Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:24: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 14 4 1172 580 100 Max 23 15 5 1179 597 111 Sum 821 507 163 42301 21123 3785 bravais-lattice index = 14 lattice parameter (alat) = 6.0507 a.u. unit-cell volume = 443.1333 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.050695 celldm(2)= 1.000000 celldm(3)= 2.273657 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.475307 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.475307 0.879820 0.000000 ) a(3) = ( 0.000000 0.000000 2.273657 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.540233 -0.000000 ) b(2) = ( 0.000000 1.136596 -0.000000 ) b(3) = ( 0.000000 0.000000 0.439820 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 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= 98 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1466067), wk = 0.0104167 k( 3) = ( 0.0000000 0.1420746 -0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1420746 0.1466067), wk = 0.0104167 k( 5) = ( 0.0000000 0.2841491 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.2841491 0.1466067), wk = 0.0104167 k( 7) = ( 0.0000000 0.4262237 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.4262237 0.1466067), wk = 0.0104167 k( 9) = ( 0.0000000 -0.5682982 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.5682982 0.1466067), wk = 0.0104167 k( 11) = ( 0.1250000 -0.0675291 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 -0.0675291 0.1466067), wk = 0.0104167 k( 13) = ( 0.1250000 0.0745455 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.0745455 0.1466067), wk = 0.0104167 k( 15) = ( 0.1250000 0.2166200 -0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.2166200 0.1466067), wk = 0.0104167 k( 17) = ( 0.1250000 0.3586946 -0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.3586946 0.1466067), wk = 0.0104167 k( 19) = ( 0.1250000 -0.6358273 0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.6358273 0.1466067), wk = 0.0104167 k( 21) = ( 0.1250000 -0.4937528 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.4937528 0.1466067), wk = 0.0104167 k( 23) = ( 0.1250000 -0.3516782 0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.3516782 0.1466067), wk = 0.0104167 k( 25) = ( 0.1250000 -0.2096037 -0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.2096037 0.1466067), wk = 0.0104167 k( 27) = ( 0.2500000 -0.1350582 -0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 -0.1350582 0.1466067), wk = 0.0104167 k( 29) = ( 0.2500000 0.0070164 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.0070164 0.1466067), wk = 0.0104167 k( 31) = ( 0.2500000 0.1490909 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.1490909 0.1466067), wk = 0.0104167 k( 33) = ( 0.2500000 0.2911655 -0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 0.2911655 0.1466067), wk = 0.0104167 k( 35) = ( 0.2500000 -0.7033564 0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.7033564 0.1466067), wk = 0.0104167 k( 37) = ( 0.2500000 -0.5612819 0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.5612819 0.1466067), wk = 0.0104167 k( 39) = ( 0.2500000 -0.4192073 -0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.4192073 0.1466067), wk = 0.0104167 k( 41) = ( 0.2500000 -0.2771328 -0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 -0.2771328 0.1466067), wk = 0.0104167 k( 43) = ( 0.3750000 -0.2025873 -0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 -0.2025873 0.1466067), wk = 0.0104167 k( 45) = ( 0.3750000 -0.0605127 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 -0.0605127 0.1466067), wk = 0.0104167 k( 47) = ( 0.3750000 0.0815618 -0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 0.0815618 0.1466067), wk = 0.0104167 k( 49) = ( 0.3750000 0.2236364 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.2236364 0.1466067), wk = 0.0104167 k( 51) = ( 0.3750000 -0.7708855 0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.7708855 0.1466067), wk = 0.0104167 k( 53) = ( 0.3750000 -0.6288110 -0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.6288110 0.1466067), wk = 0.0104167 k( 55) = ( 0.3750000 -0.4867364 -0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 -0.4867364 0.1466067), wk = 0.0104167 k( 57) = ( 0.3750000 -0.3446619 -0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 -0.3446619 0.1466067), wk = 0.0104167 k( 59) = ( -0.5000000 0.2701164 0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 0.2701164 0.1466067), wk = 0.0104167 k( 61) = ( -0.5000000 0.4121910 0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 0.4121910 0.1466067), wk = 0.0104167 k( 63) = ( -0.5000000 0.5542655 0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 0.5542655 0.1466067), wk = 0.0104167 k( 65) = ( -0.5000000 0.6963401 0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 0.6963401 0.1466067), wk = 0.0104167 k( 67) = ( -0.5000000 -0.2981818 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -0.2981818 0.1466067), wk = 0.0104167 k( 69) = ( 0.0000000 -0.1420746 0.1466067), wk = 0.0104167 k( 70) = ( 0.0000000 -0.2841491 0.1466067), wk = 0.0104167 k( 71) = ( 0.0000000 -0.4262237 0.1466067), wk = 0.0104167 k( 72) = ( -0.1250000 0.0675291 0.1466067), wk = 0.0104167 k( 73) = ( -0.1250000 -0.0745455 0.1466067), wk = 0.0104167 k( 74) = ( -0.1250000 -0.2166200 0.1466067), wk = 0.0104167 k( 75) = ( -0.1250000 -0.3586946 0.1466067), wk = 0.0104167 k( 76) = ( -0.1250000 0.6358273 0.1466067), wk = 0.0104167 k( 77) = ( -0.1250000 0.4937528 0.1466067), wk = 0.0104167 k( 78) = ( -0.1250000 0.3516782 0.1466067), wk = 0.0104167 k( 79) = ( -0.1250000 0.2096037 0.1466067), wk = 0.0104167 k( 80) = ( -0.2500000 0.1350582 0.1466067), wk = 0.0104167 k( 81) = ( -0.2500000 -0.0070164 0.1466067), wk = 0.0104167 k( 82) = ( -0.2500000 -0.1490909 0.1466067), wk = 0.0104167 k( 83) = ( -0.2500000 -0.2911655 0.1466067), wk = 0.0104167 k( 84) = ( -0.2500000 0.7033564 0.1466067), wk = 0.0104167 k( 85) = ( -0.2500000 0.5612819 0.1466067), wk = 0.0104167 k( 86) = ( -0.2500000 0.4192073 0.1466067), wk = 0.0104167 k( 87) = ( -0.2500000 0.2771328 0.1466067), wk = 0.0104167 k( 88) = ( -0.3750000 0.2025873 0.1466067), wk = 0.0104167 k( 89) = ( -0.3750000 0.0605127 0.1466067), wk = 0.0104167 k( 90) = ( -0.3750000 -0.0815618 0.1466067), wk = 0.0104167 k( 91) = ( -0.3750000 -0.2236364 0.1466067), wk = 0.0104167 k( 92) = ( -0.3750000 0.7708855 0.1466067), wk = 0.0104167 k( 93) = ( -0.3750000 0.6288110 0.1466067), wk = 0.0104167 k( 94) = ( -0.3750000 0.4867364 0.1466067), wk = 0.0104167 k( 95) = ( -0.3750000 0.3446619 0.1466067), wk = 0.0104167 k( 96) = ( 0.5000000 -0.4121910 0.1466067), wk = 0.0104167 k( 97) = ( 0.5000000 -0.5542655 0.1466067), wk = 0.0104167 k( 98) = ( 0.5000000 -0.6963401 0.1466067), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0104167 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0104167 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 11) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0104167 k( 13) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0104167 k( 15) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0104167 k( 17) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0104167 k( 19) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0104167 k( 21) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0104167 k( 23) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0104167 k( 25) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0104167 k( 27) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0104167 k( 29) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0104167 k( 31) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0104167 k( 33) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0104167 k( 35) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0104167 k( 37) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0104167 k( 39) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0104167 k( 41) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0104167 k( 43) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0104167 k( 45) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0104167 k( 47) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0104167 k( 51) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0104167 k( 53) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0104167 k( 55) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0104167 k( 57) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0104167 k( 59) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0104167 k( 61) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0104167 k( 63) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0104167 k( 65) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0104167 k( 67) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 k( 69) = ( 0.0000000 -0.1250000 0.3333333), wk = 0.0104167 k( 70) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0104167 k( 71) = ( 0.0000000 -0.3750000 0.3333333), wk = 0.0104167 k( 72) = ( -0.1250000 0.0000000 0.3333333), wk = 0.0104167 k( 73) = ( -0.1250000 -0.1250000 0.3333333), wk = 0.0104167 k( 74) = ( -0.1250000 -0.2500000 0.3333333), wk = 0.0104167 k( 75) = ( -0.1250000 -0.3750000 0.3333333), wk = 0.0104167 k( 76) = ( -0.1250000 0.5000000 0.3333333), wk = 0.0104167 k( 77) = ( -0.1250000 0.3750000 0.3333333), wk = 0.0104167 k( 78) = ( -0.1250000 0.2500000 0.3333333), wk = 0.0104167 k( 79) = ( -0.1250000 0.1250000 0.3333333), wk = 0.0104167 k( 80) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0104167 k( 81) = ( -0.2500000 -0.1250000 0.3333333), wk = 0.0104167 k( 82) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0104167 k( 83) = ( -0.2500000 -0.3750000 0.3333333), wk = 0.0104167 k( 84) = ( -0.2500000 0.5000000 0.3333333), wk = 0.0104167 k( 85) = ( -0.2500000 0.3750000 0.3333333), wk = 0.0104167 k( 86) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0104167 k( 87) = ( -0.2500000 0.1250000 0.3333333), wk = 0.0104167 k( 88) = ( -0.3750000 0.0000000 0.3333333), wk = 0.0104167 k( 89) = ( -0.3750000 -0.1250000 0.3333333), wk = 0.0104167 k( 90) = ( -0.3750000 -0.2500000 0.3333333), wk = 0.0104167 k( 91) = ( -0.3750000 -0.3750000 0.3333333), wk = 0.0104167 k( 92) = ( -0.3750000 0.5000000 0.3333333), wk = 0.0104167 k( 93) = ( -0.3750000 0.3750000 0.3333333), wk = 0.0104167 k( 94) = ( -0.3750000 0.2500000 0.3333333), wk = 0.0104167 k( 95) = ( -0.3750000 0.1250000 0.3333333), wk = 0.0104167 k( 96) = ( 0.5000000 -0.1250000 0.3333333), wk = 0.0104167 k( 97) = ( 0.5000000 -0.2500000 0.3333333), wk = 0.0104167 k( 98) = ( 0.5000000 -0.3750000 0.3333333), wk = 0.0104167 Dense grid: 42301 G-vectors FFT dimensions: ( 36, 36, 80) Smooth grid: 21123 G-vectors FFT dimensions: ( 27, 27, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 164, 36) NL pseudopotentials 0.07 Mb ( 82, 56) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1179) G-vector shells 0.00 Mb ( 601) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 164, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.06 Mb ( 56, 2, 36) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Starting wfc are 32 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.9 secs per-process dynamical memory: 14.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.5 secs total energy = -194.15903069 Ry Harris-Foulkes estimate = -194.27650357 Ry estimated scf accuracy < 0.25157415 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.5 secs total energy = -194.16781518 Ry Harris-Foulkes estimate = -194.17334962 Ry estimated scf accuracy < 0.01397653 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16.3 secs total energy = -194.16861912 Ry Harris-Foulkes estimate = -194.16892914 Ry estimated scf accuracy < 0.00056262 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 3.2 total cpu time spent up to now is 21.1 secs total energy = -194.16875316 Ry Harris-Foulkes estimate = -194.16876810 Ry estimated scf accuracy < 0.00003047 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 25.1 secs total energy = -194.16876087 Ry Harris-Foulkes estimate = -194.16876068 Ry estimated scf accuracy < 0.00000078 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 2.0 total cpu time spent up to now is 28.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2607 PWs) bands (ev): -27.2028 -27.2028 -27.0638 -27.0638 -23.2855 -23.2855 -22.9989 -22.9989 -9.6865 -9.6865 -8.9819 -8.9819 -6.4742 -6.4742 -6.3881 -6.3881 -6.3009 -6.3009 -6.2633 -6.2633 -4.5513 -4.5513 -4.4732 -4.4732 -4.3325 -4.3325 -4.2091 -4.2091 -2.8491 -2.8491 -2.0157 -2.0157 5.3979 5.3979 7.8793 7.8793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1466 ( 2625 PWs) bands (ev): -27.1695 -27.1695 -27.1001 -27.1001 -23.2130 -23.2130 -23.0698 -23.0698 -9.5251 -9.5251 -9.1754 -9.1754 -6.4295 -6.4295 -6.3594 -6.3594 -6.3233 -6.3233 -6.2874 -6.2874 -4.5232 -4.5232 -4.4848 -4.4848 -4.3231 -4.3231 -4.2572 -4.2572 -2.6341 -2.6341 -2.2209 -2.2209 5.7597 5.7597 6.7132 6.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1421-0.0000 ( 2643 PWs) bands (ev): -27.1812 -27.1812 -27.0525 -27.0525 -23.2680 -23.2680 -23.0034 -23.0034 -9.6617 -9.6617 -9.0102 -9.0102 -6.5909 -6.5909 -6.4864 -6.4864 -6.3718 -6.3718 -6.3192 -6.3192 -4.5613 -4.5613 -4.4862 -4.4862 -4.3655 -4.3655 -4.2544 -4.2544 -2.7905 -2.7905 -2.0386 -2.0386 5.7957 5.7957 8.2548 8.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1421 0.1466 ( 2636 PWs) bands (ev): -27.1487 -27.1487 -27.0876 -27.0876 -23.1968 -23.1968 -23.0732 -23.0732 -9.4878 -9.4878 -9.2113 -9.2113 -6.5932 -6.5932 -6.4643 -6.4643 -6.3689 -6.3689 -6.3273 -6.3273 -4.5490 -4.5490 -4.5017 -4.5017 -4.3459 -4.3459 -4.2739 -4.2739 -2.5654 -2.5654 -2.2614 -2.2614 6.1233 6.1233 7.1056 7.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2841-0.0000 ( 2647 PWs) bands (ev): -27.1265 -27.1265 -27.0269 -27.0269 -23.2216 -23.2216 -23.0186 -23.0186 -9.5922 -9.5922 -9.0909 -9.0909 -6.8891 -6.8891 -6.7922 -6.7922 -6.4537 -6.4537 -6.3940 -6.3940 -4.6204 -4.6204 -4.5384 -4.5384 -4.4709 -4.4709 -4.3014 -4.3014 -2.6477 -2.6477 -2.1037 -2.1037 6.8695 6.8695 9.2028 9.2030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2841 0.1466 ( 2644 PWs) bands (ev): -27.0997 -27.0997 -27.0552 -27.0552 -23.1626 -23.1626 -23.0768 -23.0768 -9.4292 -9.4292 -9.2616 -9.2616 -6.9537 -6.9537 -6.7604 -6.7604 -6.4709 -6.4709 -6.3629 -6.3629 -4.6651 -4.6651 -4.5342 -4.5342 -4.3962 -4.3962 -4.2948 -4.2948 -2.4627 -2.4627 -2.3088 -2.3088 7.1406 7.1406 8.0967 8.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4262-0.0000 ( 2661 PWs) bands (ev): -27.0644 -27.0644 -27.0076 -27.0076 -23.1612 -23.1612 -23.0482 -23.0482 -9.4884 -9.4884 -9.2108 -9.2108 -7.1542 -7.1542 -7.0957 -7.0957 -6.5181 -6.5181 -6.4523 -6.4523 -4.7244 -4.7244 -4.6486 -4.6486 -4.5080 -4.5080 -4.3262 -4.3262 -2.4826 -2.4826 -2.2031 -2.2031 8.3645 8.3645 10.3486 10.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4262 0.1466 ( 2660 PWs) bands (ev): -27.0492 -27.0492 -27.0234 -27.0234 -23.1260 -23.1260 -23.0833 -23.0833 -9.3730 -9.3730 -9.3077 -9.3077 -7.2688 -7.2688 -7.0509 -7.0509 -6.5603 -6.5603 -6.3970 -6.3970 -4.7999 -4.7999 -4.5769 -4.5769 -4.4603 -4.4603 -4.2898 -4.2898 -2.3724 -2.3724 -2.3567 -2.3567 8.5752 8.5752 9.4683 9.4683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5683 0.0000 ( 2656 PWs) bands (ev): -27.0296 -27.0296 -27.0084 -27.0084 -23.1151 -23.1151 -23.0817 -23.0817 -9.3849 -9.3849 -9.3227 -9.3227 -7.2372 -7.2372 -7.2347 -7.2347 -6.5447 -6.5447 -6.4732 -6.4732 -4.7796 -4.7796 -4.6906 -4.6906 -4.5164 -4.5164 -4.3362 -4.3362 -2.3420 -2.3420 -2.3198 -2.3198 9.9250 9.9250 10.1988 10.1988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5683 0.1466 ( 2642 PWs) bands (ev): -27.0305 -27.0305 -27.0074 -27.0074 -23.1192 -23.1192 -23.0776 -23.0776 -9.4053 -9.4053 -9.2708 -9.2708 -7.3764 -7.3764 -7.1756 -7.1756 -6.5997 -6.5997 -6.4096 -6.4096 -4.8545 -4.8545 -4.6010 -4.6010 -4.4978 -4.4978 -4.2775 -4.2775 -2.4383 -2.4383 -2.2745 -2.2745 10.0932 10.0932 10.4024 10.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0675-0.0000 ( 2643 PWs) bands (ev): -27.1812 -27.1812 -27.0525 -27.0525 -23.2680 -23.2680 -23.0034 -23.0034 -9.6617 -9.6617 -9.0102 -9.0102 -6.5909 -6.5909 -6.4864 -6.4864 -6.3718 -6.3718 -6.3192 -6.3192 -4.5613 -4.5613 -4.4862 -4.4862 -4.3655 -4.3655 -4.2544 -4.2544 -2.7905 -2.7905 -2.0386 -2.0386 5.7957 5.7957 8.2548 8.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0675 0.1466 ( 2636 PWs) bands (ev): -27.1487 -27.1487 -27.0876 -27.0876 -23.1968 -23.1968 -23.0732 -23.0732 -9.4878 -9.4878 -9.2113 -9.2113 -6.5932 -6.5932 -6.4643 -6.4643 -6.3689 -6.3689 -6.3273 -6.3273 -4.5490 -4.5490 -4.5017 -4.5017 -4.3459 -4.3459 -4.2739 -4.2739 -2.5654 -2.5654 -2.2614 -2.2614 6.1233 6.1233 7.1056 7.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0745-0.0000 ( 2617 PWs) bands (ev): -27.1822 -27.1822 -27.0479 -27.0479 -23.2722 -23.2722 -22.9969 -22.9969 -9.6619 -9.6619 -9.0014 -9.0014 -6.5379 -6.5379 -6.5005 -6.5005 -6.4478 -6.4478 -6.3159 -6.3159 -4.5549 -4.5549 -4.4715 -4.4715 -4.4069 -4.4069 -4.2366 -4.2366 -2.7957 -2.7957 -2.0399 -2.0399 5.8209 5.8209 8.2382 8.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0745 0.1466 ( 2627 PWs) bands (ev): -27.1471 -27.1471 -27.0860 -27.0860 -23.1945 -23.1945 -23.0730 -23.0730 -9.4669 -9.4669 -9.2287 -9.2287 -6.5146 -6.5146 -6.4832 -6.4832 -6.4332 -6.4332 -6.3457 -6.3457 -4.5213 -4.5213 -4.4919 -4.4919 -4.4021 -4.4021 -4.2737 -4.2737 -2.5346 -2.5346 -2.2905 -2.2905 6.1350 6.1350 7.1594 7.1594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2166-0.0000 ( 2627 PWs) bands (ev): -27.1456 -27.1456 -27.0254 -27.0254 -23.2448 -23.2448 -23.0006 -23.0006 -9.6166 -9.6166 -9.0465 -9.0465 -6.7736 -6.7736 -6.7191 -6.7191 -6.4930 -6.4930 -6.3877 -6.3877 -4.6022 -4.6022 -4.4927 -4.4927 -4.4771 -4.4771 -4.2830 -4.2830 -2.7026 -2.7026 -2.0824 -2.0824 6.5746 6.5746 8.8797 8.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2166 0.1466 ( 2646 PWs) bands (ev): -27.1130 -27.1130 -27.0605 -27.0605 -23.1726 -23.1726 -23.0715 -23.0715 -9.4265 -9.4265 -9.2592 -9.2592 -6.7998 -6.7998 -6.6914 -6.6914 -6.4484 -6.4484 -6.4223 -6.4223 -4.6099 -4.6099 -4.4955 -4.4955 -4.4408 -4.4408 -4.3098 -4.3098 -2.4659 -2.4659 -2.3165 -2.3165 6.8491 6.8491 7.8488 7.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3587-0.0000 ( 2648 PWs) bands (ev): -27.0892 -27.0892 -27.0007 -27.0007 -23.1957 -23.1957 -23.0188 -23.0188 -9.5348 -9.5348 -9.1394 -9.1394 -7.0527 -7.0527 -6.9944 -6.9944 -6.5409 -6.5409 -6.5071 -6.5071 -4.7122 -4.7122 -4.5784 -4.5784 -4.4943 -4.4943 -4.3387 -4.3387 -2.5552 -2.5552 -2.1606 -2.1606 7.8608 7.8608 9.8768 9.8768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3587 0.1466 ( 2647 PWs) bands (ev): -27.0645 -27.0645 -27.0268 -27.0268 -23.1408 -23.1408 -23.0730 -23.0730 -9.3806 -9.3806 -9.2934 -9.2934 -7.1327 -7.1327 -6.9433 -6.9433 -6.5809 -6.5809 -6.4619 -6.4619 -4.7523 -4.7523 -4.5340 -4.5340 -4.4644 -4.4644 -4.3331 -4.3331 -2.3863 -2.3863 -2.3494 -2.3494 8.0833 8.0833 9.0065 9.0065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6358 0.0000 ( 2655 PWs) bands (ev): -27.0397 -27.0397 -26.9949 -26.9949 -23.1399 -23.1399 -23.0545 -23.0545 -9.4282 -9.4282 -9.2644 -9.2644 -7.2002 -7.2002 -7.1683 -7.1683 -6.6121 -6.6121 -6.5725 -6.5725 -4.7775 -4.7775 -4.6515 -4.6515 -4.5140 -4.5140 -4.3713 -4.3713 -2.4023 -2.4023 -2.2666 -2.2666 9.4190 9.4190 10.8999 10.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6358 0.1466 ( 2650 PWs) bands (ev): -27.0283 -27.0283 -27.0066 -27.0066 -23.1139 -23.1139 -23.0804 -23.0804 -9.3684 -9.3684 -9.3003 -9.3003 -7.3229 -7.3229 -7.1087 -7.1087 -6.6873 -6.6873 -6.4946 -6.4946 -4.8325 -4.8325 -4.5862 -4.5862 -4.4908 -4.4908 -4.3261 -4.3261 -2.3959 -2.3959 -2.3153 -2.3153 9.5917 9.5917 10.3942 10.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4938 0.0000 ( 2660 PWs) bands (ev): -27.0287 -27.0287 -27.0095 -27.0095 -23.1160 -23.1160 -23.0806 -23.0806 -9.4104 -9.4104 -9.2936 -9.2936 -7.1664 -7.1664 -7.1536 -7.1536 -6.6443 -6.6443 -6.5590 -6.5590 -4.7415 -4.7415 -4.6710 -4.6710 -4.5257 -4.5257 -4.3722 -4.3722 -2.3969 -2.3969 -2.2660 -2.2660 9.3646 9.3646 10.9852 10.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4938 0.1466 ( 2657 PWs) bands (ev): -27.0288 -27.0288 -27.0093 -27.0093 -23.1178 -23.1178 -23.0790 -23.0790 -9.4101 -9.4101 -9.2644 -9.2644 -7.2888 -7.2888 -7.1159 -7.1159 -6.6979 -6.6979 -6.4927 -6.4927 -4.8051 -4.8051 -4.6217 -4.6217 -4.4808 -4.4808 -4.3095 -4.3095 -2.4471 -2.4471 -2.2660 -2.2660 9.6437 9.6437 10.2055 10.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3517 0.0000 ( 2650 PWs) bands (ev): -27.0810 -27.0810 -27.0175 -27.0175 -23.1750 -23.1750 -23.0449 -23.0449 -9.5267 -9.5267 -9.1729 -9.1729 -7.0023 -7.0023 -6.9437 -6.9437 -6.5870 -6.5870 -6.4892 -6.4892 -4.6394 -4.6394 -4.6248 -4.6248 -4.4914 -4.4914 -4.3582 -4.3582 -2.5437 -2.5437 -2.1572 -2.1572 7.7865 7.7865 9.9623 9.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3517 0.1466 ( 2659 PWs) bands (ev): -27.0674 -27.0674 -27.0317 -27.0317 -23.1473 -23.1473 -23.0723 -23.0723 -9.4552 -9.4552 -9.2306 -9.2306 -7.0539 -7.0539 -6.9791 -6.9791 -6.5917 -6.5917 -6.4488 -6.4488 -4.6897 -4.6897 -4.6209 -4.6209 -4.4276 -4.4276 -4.2999 -4.2999 -2.5001 -2.5001 -2.2398 -2.2398 8.0828 8.0828 8.8186 8.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2096-0.0000 ( 2645 PWs) bands (ev): -27.1417 -27.1417 -27.0378 -27.0378 -23.2321 -23.2321 -23.0188 -23.0188 -9.6145 -9.6145 -9.0711 -9.0711 -6.7729 -6.7729 -6.6703 -6.6703 -6.4680 -6.4680 -6.3855 -6.3855 -4.5884 -4.5884 -4.5354 -4.5354 -4.3772 -4.3772 -4.3450 -4.3450 -2.6902 -2.6902 -2.0792 -2.0792 6.5116 6.5116 8.9722 8.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2096 0.1466 ( 2642 PWs) bands (ev): -27.1165 -27.1165 -27.0646 -27.0646 -23.1783 -23.1783 -23.0717 -23.0717 -9.4835 -9.4835 -9.2116 -9.2116 -6.7843 -6.7843 -6.7161 -6.7161 -6.4270 -6.4270 -6.3850 -6.3850 -4.5937 -4.5937 -4.5604 -4.5604 -4.3519 -4.3519 -4.3041 -4.3041 -2.5474 -2.5474 -2.2392 -2.2392 6.8288 6.8288 7.7054 7.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1351-0.0000 ( 2647 PWs) bands (ev): -27.1265 -27.1265 -27.0269 -27.0269 -23.2216 -23.2216 -23.0186 -23.0186 -9.5922 -9.5922 -9.0909 -9.0909 -6.8891 -6.8891 -6.7922 -6.7922 -6.4537 -6.4537 -6.3940 -6.3940 -4.6204 -4.6204 -4.5384 -4.5384 -4.4709 -4.4709 -4.3014 -4.3014 -2.6477 -2.6477 -2.1037 -2.1037 6.8695 6.8695 9.2030 9.2030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1351 0.1466 ( 2644 PWs) bands (ev): -27.0997 -27.0997 -27.0552 -27.0552 -23.1626 -23.1626 -23.0768 -23.0768 -9.4292 -9.4292 -9.2616 -9.2616 -6.9537 -6.9537 -6.7604 -6.7604 -6.4709 -6.4709 -6.3629 -6.3629 -4.6651 -4.6651 -4.5342 -4.5342 -4.3962 -4.3962 -4.2948 -4.2948 -2.4627 -2.4627 -2.3088 -2.3088 7.1406 7.1406 8.0967 8.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0070-0.0000 ( 2627 PWs) bands (ev): -27.1456 -27.1456 -27.0254 -27.0254 -23.2448 -23.2448 -23.0006 -23.0006 -9.6166 -9.6166 -9.0465 -9.0465 -6.7736 -6.7736 -6.7191 -6.7191 -6.4930 -6.4930 -6.3877 -6.3877 -4.6022 -4.6022 -4.4927 -4.4927 -4.4771 -4.4771 -4.2830 -4.2830 -2.7026 -2.7026 -2.0824 -2.0824 6.5746 6.5746 8.8797 8.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0070 0.1466 ( 2646 PWs) bands (ev): -27.1130 -27.1130 -27.0605 -27.0605 -23.1726 -23.1726 -23.0715 -23.0715 -9.4265 -9.4265 -9.2592 -9.2592 -6.7998 -6.7998 -6.6914 -6.6914 -6.4484 -6.4484 -6.4223 -6.4223 -4.6099 -4.6099 -4.4955 -4.4955 -4.4408 -4.4408 -4.3098 -4.3098 -2.4659 -2.4659 -2.3165 -2.3165 6.8491 6.8491 7.8488 7.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1491-0.0000 ( 2632 PWs) bands (ev): -27.1320 -27.1320 -27.0093 -27.0093 -23.2402 -23.2402 -22.9922 -22.9922 -9.5998 -9.5998 -9.0494 -9.0494 -6.8642 -6.8642 -6.8217 -6.8217 -6.5750 -6.5750 -6.3800 -6.3800 -4.6387 -4.6387 -4.5192 -4.5192 -4.4926 -4.4926 -4.2885 -4.2885 -2.6834 -2.6834 -2.0951 -2.0951 6.9547 6.9547 9.1402 9.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1491 0.1466 ( 2634 PWs) bands (ev): -27.0983 -27.0983 -27.0456 -27.0456 -23.1658 -23.1658 -23.0651 -23.0651 -9.4081 -9.4081 -9.2668 -9.2668 -6.8425 -6.8425 -6.8245 -6.8245 -6.5383 -6.5383 -6.4129 -6.4129 -4.5891 -4.5891 -4.5372 -4.5372 -4.4949 -4.4949 -4.3394 -4.3394 -2.4431 -2.4431 -2.3194 -2.3194 7.2172 7.2172 8.1825 8.1825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2912-0.0000 ( 2640 PWs) bands (ev): -27.0944 -27.0944 -26.9870 -26.9870 -23.2117 -23.2117 -22.9973 -22.9973 -9.5481 -9.5481 -9.0992 -9.0992 -7.0615 -7.0615 -6.9922 -6.9922 -6.6463 -6.6463 -6.4745 -6.4745 -4.7337 -4.7337 -4.5551 -4.5551 -4.5045 -4.5045 -4.3353 -4.3353 -2.5963 -2.5963 -2.1408 -2.1408 7.9189 7.9189 9.8507 9.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2912 0.1466 ( 2641 PWs) bands (ev): -27.0647 -27.0647 -27.0187 -27.0187 -23.1468 -23.1468 -23.0609 -23.0609 -9.3832 -9.3832 -9.2797 -9.2797 -7.0427 -7.0427 -7.0076 -7.0076 -6.5925 -6.5925 -6.5225 -6.5225 -4.7082 -4.7082 -4.5595 -4.5595 -4.4915 -4.4915 -4.3775 -4.3775 -2.4028 -2.4028 -2.3240 -2.3240 8.1517 8.1517 9.0201 9.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7034 0.0000 ( 2651 PWs) bands (ev): -27.0511 -27.0511 -26.9751 -26.9751 -23.1689 -23.1689 -23.0198 -23.0198 -9.4708 -9.4708 -9.1893 -9.1893 -7.1479 -7.1479 -7.0963 -7.0963 -6.7571 -6.7571 -6.6605 -6.6605 -4.7893 -4.7893 -4.5957 -4.5957 -4.5086 -4.5086 -4.4162 -4.4162 -2.4735 -2.4735 -2.2146 -2.2146 9.2512 9.2512 10.8204 10.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7034 0.1466 ( 2645 PWs) bands (ev): -27.0300 -27.0300 -26.9971 -26.9971 -23.1237 -23.1237 -23.0645 -23.0645 -9.3590 -9.3590 -9.2970 -9.2970 -7.1898 -7.1898 -7.0752 -7.0752 -6.7537 -6.7537 -6.6677 -6.6677 -4.7860 -4.7860 -4.6007 -4.6007 -4.4812 -4.4812 -4.4100 -4.4100 -2.3602 -2.3602 -2.3402 -2.3402 9.4454 9.4454 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5613 0.0000 ( 2664 PWs) bands (ev): -27.0204 -27.0204 -26.9879 -26.9879 -23.1224 -23.1224 -23.0612 -23.0612 -9.3778 -9.3778 -9.3053 -9.3053 -7.1060 -7.1060 -7.0804 -7.0804 -6.8494 -6.8494 -6.7827 -6.7827 -4.7659 -4.7659 -4.6209 -4.6209 -4.5461 -4.5461 -4.4475 -4.4475 -2.3486 -2.3486 -2.3103 -2.3103 10.4917 10.4917 10.7344 10.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5613 0.1466 ( 2637 PWs) bands (ev): -27.0113 -27.0113 -26.9969 -26.9969 -23.1036 -23.1036 -23.0799 -23.0799 -9.3455 -9.3455 -9.3157 -9.3157 -7.2072 -7.2072 -7.0191 -7.0191 -6.9284 -6.9284 -6.7229 -6.7229 -4.7785 -4.7785 -4.6556 -4.6556 -4.4675 -4.4675 -4.4041 -4.4041 -2.3679 -2.3679 -2.3275 -2.3275 10.6893 10.6893 10.8486 10.8486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4192-0.0000 ( 2649 PWs) bands (ev): -27.0277 -27.0277 -27.0106 -27.0106 -23.1169 -23.1169 -23.0796 -23.0796 -9.4267 -9.4267 -9.2737 -9.2737 -7.0534 -7.0534 -7.0315 -7.0315 -6.7977 -6.7977 -6.6736 -6.6736 -4.7009 -4.7009 -4.6288 -4.6288 -4.5551 -4.5551 -4.4138 -4.4138 -2.4236 -2.4236 -2.2401 -2.2401 9.1336 9.1336 11.0014 11.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4192 0.1466 ( 2647 PWs) bands (ev): -27.0235 -27.0235 -27.0149 -27.0149 -23.1076 -23.1076 -23.0889 -23.0889 -9.3764 -9.3764 -9.2989 -9.2989 -7.1153 -7.1153 -7.1070 -7.1070 -6.7345 -6.7345 -6.6706 -6.6706 -4.7178 -4.7178 -4.6860 -4.6860 -4.4178 -4.4178 -4.3830 -4.3830 -2.4020 -2.4020 -2.3093 -2.3093 9.3784 9.3784 10.0794 10.0794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2771-0.0000 ( 2650 PWs) bands (ev): -27.0810 -27.0810 -27.0175 -27.0175 -23.1750 -23.1750 -23.0449 -23.0449 -9.5267 -9.5267 -9.1729 -9.1729 -7.0023 -7.0023 -6.9437 -6.9437 -6.5870 -6.5870 -6.4892 -6.4892 -4.6394 -4.6394 -4.6248 -4.6248 -4.4914 -4.4914 -4.3582 -4.3582 -2.5437 -2.5437 -2.1572 -2.1572 7.7865 7.7865 9.9624 9.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2771 0.1466 ( 2659 PWs) bands (ev): -27.0641 -27.0641 -27.0351 -27.0351 -23.1381 -23.1381 -23.0815 -23.0815 -9.4114 -9.4114 -9.2759 -9.2759 -7.0896 -7.0896 -6.9501 -6.9501 -6.5509 -6.5509 -6.4850 -6.4850 -4.7051 -4.7051 -4.6080 -4.6080 -4.3866 -4.3866 -4.3347 -4.3347 -2.4371 -2.4371 -2.3039 -2.3039 8.0459 8.0459 8.8930 8.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2026-0.0000 ( 2661 PWs) bands (ev): -27.0644 -27.0644 -27.0076 -27.0076 -23.1612 -23.1612 -23.0482 -23.0482 -9.4884 -9.4884 -9.2108 -9.2108 -7.1542 -7.1542 -7.0957 -7.0957 -6.5181 -6.5181 -6.4523 -6.4523 -4.7244 -4.7244 -4.6486 -4.6486 -4.5080 -4.5080 -4.3262 -4.3262 -2.4826 -2.4826 -2.2031 -2.2031 8.3645 8.3645 10.3486 10.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2026 0.1466 ( 2660 PWs) bands (ev): -27.0491 -27.0491 -27.0234 -27.0234 -23.1260 -23.1260 -23.0833 -23.0833 -9.3730 -9.3730 -9.3077 -9.3077 -7.2688 -7.2688 -7.0509 -7.0509 -6.5603 -6.5603 -6.3970 -6.3970 -4.7999 -4.7999 -4.5769 -4.5769 -4.4603 -4.4603 -4.2898 -4.2898 -2.3724 -2.3724 -2.3567 -2.3567 8.5752 8.5752 9.4683 9.4683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0605-0.0000 ( 2648 PWs) bands (ev): -27.0892 -27.0892 -27.0007 -27.0007 -23.1957 -23.1957 -23.0188 -23.0188 -9.5348 -9.5348 -9.1394 -9.1394 -7.0527 -7.0527 -6.9944 -6.9944 -6.5409 -6.5409 -6.5071 -6.5071 -4.7122 -4.7122 -4.5784 -4.5784 -4.4943 -4.4943 -4.3388 -4.3388 -2.5552 -2.5552 -2.1606 -2.1606 7.8608 7.8608 9.8768 9.8768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0605 0.1466 ( 2647 PWs) bands (ev): -27.0645 -27.0645 -27.0268 -27.0268 -23.1408 -23.1408 -23.0730 -23.0730 -9.3806 -9.3806 -9.2934 -9.2934 -7.1327 -7.1327 -6.9433 -6.9433 -6.5809 -6.5809 -6.4619 -6.4619 -4.7523 -4.7523 -4.5340 -4.5340 -4.4644 -4.4644 -4.3331 -4.3331 -2.3863 -2.3863 -2.3494 -2.3494 8.0833 8.0833 9.0065 9.0065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0816-0.0000 ( 2640 PWs) bands (ev): -27.0944 -27.0944 -26.9870 -26.9870 -23.2117 -23.2117 -22.9973 -22.9973 -9.5481 -9.5481 -9.0992 -9.0992 -7.0615 -7.0615 -6.9922 -6.9922 -6.6463 -6.6463 -6.4745 -6.4745 -4.7337 -4.7337 -4.5551 -4.5551 -4.5045 -4.5045 -4.3353 -4.3353 -2.5963 -2.5963 -2.1408 -2.1408 7.9189 7.9189 9.8507 9.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0816 0.1466 ( 2641 PWs) bands (ev): -27.0647 -27.0647 -27.0187 -27.0187 -23.1468 -23.1468 -23.0609 -23.0609 -9.3832 -9.3832 -9.2797 -9.2797 -7.0427 -7.0427 -7.0076 -7.0076 -6.5925 -6.5925 -6.5225 -6.5225 -4.7082 -4.7082 -4.5595 -4.5595 -4.4915 -4.4915 -4.3775 -4.3775 -2.4028 -2.4028 -2.3240 -2.3240 8.1517 8.1517 9.0201 9.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2236-0.0000 ( 2648 PWs) bands (ev): -27.0811 -27.0811 -26.9703 -26.9703 -23.2079 -23.2079 -22.9881 -22.9881 -9.5326 -9.5326 -9.0988 -9.0988 -7.2220 -7.2220 -7.0978 -7.0978 -6.6564 -6.6564 -6.4339 -6.4339 -4.7996 -4.7996 -4.5694 -4.5694 -4.5345 -4.5345 -4.3174 -4.3174 -2.5880 -2.5880 -2.1475 -2.1475 8.5140 8.5140 10.2329 10.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2236 0.1466 ( 2634 PWs) bands (ev): -27.0512 -27.0512 -27.0022 -27.0022 -23.1439 -23.1439 -23.0508 -23.0508 -9.3851 -9.3851 -9.2675 -9.2675 -7.1763 -7.1763 -7.1135 -7.1135 -6.6131 -6.6131 -6.4833 -6.4833 -4.7265 -4.7265 -4.6278 -4.6278 -4.5145 -4.5145 -4.3857 -4.3857 -2.4079 -2.4079 -2.3000 -2.3000 8.7463 8.7463 9.4862 9.4862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7709 0.0000 ( 2659 PWs) bands (ev): -27.0577 -27.0577 -26.9598 -26.9598 -23.1880 -23.1880 -22.9953 -22.9953 -9.4950 -9.4950 -9.1376 -9.1376 -7.2869 -7.2869 -7.1431 -7.1431 -6.7469 -6.7469 -6.5339 -6.5339 -4.8385 -4.8385 -4.5827 -4.5827 -4.5454 -4.5454 -4.3594 -4.3594 -2.5302 -2.5302 -2.1804 -2.1804 9.5212 9.5212 10.8470 10.8471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7709 0.1466 ( 2649 PWs) bands (ev): -27.0323 -27.0323 -26.9867 -26.9867 -23.1347 -23.1347 -23.0475 -23.0475 -9.3864 -9.3864 -9.2604 -9.2604 -7.2321 -7.2321 -7.1739 -7.1739 -6.6951 -6.6951 -6.5968 -6.5968 -4.7741 -4.7741 -4.6467 -4.6467 -4.5172 -4.5172 -4.4093 -4.4093 -2.4025 -2.4025 -2.2870 -2.2870 9.7273 9.7273 10.2845 10.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6288-0.0000 ( 2653 PWs) bands (ev): -27.0348 -27.0348 -26.9647 -26.9647 -23.1574 -23.1574 -23.0207 -23.0207 -9.4416 -9.4416 -9.2108 -9.2108 -7.1922 -7.1922 -7.0492 -7.0492 -6.9152 -6.9152 -6.7389 -6.7389 -4.8126 -4.8126 -4.5936 -4.5936 -4.5311 -4.5311 -4.4500 -4.4500 -2.4420 -2.4420 -2.2362 -2.2362 10.3573 10.3573 11.3211 11.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6288 0.1466 ( 2656 PWs) bands (ev): -27.0177 -27.0177 -26.9826 -26.9826 -23.1230 -23.1230 -23.0546 -23.0546 -9.3831 -9.3831 -9.2671 -9.2671 -7.1528 -7.1528 -7.0967 -7.0967 -6.8655 -6.8655 -6.8000 -6.8000 -4.7682 -4.7682 -4.6646 -4.6646 -4.5060 -4.5060 -4.4263 -4.4263 -2.3937 -2.3937 -2.2888 -2.2888 10.5149 10.5149 10.9616 10.9616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4867-0.0000 ( 2664 PWs) bands (ev): -27.0204 -27.0204 -26.9879 -26.9879 -23.1224 -23.1224 -23.0612 -23.0612 -9.3778 -9.3778 -9.3053 -9.3053 -7.1060 -7.1060 -7.0804 -7.0804 -6.8494 -6.8494 -6.7827 -6.7827 -4.7659 -4.7659 -4.6209 -4.6209 -4.5461 -4.5461 -4.4475 -4.4475 -2.3486 -2.3486 -2.3103 -2.3103 10.4917 10.4917 10.7344 10.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4867 0.1466 ( 2637 PWs) bands (ev): -27.0145 -27.0145 -26.9937 -26.9937 -23.1124 -23.1124 -23.0711 -23.0711 -9.3735 -9.3735 -9.2900 -9.2900 -7.1868 -7.1868 -7.0494 -7.0494 -6.8673 -6.8673 -6.7702 -6.7702 -4.7762 -4.7762 -4.6608 -4.6608 -4.4796 -4.4796 -4.3941 -4.3941 -2.3871 -2.3871 -2.3047 -2.3047 10.6517 10.6517 10.8814 10.8814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447-0.0000 ( 2660 PWs) bands (ev): -27.0287 -27.0287 -27.0095 -27.0095 -23.1160 -23.1160 -23.0806 -23.0806 -9.4104 -9.4104 -9.2936 -9.2936 -7.1664 -7.1664 -7.1536 -7.1536 -6.6443 -6.6443 -6.5590 -6.5590 -4.7415 -4.7415 -4.6710 -4.6710 -4.5257 -4.5257 -4.3722 -4.3722 -2.3969 -2.3969 -2.2660 -2.2660 9.3646 9.3646 10.9852 10.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447 0.1466 ( 2657 PWs) bands (ev): -27.0266 -27.0266 -27.0116 -27.0116 -23.1104 -23.1104 -23.0863 -23.0863 -9.3655 -9.3655 -9.3115 -9.3115 -7.2937 -7.2937 -7.1114 -7.1114 -6.6604 -6.6604 -6.5289 -6.5289 -4.8081 -4.8081 -4.6239 -4.6239 -4.4625 -4.4625 -4.3233 -4.3233 -2.3810 -2.3810 -2.3301 -2.3301 9.5582 9.5582 10.3601 10.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2701 0.0000 ( 2656 PWs) bands (ev): -27.0296 -27.0296 -27.0084 -27.0084 -23.1151 -23.1151 -23.0817 -23.0817 -9.3849 -9.3849 -9.3227 -9.3227 -7.2372 -7.2372 -7.2347 -7.2347 -6.5447 -6.5447 -6.4732 -6.4732 -4.7796 -4.7796 -4.6906 -4.6906 -4.5164 -4.5164 -4.3362 -4.3362 -2.3420 -2.3420 -2.3198 -2.3198 9.9250 9.9250 10.1988 10.1988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2701 0.1466 ( 2642 PWs) bands (ev): -27.0305 -27.0305 -27.0074 -27.0074 -23.1192 -23.1192 -23.0776 -23.0776 -9.4053 -9.4053 -9.2708 -9.2708 -7.3764 -7.3764 -7.1756 -7.1756 -6.5997 -6.5997 -6.4096 -6.4096 -4.8545 -4.8545 -4.6010 -4.6010 -4.4978 -4.4978 -4.2775 -4.2775 -2.4383 -2.4383 -2.2745 -2.2745 10.0932 10.0932 10.4024 10.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4122 0.0000 ( 2655 PWs) bands (ev): -27.0397 -27.0397 -26.9949 -26.9949 -23.1399 -23.1399 -23.0545 -23.0545 -9.4282 -9.4282 -9.2644 -9.2644 -7.2002 -7.2002 -7.1683 -7.1683 -6.6121 -6.6121 -6.5725 -6.5725 -4.7775 -4.7775 -4.6515 -4.6515 -4.5140 -4.5140 -4.3713 -4.3713 -2.4023 -2.4023 -2.2666 -2.2666 9.4190 9.4190 10.8999 10.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4122 0.1466 ( 2650 PWs) bands (ev): -27.0283 -27.0283 -27.0066 -27.0066 -23.1139 -23.1139 -23.0804 -23.0804 -9.3684 -9.3684 -9.3003 -9.3003 -7.3229 -7.3229 -7.1087 -7.1087 -6.6873 -6.6873 -6.4946 -6.4946 -4.8325 -4.8325 -4.5862 -4.5862 -4.4908 -4.4908 -4.3261 -4.3261 -2.3959 -2.3959 -2.3153 -2.3153 9.5917 9.5917 10.3942 10.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5543 0.0000 ( 2651 PWs) bands (ev): -27.0511 -27.0511 -26.9751 -26.9751 -23.1689 -23.1689 -23.0198 -23.0198 -9.4708 -9.4708 -9.1893 -9.1893 -7.1479 -7.1479 -7.0963 -7.0963 -6.7571 -6.7571 -6.6605 -6.6605 -4.7893 -4.7893 -4.5957 -4.5957 -4.5086 -4.5086 -4.4162 -4.4162 -2.4735 -2.4735 -2.2146 -2.2146 9.2512 9.2512 10.8204 10.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5543 0.1466 ( 2645 PWs) bands (ev): -27.0300 -27.0300 -26.9971 -26.9971 -23.1237 -23.1237 -23.0645 -23.0645 -9.3590 -9.3590 -9.2970 -9.2970 -7.1898 -7.1898 -7.0752 -7.0752 -6.7537 -6.7537 -6.6677 -6.6677 -4.7860 -4.7860 -4.6007 -4.6007 -4.4812 -4.4812 -4.4100 -4.4100 -2.3602 -2.3602 -2.3402 -2.3402 9.4454 9.4454 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6963 0.0000 ( 2659 PWs) bands (ev): -27.0577 -27.0577 -26.9598 -26.9598 -23.1880 -23.1880 -22.9953 -22.9953 -9.4950 -9.4950 -9.1376 -9.1376 -7.2869 -7.2869 -7.1431 -7.1431 -6.7469 -6.7469 -6.5339 -6.5339 -4.8385 -4.8385 -4.5827 -4.5827 -4.5454 -4.5454 -4.3594 -4.3594 -2.5302 -2.5302 -2.1804 -2.1804 9.5212 9.5212 10.8470 10.8470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6963 0.1466 ( 2649 PWs) bands (ev): -27.0323 -27.0323 -26.9867 -26.9867 -23.1347 -23.1347 -23.0475 -23.0475 -9.3864 -9.3864 -9.2604 -9.2604 -7.2321 -7.2321 -7.1739 -7.1739 -6.6951 -6.6951 -6.5968 -6.5968 -4.7741 -4.7741 -4.6468 -4.6468 -4.5172 -4.5172 -4.4093 -4.4093 -2.4025 -2.4025 -2.2870 -2.2870 9.7273 9.7273 10.2845 10.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2982 0.0000 ( 2650 PWs) bands (ev): -27.0597 -27.0597 -26.9540 -26.9540 -23.1945 -23.1945 -22.9865 -22.9865 -9.5026 -9.5026 -9.1196 -9.1196 -7.3647 -7.3647 -7.2055 -7.2055 -6.6887 -6.6887 -6.4547 -6.4547 -4.8681 -4.8681 -4.5975 -4.5975 -4.5492 -4.5492 -4.3245 -4.3245 -2.5522 -2.5522 -2.1687 -2.1687 9.9804 9.9804 10.6885 10.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2982 0.1466 ( 2652 PWs) bands (ev): -27.0341 -27.0341 -26.9813 -26.9813 -23.1419 -23.1419 -23.0380 -23.0380 -9.4168 -9.4168 -9.2269 -9.2269 -7.3047 -7.3047 -7.2196 -7.2196 -6.6364 -6.6364 -6.5230 -6.5230 -4.7901 -4.7901 -4.6641 -4.6641 -4.5297 -4.5297 -4.4024 -4.4024 -2.4366 -2.4366 -2.2471 -2.2471 10.1261 10.1261 10.5470 10.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1421 0.1466 ( 2636 PWs) bands (ev): -27.1519 -27.1519 -27.0843 -27.0843 -23.2056 -23.2056 -23.0645 -23.0645 -9.5334 -9.5334 -9.1615 -9.1615 -6.5431 -6.5431 -6.5133 -6.5133 -6.3875 -6.3875 -6.3083 -6.3083 -4.5404 -4.5404 -4.5023 -4.5023 -4.3614 -4.3614 -4.2714 -4.2714 -2.6357 -2.6357 -2.1899 -2.1899 6.1569 6.1569 7.0233 7.0233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2841 0.1466 ( 2644 PWs) bands (ev): -27.1057 -27.1057 -27.0490 -27.0490 -23.1792 -23.1792 -23.0602 -23.0602 -9.5125 -9.5125 -9.1741 -9.1741 -6.8945 -6.8945 -6.8081 -6.8081 -6.4934 -6.4934 -6.3469 -6.3469 -4.6360 -4.6360 -4.5553 -4.5553 -4.4449 -4.4449 -4.2660 -4.2660 -2.5810 -2.5810 -2.1853 -2.1853 7.2066 7.2066 7.9472 7.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4262 0.1466 ( 2660 PWs) bands (ev): -27.0559 -27.0559 -27.0163 -27.0163 -23.1458 -23.1458 -23.0634 -23.0634 -9.4663 -9.4663 -9.2130 -9.2130 -7.2301 -7.2301 -7.0775 -7.0775 -6.5738 -6.5738 -6.3899 -6.3899 -4.7872 -4.7872 -4.5906 -4.5906 -4.4919 -4.4919 -4.2673 -4.2673 -2.5094 -2.5094 -2.2148 -2.2148 8.6713 8.6713 9.2742 9.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0675 0.1466 ( 2636 PWs) bands (ev): -27.1519 -27.1519 -27.0843 -27.0843 -23.2056 -23.2056 -23.0645 -23.0645 -9.5334 -9.5334 -9.1615 -9.1615 -6.5431 -6.5431 -6.5133 -6.5133 -6.3875 -6.3875 -6.3083 -6.3083 -4.5404 -4.5404 -4.5023 -4.5023 -4.3614 -4.3614 -4.2714 -4.2714 -2.6357 -2.6357 -2.1899 -2.1899 6.1569 6.1569 7.0233 7.0233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.0745 0.1466 ( 2627 PWs) bands (ev): -27.1530 -27.1530 -27.0799 -27.0799 -23.2107 -23.2107 -23.0569 -23.0569 -9.5528 -9.5528 -9.1347 -9.1347 -6.4892 -6.4892 -6.4724 -6.4724 -6.4343 -6.4343 -6.3786 -6.3786 -4.5292 -4.5292 -4.4780 -4.4780 -4.3748 -4.3748 -4.3168 -4.3168 -2.6639 -2.6639 -2.1583 -2.1583 6.1943 6.1943 7.0067 7.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.2166 0.1466 ( 2646 PWs) bands (ev): -27.1207 -27.1207 -27.0524 -27.0524 -23.1940 -23.1940 -23.0502 -23.0502 -9.5402 -9.5402 -9.1379 -9.1379 -6.7577 -6.7577 -6.6919 -6.6919 -6.5050 -6.5050 -6.4019 -6.4019 -4.5806 -4.5806 -4.5127 -4.5127 -4.4605 -4.4605 -4.3197 -4.3197 -2.6216 -2.6216 -2.1526 -2.1526 6.9281 6.9281 7.6490 7.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3587 0.1466 ( 2647 PWs) bands (ev): -27.0727 -27.0727 -27.0181 -27.0181 -23.1640 -23.1640 -23.0498 -23.0498 -9.4983 -9.4983 -9.1735 -9.1735 -7.0856 -7.0856 -6.9537 -6.9537 -6.6066 -6.6066 -6.4636 -6.4636 -4.7304 -4.7304 -4.5605 -4.5605 -4.5004 -4.5004 -4.3118 -4.3118 -2.5441 -2.5441 -2.1807 -2.1807 8.1785 8.1785 8.7880 8.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.6358 0.1466 ( 2650 PWs) bands (ev): -27.0344 -27.0344 -27.0003 -27.0003 -23.1318 -23.1318 -23.0625 -23.0625 -9.4338 -9.4338 -9.2374 -9.2374 -7.2933 -7.2933 -7.1178 -7.1178 -6.6752 -6.6752 -6.5197 -6.5197 -4.8250 -4.8250 -4.6031 -4.6031 -4.5047 -4.5047 -4.3140 -4.3140 -2.4616 -2.4616 -2.2421 -2.2421 9.6959 9.6959 10.1905 10.1905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.4938 0.1466 ( 2657 PWs) bands (ev): -27.0266 -27.0266 -27.0116 -27.0116 -23.1104 -23.1104 -23.0863 -23.0863 -9.3655 -9.3655 -9.3115 -9.3115 -7.2937 -7.2937 -7.1114 -7.1114 -6.6604 -6.6604 -6.5289 -6.5289 -4.8081 -4.8081 -4.6239 -4.6239 -4.4625 -4.4625 -4.3233 -4.3233 -2.3810 -2.3810 -2.3301 -2.3301 9.5582 9.5582 10.3601 10.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3517 0.1466 ( 2659 PWs) bands (ev): -27.0641 -27.0641 -27.0351 -27.0351 -23.1381 -23.1381 -23.0815 -23.0815 -9.4114 -9.4114 -9.2759 -9.2759 -7.0896 -7.0896 -6.9501 -6.9501 -6.5509 -6.5509 -6.4850 -6.4850 -4.7051 -4.7051 -4.6080 -4.6080 -4.3866 -4.3866 -4.3347 -4.3347 -2.4371 -2.4371 -2.3039 -2.3039 8.0459 8.0459 8.8930 8.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2096 0.1466 ( 2642 PWs) bands (ev): -27.1165 -27.1165 -27.0646 -27.0646 -23.1783 -23.1783 -23.0717 -23.0717 -9.4835 -9.4835 -9.2116 -9.2116 -6.7843 -6.7843 -6.7161 -6.7161 -6.4270 -6.4270 -6.3850 -6.3850 -4.5937 -4.5937 -4.5604 -4.5604 -4.3519 -4.3519 -4.3041 -4.3041 -2.5474 -2.5474 -2.2392 -2.2392 6.8288 6.8288 7.7054 7.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1351 0.1466 ( 2644 PWs) bands (ev): -27.1057 -27.1057 -27.0490 -27.0490 -23.1792 -23.1792 -23.0602 -23.0602 -9.5125 -9.5125 -9.1741 -9.1741 -6.8945 -6.8945 -6.8081 -6.8081 -6.4934 -6.4934 -6.3469 -6.3469 -4.6360 -4.6360 -4.5553 -4.5553 -4.4449 -4.4449 -4.2660 -4.2660 -2.5810 -2.5810 -2.1853 -2.1853 7.2066 7.2066 7.9472 7.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0070 0.1466 ( 2646 PWs) bands (ev): -27.1207 -27.1207 -27.0524 -27.0524 -23.1940 -23.1940 -23.0502 -23.0502 -9.5402 -9.5402 -9.1379 -9.1379 -6.7577 -6.7577 -6.6919 -6.6919 -6.5050 -6.5050 -6.4019 -6.4019 -4.5806 -4.5806 -4.5127 -4.5127 -4.4605 -4.4605 -4.3197 -4.3197 -2.6216 -2.6216 -2.1526 -2.1526 6.9281 6.9281 7.6490 7.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1491 0.1466 ( 2634 PWs) bands (ev): -27.1067 -27.1067 -27.0368 -27.0368 -23.1891 -23.1891 -23.0420 -23.0420 -9.5363 -9.5363 -9.1305 -9.1305 -6.8368 -6.8368 -6.8010 -6.8010 -6.5193 -6.5193 -6.4547 -6.4547 -4.5865 -4.5865 -4.5281 -4.5281 -4.4825 -4.4825 -4.3853 -4.3853 -2.6051 -2.6051 -2.1465 -2.1465 7.2926 7.2926 7.9726 7.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.2912 0.1466 ( 2641 PWs) bands (ev): -27.0726 -27.0726 -27.0104 -27.0104 -23.1686 -23.1686 -23.0392 -23.0392 -9.5029 -9.5029 -9.1564 -9.1564 -7.0474 -7.0474 -6.9539 -6.9539 -6.6289 -6.6289 -6.5261 -6.5261 -4.6947 -4.6947 -4.5652 -4.5652 -4.5155 -4.5155 -4.3832 -4.3832 -2.5447 -2.5447 -2.1701 -2.1701 8.2182 8.2182 8.8324 8.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.7034 0.1466 ( 2645 PWs) bands (ev): -27.0360 -27.0360 -26.9908 -26.9908 -23.1405 -23.1405 -23.0477 -23.0477 -9.4450 -9.4450 -9.2127 -9.2127 -7.1798 -7.1798 -7.0167 -7.0167 -6.8151 -6.8151 -6.6657 -6.6657 -4.7771 -4.7771 -4.6071 -4.6071 -4.5252 -4.5252 -4.3833 -4.3833 -2.4672 -2.4672 -2.2241 -2.2241 9.4997 9.4997 10.0358 10.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.5613 0.1466 ( 2637 PWs) bands (ev): -27.0145 -27.0145 -26.9937 -26.9937 -23.1124 -23.1124 -23.0711 -23.0711 -9.3735 -9.3735 -9.2900 -9.2900 -7.1868 -7.1868 -7.0494 -7.0494 -6.8673 -6.8673 -6.7702 -6.7702 -4.7762 -4.7762 -4.6608 -4.6608 -4.4796 -4.4796 -4.3941 -4.3941 -2.3871 -2.3871 -2.3047 -2.3047 10.6517 10.6517 10.8814 10.8814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4192 0.1466 ( 2647 PWs) bands (ev): -27.0235 -27.0235 -27.0149 -27.0149 -23.1076 -23.1076 -23.0889 -23.0889 -9.3764 -9.3764 -9.2989 -9.2989 -7.1153 -7.1153 -7.1070 -7.1070 -6.7345 -6.7345 -6.6706 -6.6706 -4.7178 -4.7178 -4.6860 -4.6860 -4.4178 -4.4178 -4.3830 -4.3830 -2.4020 -2.4020 -2.3093 -2.3093 9.3784 9.3784 10.0794 10.0794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2771 0.1466 ( 2659 PWs) bands (ev): -27.0674 -27.0674 -27.0317 -27.0317 -23.1473 -23.1473 -23.0723 -23.0723 -9.4552 -9.4552 -9.2306 -9.2306 -7.0539 -7.0539 -6.9791 -6.9791 -6.5917 -6.5917 -6.4488 -6.4488 -4.6897 -4.6897 -4.6209 -4.6209 -4.4276 -4.4276 -4.2999 -4.2999 -2.5001 -2.5001 -2.2398 -2.2398 8.0828 8.0828 8.8186 8.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2026 0.1466 ( 2660 PWs) bands (ev): -27.0559 -27.0559 -27.0163 -27.0163 -23.1458 -23.1458 -23.0634 -23.0634 -9.4663 -9.4663 -9.2130 -9.2130 -7.2301 -7.2301 -7.0775 -7.0775 -6.5738 -6.5738 -6.3899 -6.3899 -4.7872 -4.7872 -4.5906 -4.5906 -4.4919 -4.4919 -4.2673 -4.2673 -2.5094 -2.5094 -2.2148 -2.2148 8.6713 8.6713 9.2742 9.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.0605 0.1466 ( 2647 PWs) bands (ev): -27.0727 -27.0727 -27.0181 -27.0181 -23.1640 -23.1640 -23.0498 -23.0498 -9.4983 -9.4983 -9.1735 -9.1735 -7.0856 -7.0856 -6.9537 -6.9537 -6.6066 -6.6066 -6.4636 -6.4636 -4.7304 -4.7304 -4.5605 -4.5605 -4.5004 -4.5004 -4.3118 -4.3118 -2.5441 -2.5441 -2.1807 -2.1807 8.1785 8.1785 8.7880 8.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0816 0.1466 ( 2641 PWs) bands (ev): -27.0726 -27.0726 -27.0104 -27.0104 -23.1686 -23.1686 -23.0392 -23.0392 -9.5029 -9.5029 -9.1564 -9.1564 -7.0474 -7.0474 -6.9539 -6.9539 -6.6289 -6.6289 -6.5261 -6.5261 -4.6947 -4.6947 -4.5652 -4.5652 -4.5155 -4.5155 -4.3832 -4.3832 -2.5447 -2.5447 -2.1701 -2.1701 8.2182 8.2182 8.8324 8.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2236 0.1466 ( 2634 PWs) bands (ev): -27.0573 -27.0573 -26.9957 -26.9957 -23.1607 -23.1607 -23.0341 -23.0341 -9.4816 -9.4816 -9.1686 -9.1686 -7.1702 -7.1702 -7.0977 -7.0977 -6.5983 -6.5983 -6.5122 -6.5122 -4.7312 -4.7312 -4.6154 -4.6154 -4.5245 -4.5245 -4.4017 -4.4017 -2.5127 -2.5127 -2.1852 -2.1852 8.7686 8.7686 9.3747 9.3747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.7709 0.1466 ( 2649 PWs) bands (ev): -27.0356 -27.0356 -26.9832 -26.9832 -23.1439 -23.1439 -23.0384 -23.0384 -9.4385 -9.4385 -9.2084 -9.2084 -7.2385 -7.2385 -7.1459 -7.1459 -6.7062 -6.7062 -6.6021 -6.6021 -4.7743 -4.7743 -4.6425 -4.6425 -4.5331 -4.5331 -4.4072 -4.4072 -2.4584 -2.4584 -2.2255 -2.2255 9.7140 9.7140 10.2605 10.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.6288 0.1466 ( 2656 PWs) bands (ev): -27.0177 -27.0177 -26.9826 -26.9826 -23.1230 -23.1230 -23.0546 -23.0546 -9.3831 -9.3831 -9.2671 -9.2671 -7.1528 -7.1528 -7.0967 -7.0967 -6.8655 -6.8655 -6.8000 -6.8000 -4.7682 -4.7682 -4.6646 -4.6646 -4.5060 -4.5060 -4.4263 -4.4263 -2.3937 -2.3937 -2.2888 -2.2888 10.5149 10.5149 10.9616 10.9616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.4867 0.1466 ( 2637 PWs) bands (ev): -27.0113 -27.0113 -26.9969 -26.9969 -23.1036 -23.1036 -23.0799 -23.0799 -9.3455 -9.3455 -9.3157 -9.3157 -7.2072 -7.2072 -7.0191 -7.0191 -6.9284 -6.9284 -6.7229 -6.7229 -4.7785 -4.7785 -4.6556 -4.6556 -4.4675 -4.4675 -4.4041 -4.4041 -2.3679 -2.3679 -2.3275 -2.3275 10.6893 10.6893 10.8486 10.8486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3447 0.1466 ( 2657 PWs) bands (ev): -27.0288 -27.0288 -27.0093 -27.0093 -23.1178 -23.1178 -23.0790 -23.0790 -9.4101 -9.4101 -9.2644 -9.2644 -7.2888 -7.2888 -7.1159 -7.1159 -6.6979 -6.6979 -6.4927 -6.4927 -4.8051 -4.8051 -4.6217 -4.6217 -4.4808 -4.4808 -4.3095 -4.3095 -2.4471 -2.4471 -2.2660 -2.2660 9.6437 9.6437 10.2055 10.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.4122 0.1466 ( 2650 PWs) bands (ev): -27.0344 -27.0344 -27.0003 -27.0003 -23.1318 -23.1318 -23.0625 -23.0625 -9.4338 -9.4338 -9.2374 -9.2374 -7.2933 -7.2933 -7.1178 -7.1178 -6.6752 -6.6752 -6.5197 -6.5197 -4.8250 -4.8250 -4.6031 -4.6031 -4.5047 -4.5047 -4.3140 -4.3140 -2.4616 -2.4616 -2.2421 -2.2421 9.6959 9.6959 10.1905 10.1905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.5543 0.1466 ( 2645 PWs) bands (ev): -27.0360 -27.0360 -26.9908 -26.9908 -23.1405 -23.1405 -23.0477 -23.0477 -9.4450 -9.4450 -9.2127 -9.2127 -7.1798 -7.1798 -7.0167 -7.0167 -6.8151 -6.8151 -6.6657 -6.6657 -4.7771 -4.7771 -4.6071 -4.6071 -4.5252 -4.5252 -4.3833 -4.3833 -2.4672 -2.4672 -2.2241 -2.2241 9.4997 9.4997 10.0358 10.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.6963 0.1466 ( 2649 PWs) bands (ev): -27.0356 -27.0356 -26.9832 -26.9832 -23.1439 -23.1439 -23.0384 -23.0384 -9.4385 -9.4385 -9.2084 -9.2084 -7.2385 -7.2385 -7.1459 -7.1459 -6.7062 -6.7062 -6.6021 -6.6021 -4.7743 -4.7743 -4.6425 -4.6425 -4.5331 -4.5331 -4.4072 -4.4072 -2.4584 -2.4584 -2.2255 -2.2255 9.7140 9.7140 10.2605 10.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.1185 ev ! total energy = -194.16876096 Ry Harris-Foulkes estimate = -194.16876096 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.25205050 Ry hartree contribution = 73.25572213 Ry xc contribution = -37.27108174 Ry ewald contribution = -106.90135086 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file F2.save init_run : 1.38s CPU 1.50s WALL ( 1 calls) electrons : 25.62s CPU 26.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.10s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 22.32s CPU 23.23s WALL ( 7 calls) sum_band : 3.23s CPU 3.31s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.01s CPU 0.03s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 1470 calls) cegterg : 21.85s CPU 22.33s WALL ( 686 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.19s WALL ( 686 calls) addusdens : 0.02s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 13.64s CPU 14.23s WALL ( 2551 calls) s_psi : 0.26s CPU 0.30s WALL ( 2551 calls) g_psi : 0.03s CPU 0.03s WALL ( 1767 calls) cdiaghg : 7.19s CPU 7.03s WALL ( 2355 calls) cegterg:over : 0.66s CPU 0.56s WALL ( 1767 calls) cegterg:upda : 0.34s CPU 0.41s WALL ( 1767 calls) cegterg:last : 0.16s CPU 0.22s WALL ( 686 calls) cdiaghg:chol : 0.37s CPU 0.37s WALL ( 2355 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 2355 calls) cdiaghg:para : 0.44s CPU 0.47s WALL ( 4710 calls) Called by h_psi: h_psi:vloc : 12.78s CPU 13.33s WALL ( 2551 calls) h_psi:vnl : 0.83s CPU 0.88s WALL ( 2551 calls) add_vuspsi : 0.28s CPU 0.36s WALL ( 2551 calls) General routines calbec : 0.70s CPU 0.69s WALL ( 3237 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 14.54s CPU 15.01s WALL ( 293832 calls) interpolate : 0.01s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 6.70s CPU 6.81s WALL ( 294099 calls) PWSCF : 29.60s CPU 33.49s WALL This run was terminated on: 18:24:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=