7.0059 7.1551 7.1551 14.9112 14.9112 15.5627 15.5627 15.8511 15.8511 16.7360 16.7360 17.4429 17.4429 18.5606 18.5606 18.9024 18.9024 19.0532 19.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9042 0.9042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3860 0.4584 ( 5281 PWs) bands (ev): -12.7876 -12.7876 -8.7082 -8.7082 -7.9729 -7.9729 -3.1255 -3.1255 -2.2834 -2.2834 1.1664 1.1664 4.9677 4.9677 5.3271 5.3271 6.0403 6.0403 6.1734 6.1734 6.7642 6.7642 15.7830 15.7830 15.8334 15.8334 17.1606 17.1606 17.6781 17.6781 18.0346 18.0346 18.8290 18.8290 18.8731 18.8731 19.8663 19.8663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3860-0.3964 ( 5292 PWs) bands (ev): -12.7400 -12.7400 -9.3070 -9.3070 -7.0983 -7.0983 -3.1253 -3.1253 -2.2592 -2.2592 0.1160 0.1160 3.9706 3.9706 4.5190 4.5190 7.1975 7.1975 7.3028 7.3028 7.8951 7.8951 15.5626 15.5626 15.9872 15.9872 16.8789 16.8789 17.1095 17.1095 17.6371 17.6371 17.8899 17.8899 18.9510 18.9510 19.9714 19.9715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3860-0.2254 ( 5276 PWs) bands (ev): -12.6612 -12.6612 -10.0628 -10.0628 -5.4972 -5.4972 -3.0601 -3.0601 -2.1641 -2.1641 -1.6314 -1.6314 3.4346 3.4346 4.0744 4.0744 8.1880 8.1880 9.0064 9.0064 9.2178 9.2178 14.4831 14.4831 15.1513 15.1513 15.6641 15.6641 15.8475 15.8475 16.1566 16.1566 17.1656 17.1656 19.4268 19.4268 20.4662 20.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3860-0.0545 ( 5279 PWs) bands (ev): -12.6264 -12.6264 -10.4071 -10.4071 -3.9511 -3.9511 -3.4923 -3.4923 -2.6500 -2.6500 -2.0500 -2.0500 3.4657 3.4657 4.0182 4.0182 8.5704 8.5704 9.4204 9.4204 10.3189 10.3189 13.2056 13.2056 14.1826 14.1826 14.9688 14.9688 14.9993 14.9993 16.1743 16.1743 16.9373 16.9373 19.6862 19.6862 19.8328 19.8328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-0.0291 ( 5259 PWs) bands (ev): -12.7991 -12.7991 -9.4810 -9.4810 -6.8966 -6.8966 -3.0792 -3.0792 -2.0827 -2.0827 0.2565 0.2565 4.4867 4.4867 5.0421 5.0421 6.5609 6.5609 7.1852 7.1852 7.4317 7.4317 14.3540 14.3540 15.3412 15.3412 16.1882 16.1882 17.0911 17.0911 17.6681 17.6681 18.2859 18.2859 19.1810 19.1810 19.6929 19.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563 0.1418 ( 5278 PWs) bands (ev): -12.8280 -12.8280 -8.6731 -8.6731 -7.9811 -7.9811 -3.1088 -3.1088 -2.1772 -2.1772 1.1783 1.1783 4.9427 4.9427 5.5488 5.5488 5.8533 5.8533 6.2073 6.2073 6.6958 6.6958 14.8235 14.8235 16.2898 16.2898 17.0763 17.0763 17.7458 17.7458 17.9301 17.9301 18.3547 18.3547 19.1166 19.1166 19.7047 19.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563 0.3128 ( 5292 PWs) bands (ev): -12.7400 -12.7400 -9.3070 -9.3070 -7.0983 -7.0983 -3.1253 -3.1253 -2.2592 -2.2592 0.1160 0.1160 3.9706 3.9706 4.5190 4.5190 7.1975 7.1975 7.3028 7.3028 7.8951 7.8951 15.5626 15.5626 15.9872 15.9872 16.8789 16.8789 17.1095 17.1095 17.6371 17.6371 17.8899 17.8899 18.9510 18.9510 19.9714 19.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-0.5420 ( 5292 PWs) bands (ev): -12.6033 -12.6033 -10.0352 -10.0352 -5.5613 -5.5613 -3.1408 -3.1408 -2.2429 -2.2429 -1.6899 -1.6899 3.3737 3.3737 3.8243 3.8243 8.4543 8.4543 9.0933 9.0933 9.2406 9.2406 14.9689 14.9689 15.3200 15.3200 15.6569 15.6569 16.1825 16.1825 16.7108 16.7108 17.9753 17.9753 18.0822 18.0822 20.5328 20.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-0.3710 ( 5280 PWs) bands (ev): -12.5567 -12.5567 -10.3429 -10.3429 -4.0546 -4.0546 -3.5823 -3.5823 -2.7489 -2.7489 -2.1819 -2.1819 3.2494 3.2494 3.7325 3.7325 8.9057 8.9057 9.6360 9.6360 10.3747 10.3747 13.8850 13.8850 14.5094 14.5094 15.0284 15.0284 15.7229 15.7229 15.7710 15.7710 17.7525 17.7525 18.5780 18.5780 20.8360 20.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-0.2001 ( 5260 PWs) bands (ev): -12.6680 -12.6680 -10.1228 -10.1228 -5.4426 -5.4426 -3.0650 -3.0650 -2.1119 -2.1119 -1.5750 -1.5750 3.6323 3.6323 4.1930 4.1930 8.0346 8.0346 8.8332 8.8332 9.1933 9.1933 14.0927 14.0927 14.6751 14.6751 15.0973 15.0973 16.0817 16.0817 16.3652 16.3652 17.8666 17.8666 19.2514 19.2514 20.0628 20.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2879-0.0000 ( 5260 PWs) bands (ev): -12.9087 -12.9087 -8.6239 -8.6239 -7.9666 -7.9666 -3.0050 -3.0050 -2.0431 -2.0431 1.2005 1.2005 4.9630 4.9630 5.3099 5.3099 5.9285 5.9285 6.2479 6.2479 6.7154 6.7154 14.4672 14.4672 16.2117 16.2117 16.7655 16.7655 17.4630 17.4630 17.7416 17.7416 18.7590 18.7590 19.2278 19.2278 19.5446 19.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5188 0.5188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2879 0.1710 ( 5268 PWs) bands (ev): -12.8343 -12.8343 -9.3605 -9.3605 -6.9791 -6.9791 -3.0077 -3.0077 -2.0936 -2.0936 0.2001 0.2001 4.0720 4.0720 4.9053 4.9053 6.7602 6.7602 7.2713 7.2713 7.7292 7.7292 14.8254 14.8254 15.5983 15.5983 16.3598 16.3598 16.5322 16.5322 17.4203 17.4203 18.2130 18.2130 19.5196 19.5196 19.6406 19.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2879 0.3419 ( 5276 PWs) bands (ev): -12.6612 -12.6612 -10.0628 -10.0628 -5.4972 -5.4972 -3.0601 -3.0601 -2.1641 -2.1641 -1.6314 -1.6314 3.4346 3.4346 4.0744 4.0744 8.1880 8.1880 9.0064 9.0064 9.2178 9.2178 14.4831 14.4831 15.1513 15.1513 15.6641 15.6641 15.8475 15.8475 16.1566 16.1566 17.1656 17.1656 19.4268 19.4268 20.4662 20.4675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2879-0.5129 ( 5280 PWs) bands (ev): -12.5567 -12.5567 -10.3429 -10.3429 -4.0546 -4.0546 -3.5823 -3.5823 -2.7489 -2.7489 -2.1819 -2.1819 3.2494 3.2494 3.7325 3.7325 8.9057 8.9057 9.6360 9.6360 10.3747 10.3747 13.8850 13.8850 14.5094 14.5094 15.0284 15.0284 15.7229 15.7229 15.7710 15.7710 17.7525 17.7525 18.5780 18.5780 20.8356 20.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2879-0.3419 ( 5276 PWs) bands (ev): -12.6612 -12.6612 -10.0628 -10.0628 -5.4972 -5.4972 -3.0601 -3.0601 -2.1641 -2.1641 -1.6314 -1.6314 3.4346 3.4346 4.0744 4.0744 8.1880 8.1880 9.0064 9.0064 9.2178 9.2178 14.4831 14.4831 15.1513 15.1513 15.6641 15.6641 15.8475 15.8475 16.1566 16.1566 17.1656 17.1656 19.4268 19.4268 20.4662 20.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2879-0.1710 ( 5268 PWs) bands (ev): -12.8343 -12.8343 -9.3605 -9.3605 -6.9791 -6.9791 -3.0077 -3.0077 -2.0936 -2.0936 0.2001 0.2001 4.0720 4.0720 4.9053 4.9053 6.7602 6.7602 7.2713 7.2713 7.7292 7.7292 14.8254 14.8254 15.5983 15.5983 16.3598 16.3598 16.5322 16.5322 17.4203 17.4203 18.2130 18.2130 19.5196 19.5196 19.6406 19.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1194 0.0291 ( 5256 PWs) bands (ev): -12.9264 -12.9264 -9.4149 -9.4149 -6.8501 -6.8501 -2.8671 -2.8671 -1.9369 -1.9369 0.2883 0.2883 4.2426 4.2426 5.0202 5.0202 6.4647 6.4647 7.2013 7.2013 7.5736 7.5736 14.9529 14.9529 15.0452 15.0452 16.1104 16.1104 16.7942 16.7942 17.1166 17.1166 18.0145 18.0145 18.5045 18.5045 19.2181 19.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1159 0.1159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1194 0.2001 ( 5263 PWs) bands (ev): -12.7747 -12.7747 -10.1169 -10.1169 -5.3608 -5.3608 -2.9079 -2.9079 -1.9776 -1.9776 -1.5027 -1.5027 3.6094 3.6094 4.3821 4.3821 7.7635 7.7635 8.7833 8.7833 9.1690 9.1690 13.6870 13.6870 14.8079 14.8079 15.2083 15.2083 15.8461 15.8461 16.2179 16.2179 17.0835 17.0835 18.7523 18.7523 19.7682 19.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1194 0.3710 ( 5279 PWs) bands (ev): -12.6264 -12.6264 -10.4071 -10.4071 -3.9511 -3.9511 -3.4923 -3.4923 -2.6500 -2.6500 -2.0500 -2.0500 3.4657 3.4657 4.0182 4.0182 8.5704 8.5704 9.4204 9.4204 10.3189 10.3189 13.2056 13.2056 14.1826 14.1826 14.9688 14.9688 14.9993 14.9993 16.1743 16.1743 16.9373 16.9373 19.6862 19.6862 19.8328 19.8328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1194-0.4838 ( 5260 PWs) bands (ev): -12.6680 -12.6680 -10.1228 -10.1228 -5.4426 -5.4426 -3.0650 -3.0650 -2.1119 -2.1119 -1.5750 -1.5750 3.6323 3.6323 4.1930 4.1930 8.0346 8.0346 8.8332 8.8332 9.1933 9.1933 14.0927 14.0927 14.6751 14.6751 15.0973 15.0973 16.0817 16.0817 16.3652 16.3652 17.8666 17.8666 19.2514 19.2514 20.0628 20.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1194-0.3128 ( 5268 PWs) bands (ev): -12.8343 -12.8343 -9.3605 -9.3605 -6.9791 -6.9791 -3.0077 -3.0077 -2.0936 -2.0936 0.2001 0.2001 4.0720 4.0720 4.9053 4.9053 6.7602 6.7602 7.2713 7.2713 7.7292 7.7292 14.8254 14.8254 15.5983 15.5983 16.3598 16.3598 16.5322 16.5322 17.4203 17.4203 18.2130 18.2130 19.5196 19.5196 19.6406 19.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1194-0.1418 ( 5256 PWs) bands (ev): -12.9490 -12.9490 -8.6125 -8.6125 -7.9406 -7.9406 -2.9213 -2.9213 -2.0124 -2.0124 1.2108 1.2108 4.8562 4.8562 5.2837 5.2837 5.9179 5.9179 6.2589 6.2589 6.7547 6.7547 15.3152 15.3152 15.4877 15.4877 16.9321 16.9321 17.0978 17.0978 17.8170 17.8170 18.3700 18.3700 18.6497 18.6497 19.4706 19.4707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0736-0.0874 ( 5258 PWs) bands (ev): -12.6918 -12.6918 -10.4784 -10.4784 -3.8447 -3.8447 -3.3980 -3.3980 -2.5328 -2.5328 -1.8705 -1.8705 3.4692 3.4692 4.3480 4.3480 8.1947 8.1947 9.3184 9.3184 10.2519 10.2519 12.4406 12.4406 14.1652 14.1652 14.9073 14.9073 16.0206 16.0206 16.3968 16.3968 16.7593 16.7593 17.1276 17.1276 19.2854 19.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6286 0.6286 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0736 0.0836 ( 5254 PWs) bands (ev): -12.7323 -12.7323 -10.2089 -10.2089 -5.3178 -5.3178 -2.9551 -2.9551 -1.9779 -1.9779 -1.4523 -1.4523 3.7591 3.7591 4.5415 4.5415 7.5894 7.5894 8.6333 8.6333 9.1372 9.1372 13.4032 13.4032 14.8734 14.8734 15.1040 15.1040 16.0128 16.0128 16.6247 16.6247 17.2462 17.2462 18.1943 18.1943 19.2249 19.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0736 0.2545 ( 5259 PWs) bands (ev): -12.7991 -12.7991 -9.4810 -9.4810 -6.8966 -6.8966 -3.0792 -3.0792 -2.0827 -2.0827 0.2565 0.2565 4.4867 4.4867 5.0421 5.0421 6.5609 6.5609 7.1852 7.1852 7.4317 7.4317 14.3540 14.3540 15.3412 15.3412 16.1882 16.1882 17.0911 17.0911 17.6681 17.6681 18.2859 18.2859 19.1810 19.1810 19.6929 19.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0736-0.6003 ( 5268 PWs) bands (ev): -12.8270 -12.8270 -8.6560 -8.6560 -8.0033 -8.0033 -3.1603 -3.1603 -2.1246 -2.1246 1.1793 1.1793 5.1116 5.1116 5.6633 5.6633 5.7357 5.7357 6.2227 6.2227 6.5549 6.5549 14.0856 14.0856 16.6599 16.6599 16.9310 16.9310 18.1486 18.1486 18.2237 18.2237 18.3732 18.3732 18.5809 18.5809 20.2639 20.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0949-0.0583 ( 5254 PWs) bands (ev): -12.7323 -12.7323 -10.2089 -10.2089 -5.3178 -5.3178 -2.9551 -2.9551 -1.9779 -1.9779 -1.4523 -1.4523 3.7591 3.7591 4.5415 4.5415 7.5894 7.5894 8.6333 8.6333 9.1372 9.1372 13.4032 13.4032 14.8734 14.8734 15.1040 15.1040 16.0128 16.0128 16.6247 16.6247 17.2462 17.2462 18.1943 18.1943 19.2249 19.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0949 0.1127 ( 5271 PWs) bands (ev): -12.8196 -12.8196 -9.5371 -9.5371 -6.8249 -6.8249 -3.0070 -3.0070 -2.0745 -2.0745 0.3053 0.3053 4.6003 4.6003 5.1834 5.1834 6.3351 6.3351 7.1028 7.1028 7.3566 7.3566 14.7921 14.7921 15.7412 15.7412 15.9207 15.9207 16.5259 16.5259 17.5276 17.5276 18.1823 18.1823 18.2845 18.2845 19.0838 19.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0949 0.2837 ( 5278 PWs) bands (ev): -12.8280 -12.8280 -8.6731 -8.6731 -7.9811 -7.9811 -3.1088 -3.1088 -2.1772 -2.1772 1.1783 1.1783 4.9427 4.9427 5.5488 5.5488 5.8533 5.8533 6.2073 6.2073 6.6958 6.6958 14.8235 14.8235 16.2898 16.2898 17.0763 17.0763 17.7458 17.7458 17.9301 17.9301 18.3547 18.3547 19.1166 19.1166 19.7047 19.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0949-0.5711 ( 5257 PWs) bands (ev): -12.7593 -12.7593 -9.3660 -9.3660 -7.0331 -7.0331 -3.1381 -3.1381 -2.1762 -2.1762 0.1618 0.1618 4.1900 4.1900 4.6785 4.6785 7.0126 7.0126 7.2816 7.2816 7.6895 7.6895 14.5024 14.5024 16.0721 16.0721 16.4095 16.4095 17.2470 17.2470 17.9143 17.9143 18.2353 18.2353 18.9421 18.9421 19.8794 19.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0949-0.4002 ( 5260 PWs) bands (ev): -12.6680 -12.6680 -10.1228 -10.1228 -5.4426 -5.4426 -3.0650 -3.0650 -2.1119 -2.1119 -1.5750 -1.5750 3.6323 3.6323 4.1930 4.1930 8.0346 8.0346 8.8332 8.8332 9.1933 9.1933 14.0927 14.0927 14.6751 14.6751 15.0973 15.0973 16.0817 16.0817 16.3652 16.3652 17.8666 17.8666 19.2514 19.2514 20.0628 20.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0949-0.2292 ( 5268 PWs) bands (ev): -12.6473 -12.6473 -10.4333 -10.4333 -3.9167 -3.9167 -3.4611 -3.4611 -2.6088 -2.6088 -1.9896 -1.9896 3.4373 3.4373 4.1675 4.1675 8.4262 8.4262 9.4172 9.4172 10.2954 10.2954 12.8743 12.8743 14.2803 14.2803 14.9546 14.9546 15.2115 15.2115 15.5826 15.5826 17.6281 17.6281 19.1920 19.1920 19.7129 19.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2634-0.0291 ( 5259 PWs) bands (ev): -12.7991 -12.7991 -9.4810 -9.4810 -6.8966 -6.8966 -3.0792 -3.0792 -2.0827 -2.0827 0.2565 0.2565 4.4867 4.4867 5.0421 5.0421 6.5609 6.5609 7.1852 7.1852 7.4317 7.4317 14.3540 14.3540 15.3412 15.3412 16.1882 16.1882 17.0911 17.0911 17.6681 17.6681 18.2859 18.2859 19.1810 19.1810 19.6929 19.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2634 0.1418 ( 5278 PWs) bands (ev): -12.8280 -12.8280 -8.6731 -8.6731 -7.9811 -7.9811 -3.1088 -3.1088 -2.1772 -2.1772 1.1783 1.1783 4.9427 4.9427 5.5488 5.5488 5.8533 5.8533 6.2073 6.2073 6.6958 6.6958 14.8235 14.8235 16.2898 16.2898 17.0763 17.0763 17.7458 17.7458 17.9301 17.9301 18.3547 18.3547 19.1166 19.1166 19.7047 19.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2634 0.3128 ( 5292 PWs) bands (ev): -12.7400 -12.7400 -9.3070 -9.3070 -7.0983 -7.0983 -3.1253 -3.1253 -2.2592 -2.2592 0.1160 0.1160 3.9706 3.9706 4.5190 4.5190 7.1975 7.1975 7.3028 7.3028 7.8951 7.8951 15.5626 15.5626 15.9872 15.9872 16.8789 16.8789 17.1095 17.1095 17.6371 17.6371 17.8899 17.8899 18.9510 18.9510 19.9714 19.9715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2634-0.5420 ( 5292 PWs) bands (ev): -12.6033 -12.6033 -10.0352 -10.0352 -5.5613 -5.5613 -3.1408 -3.1408 -2.2429 -2.2429 -1.6899 -1.6899 3.3737 3.3737 3.8243 3.8243 8.4543 8.4543 9.0933 9.0933 9.2406 9.2406 14.9689 14.9689 15.3200 15.3200 15.6569 15.6569 16.1825 16.1825 16.7108 16.7108 17.9753 17.9753 18.0822 18.0822 20.5327 20.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2634-0.3710 ( 5280 PWs) bands (ev): -12.5567 -12.5567 -10.3429 -10.3429 -4.0546 -4.0546 -3.5823 -3.5823 -2.7489 -2.7489 -2.1819 -2.1819 3.2494 3.2494 3.7325 3.7325 8.9057 8.9057 9.6360 9.6360 10.3747 10.3747 13.8850 13.8850 14.5094 14.5094 15.0284 15.0284 15.7229 15.7229 15.7710 15.7710 17.7525 17.7525 18.5780 18.5780 20.8359 20.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2634-0.2001 ( 5260 PWs) bands (ev): -12.6680 -12.6680 -10.1228 -10.1228 -5.4426 -5.4426 -3.0650 -3.0650 -2.1119 -2.1119 -1.5750 -1.5750 3.6323 3.6323 4.1930 4.1930 8.0346 8.0346 8.8332 8.8332 9.1933 9.1933 14.0927 14.0927 14.6751 14.6751 15.0973 15.0973 16.0817 16.0817 16.3652 16.3652 17.8666 17.8666 19.2514 19.2514 20.0628 20.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5789-0.1748 ( 5268 PWs) bands (ev): -12.8270 -12.8270 -8.6560 -8.6560 -8.0033 -8.0033 -3.1603 -3.1603 -2.1246 -2.1246 1.1793 1.1793 5.1116 5.1116 5.6633 5.6633 5.7357 5.7357 6.2227 6.2227 6.5549 6.5549 14.0856 14.0856 16.6599 16.6599 16.9310 16.9310 18.1486 18.1486 18.2237 18.2237 18.3732 18.3732 18.5809 18.5809 20.2638 20.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5789-0.0038 ( 5257 PWs) bands (ev): -12.7593 -12.7593 -9.3660 -9.3660 -7.0331 -7.0331 -3.1381 -3.1381 -2.1762 -2.1762 0.1618 0.1618 4.1900 4.1900 4.6785 4.6785 7.0126 7.0126 7.2816 7.2816 7.6895 7.6895 14.5024 14.5024 16.0721 16.0721 16.4095 16.4095 17.2470 17.2470 17.9143 17.9143 18.2353 18.2353 18.9421 18.9421 19.8794 19.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5789 0.1672 ( 5292 PWs) bands (ev): -12.6033 -12.6033 -10.0352 -10.0352 -5.5613 -5.5613 -3.1408 -3.1408 -2.2429 -2.2429 -1.6899 -1.6899 3.3737 3.3737 3.8243 3.8243 8.4543 8.4543 9.0933 9.0933 9.2406 9.2406 14.9689 14.9689 15.3200 15.3200 15.6569 15.6569 16.1825 16.1825 16.7108 16.7108 17.9753 17.9753 18.0822 18.0822 20.5328 20.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5789-0.6876 ( 5272 PWs) bands (ev): -12.5107 -12.5107 -10.2977 -10.2977 -4.1210 -4.1210 -3.6401 -3.6401 -2.8161 -2.8161 -2.2528 -2.2528 3.0733 3.0733 3.5184 3.5184 9.1351 9.1351 9.8046 9.8046 10.3851 10.3851 14.4613 14.4613 14.7447 14.7447 15.0077 15.0077 16.5576 16.5576 16.5642 16.5642 17.6216 17.6216 17.6629 17.6629 20.7230 20.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.7665 ev ! total energy = -123.67485062 Ry Harris-Foulkes estimate = -123.67485062 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -5.70514090 Ry hartree contribution = 25.49741115 Ry xc contribution = -48.74387580 Ry ewald contribution = -94.72305273 Ry smearing contrib. (-TS) = -0.00019234 Ry convergence has been achieved in 30 iterations Writing output data file CsICl2.save init_run : 10.95s CPU 5.96s WALL ( 1 calls) electrons : 1329.58s CPU 710.95s WALL ( 1 calls) Called by init_run: wfcinit : 9.67s CPU 5.21s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 1156.92s CPU 618.83s WALL ( 30 calls) sum_band : 154.88s CPU 82.81s WALL ( 30 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 31 calls) v_h : 0.05s CPU 0.01s WALL ( 31 calls) v_xc : 0.21s CPU 0.12s WALL ( 31 calls) newd : 17.62s CPU 9.18s WALL ( 31 calls) mix_rho : 0.23s CPU 0.13s WALL ( 30 calls) Called by c_bands: init_us_2 : 2.08s CPU 1.15s WALL ( 6832 calls) cegterg : 1123.85s CPU 602.02s WALL ( 3360 calls) Called by sum_band: sum_band:bec : 35.36s CPU 17.79s WALL ( 3360 calls) addusdens : 1.24s CPU 0.66s WALL ( 30 calls) Called by *egterg: h_psi : 642.72s CPU 351.51s WALL ( 15528 calls) s_psi : 22.17s CPU 11.44s WALL ( 15528 calls) g_psi : 0.57s CPU 0.24s WALL ( 12056 calls) cdiaghg : 387.20s CPU 201.77s WALL ( 15416 calls) cegterg:over : 33.59s CPU 17.26s WALL ( 12056 calls) cegterg:upda : 17.26s CPU 9.25s WALL ( 12056 calls) cegterg:last : 6.75s CPU 3.68s WALL ( 3575 calls) cdiaghg:chol : 15.62s CPU 8.02s WALL ( 15416 calls) cdiaghg:inve : 4.14s CPU 2.19s WALL ( 15416 calls) cdiaghg:para : 25.25s CPU 13.49s WALL ( 30832 calls) Called by h_psi: h_psi:vloc : 563.82s CPU 310.34s WALL ( 15528 calls) h_psi:vnl : 78.32s CPU 40.89s WALL ( 15528 calls) add_vuspsi : 51.12s CPU 26.30s WALL ( 15528 calls) General routines calbec : 35.98s CPU 19.25s WALL ( 18888 calls) fft : 0.77s CPU 0.40s WALL ( 585 calls) fftw : 655.51s CPU 360.42s WALL ( 1703128 calls) Parallel routines fft_scatter : 481.14s CPU 261.59s WALL ( 1703713 calls) PWSCF : 22m32.56s CPU 12m13.89s WALL This run was terminated on: 22:36:54 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=