Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 37 11 1482 806 139 Max 57 38 12 1485 818 144 Sum 2029 1367 427 53399 29271 5083 bravais-lattice index = 14 lattice parameter (alat) = 11.6089 a.u. unit-cell volume = 741.8517 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.608887 celldm(2)= 1.000000 celldm(3)= 0.657447 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.692677 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.692677 0.721248 0.000000 ) a(3) = ( 0.000000 0.000000 0.657447 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.960386 -0.000000 ) b(2) = ( 0.000000 1.386485 -0.000000 ) b(3) = ( 0.000000 0.000000 1.521036 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3287234 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3287234 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.2172908), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.4345816), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.6518724), wk = 0.0079365 k( 5) = ( 0.0000000 0.2310809 -0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.2310809 0.2172908), wk = 0.0158730 k( 7) = ( 0.0000000 0.2310809 0.4345816), wk = 0.0158730 k( 8) = ( 0.0000000 0.2310809 0.6518724), wk = 0.0158730 k( 9) = ( 0.0000000 0.4621617 -0.0000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.4621617 0.2172908), wk = 0.0158730 k( 11) = ( 0.0000000 0.4621617 0.4345816), wk = 0.0158730 k( 12) = ( 0.0000000 0.4621617 0.6518724), wk = 0.0158730 k( 13) = ( 0.0000000 -0.6932426 0.0000000), wk = 0.0039683 k( 14) = ( 0.0000000 -0.6932426 0.2172908), wk = 0.0079365 k( 15) = ( 0.0000000 -0.6932426 0.4345816), wk = 0.0079365 k( 16) = ( 0.0000000 -0.6932426 0.6518724), wk = 0.0079365 k( 17) = ( 0.1666667 0.1600643 -0.0000000), wk = 0.0079365 k( 18) = ( 0.1666667 0.1600643 0.2172908), wk = 0.0158730 k( 19) = ( 0.1666667 0.1600643 0.4345816), wk = 0.0158730 k( 20) = ( 0.1666667 0.1600643 0.6518724), wk = 0.0158730 k( 21) = ( 0.1666667 0.3911452 -0.0000000), wk = 0.0079365 k( 22) = ( 0.1666667 0.3911452 0.2172908), wk = 0.0158730 k( 23) = ( 0.1666667 0.3911452 0.4345816), wk = 0.0158730 k( 24) = ( 0.1666667 0.3911452 0.6518724), wk = 0.0158730 k( 25) = ( 0.1666667 0.6222260 -0.0000000), wk = 0.0079365 k( 26) = ( 0.1666667 0.6222260 0.2172908), wk = 0.0158730 k( 27) = ( 0.1666667 0.6222260 0.4345816), wk = 0.0158730 k( 28) = ( 0.1666667 0.6222260 0.6518724), wk = 0.0158730 k( 29) = ( 0.1666667 -0.5331783 0.0000000), wk = 0.0079365 k( 30) = ( 0.1666667 -0.5331783 0.2172908), wk = 0.0158730 k( 31) = ( 0.1666667 -0.5331783 0.4345816), wk = 0.0158730 k( 32) = ( 0.1666667 -0.5331783 0.6518724), wk = 0.0158730 k( 33) = ( 0.1666667 -0.3020974 0.0000000), wk = 0.0079365 k( 34) = ( 0.1666667 -0.3020974 0.2172908), wk = 0.0158730 k( 35) = ( 0.1666667 -0.3020974 0.4345816), wk = 0.0158730 k( 36) = ( 0.1666667 -0.3020974 0.6518724), wk = 0.0158730 k( 37) = ( 0.1666667 -0.0710165 -0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 -0.0710165 0.2172908), wk = 0.0158730 k( 39) = ( 0.1666667 -0.0710165 0.4345816), wk = 0.0158730 k( 40) = ( 0.1666667 -0.0710165 0.6518724), wk = 0.0158730 k( 41) = ( 0.3333333 0.3201286 -0.0000000), wk = 0.0079365 k( 42) = ( 0.3333333 0.3201286 0.2172908), wk = 0.0158730 k( 43) = ( 0.3333333 0.3201286 0.4345816), wk = 0.0158730 k( 44) = ( 0.3333333 0.3201286 0.6518724), wk = 0.0158730 k( 45) = ( 0.3333333 0.5512095 -0.0000000), wk = 0.0079365 k( 46) = ( 0.3333333 0.5512095 0.2172908), wk = 0.0158730 k( 47) = ( 0.3333333 0.5512095 0.4345816), wk = 0.0158730 k( 48) = ( 0.3333333 0.5512095 0.6518724), wk = 0.0158730 k( 49) = ( 0.3333333 0.7822903 -0.0000000), wk = 0.0079365 k( 50) = ( 0.3333333 0.7822903 0.2172908), wk = 0.0158730 k( 51) = ( 0.3333333 0.7822903 0.4345816), wk = 0.0158730 k( 52) = ( 0.3333333 0.7822903 0.6518724), wk = 0.0158730 k( 53) = ( 0.3333333 -0.3731139 0.0000000), wk = 0.0079365 k( 54) = ( 0.3333333 -0.3731139 0.2172908), wk = 0.0158730 k( 55) = ( 0.3333333 -0.3731139 0.4345816), wk = 0.0158730 k( 56) = ( 0.3333333 -0.3731139 0.6518724), wk = 0.0158730 k( 57) = ( 0.3333333 -0.1420331 -0.0000000), wk = 0.0079365 k( 58) = ( 0.3333333 -0.1420331 0.2172908), wk = 0.0158730 k( 59) = ( 0.3333333 -0.1420331 0.4345816), wk = 0.0158730 k( 60) = ( 0.3333333 -0.1420331 0.6518724), wk = 0.0158730 k( 61) = ( 0.3333333 0.0890478 -0.0000000), wk = 0.0079365 k( 62) = ( 0.3333333 0.0890478 0.2172908), wk = 0.0158730 k( 63) = ( 0.3333333 0.0890478 0.4345816), wk = 0.0158730 k( 64) = ( 0.3333333 0.0890478 0.6518724), wk = 0.0158730 k( 65) = ( -0.5000000 -0.4801929 0.0000000), wk = 0.0039683 k( 66) = ( -0.5000000 -0.4801929 0.2172908), wk = 0.0079365 k( 67) = ( -0.5000000 -0.4801929 0.4345816), wk = 0.0079365 k( 68) = ( -0.5000000 -0.4801929 0.6518724), wk = 0.0079365 k( 69) = ( -0.5000000 -0.2491121 0.0000000), wk = 0.0079365 k( 70) = ( -0.5000000 -0.2491121 0.2172908), wk = 0.0158730 k( 71) = ( -0.5000000 -0.2491121 0.4345816), wk = 0.0158730 k( 72) = ( -0.5000000 -0.2491121 0.6518724), wk = 0.0158730 k( 73) = ( -0.5000000 -0.0180312 0.0000000), wk = 0.0079365 k( 74) = ( -0.5000000 -0.0180312 0.2172908), wk = 0.0158730 k( 75) = ( -0.5000000 -0.0180312 0.4345816), wk = 0.0158730 k( 76) = ( -0.5000000 -0.0180312 0.6518724), wk = 0.0158730 k( 77) = ( -0.5000000 -1.1734355 0.0000000), wk = 0.0039683 k( 78) = ( -0.5000000 -1.1734355 0.2172908), wk = 0.0079365 k( 79) = ( -0.5000000 -1.1734355 0.4345816), wk = 0.0079365 k( 80) = ( -0.5000000 -1.1734355 0.6518724), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0158730 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0158730 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0158730 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0158730 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0158730 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0158730 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039683 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0079365 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0079365 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0079365 k( 17) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0079365 k( 18) = ( 0.1666667 0.0000000 0.1428571), wk = 0.0158730 k( 19) = ( 0.1666667 0.0000000 0.2857143), wk = 0.0158730 k( 20) = ( 0.1666667 0.0000000 0.4285714), wk = 0.0158730 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0079365 k( 22) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0158730 k( 23) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0158730 k( 24) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0158730 k( 25) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0079365 k( 26) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0158730 k( 27) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0158730 k( 28) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0158730 k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0079365 k( 30) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0158730 k( 31) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0158730 k( 32) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0158730 k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0079365 k( 34) = ( 0.1666667 -0.3333333 0.1428571), wk = 0.0158730 k( 35) = ( 0.1666667 -0.3333333 0.2857143), wk = 0.0158730 k( 36) = ( 0.1666667 -0.3333333 0.4285714), wk = 0.0158730 k( 37) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 -0.1666667 0.1428571), wk = 0.0158730 k( 39) = ( 0.1666667 -0.1666667 0.2857143), wk = 0.0158730 k( 40) = ( 0.1666667 -0.1666667 0.4285714), wk = 0.0158730 k( 41) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0079365 k( 42) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0158730 k( 43) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0158730 k( 44) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0158730 k( 45) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0079365 k( 46) = ( 0.3333333 0.1666667 0.1428571), wk = 0.0158730 k( 47) = ( 0.3333333 0.1666667 0.2857143), wk = 0.0158730 k( 48) = ( 0.3333333 0.1666667 0.4285714), wk = 0.0158730 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0079365 k( 50) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0158730 k( 51) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0158730 k( 52) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0158730 k( 53) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0079365 k( 54) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0158730 k( 55) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0158730 k( 56) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0158730 k( 57) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0079365 k( 58) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0158730 k( 59) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0158730 k( 60) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0158730 k( 61) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0079365 k( 62) = ( 0.3333333 -0.1666667 0.1428571), wk = 0.0158730 k( 63) = ( 0.3333333 -0.1666667 0.2857143), wk = 0.0158730 k( 64) = ( 0.3333333 -0.1666667 0.4285714), wk = 0.0158730 k( 65) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039683 k( 66) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0079365 k( 67) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0079365 k( 68) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0079365 k( 69) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0079365 k( 70) = ( -0.5000000 0.1666667 0.1428571), wk = 0.0158730 k( 71) = ( -0.5000000 0.1666667 0.2857143), wk = 0.0158730 k( 72) = ( -0.5000000 0.1666667 0.4285714), wk = 0.0158730 k( 73) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0079365 k( 74) = ( -0.5000000 0.3333333 0.1428571), wk = 0.0158730 k( 75) = ( -0.5000000 0.3333333 0.2857143), wk = 0.0158730 k( 76) = ( -0.5000000 0.3333333 0.4285714), wk = 0.0158730 k( 77) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 78) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 79) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 80) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 53399 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 29271 G-vectors FFT dimensions: ( 50, 50, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 212, 36) NL pseudopotentials 0.22 Mb ( 106, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1484) G-vector shells 0.01 Mb ( 721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 212, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 27.98370, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.5 total cpu time spent up to now is 16.4 secs total energy = -163.33008020 Ry Harris-Foulkes estimate = -163.42272676 Ry estimated scf accuracy < 0.15596290 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 4.2 total cpu time spent up to now is 23.1 secs total energy = -163.34785505 Ry Harris-Foulkes estimate = -163.43938833 Ry estimated scf accuracy < 0.19316339 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 2.6 total cpu time spent up to now is 28.4 secs total energy = -163.39036092 Ry Harris-Foulkes estimate = -163.39141566 Ry estimated scf accuracy < 0.00353867 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 5.5 total cpu time spent up to now is 36.3 secs total energy = -163.39140690 Ry Harris-Foulkes estimate = -163.39160743 Ry estimated scf accuracy < 0.00052473 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 3.2 total cpu time spent up to now is 41.9 secs total energy = -163.39146606 Ry Harris-Foulkes estimate = -163.39147896 Ry estimated scf accuracy < 0.00003127 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 47.9 secs total energy = -163.39147507 Ry Harris-Foulkes estimate = -163.39147529 Ry estimated scf accuracy < 0.00000104 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-09, avg # of iterations = 2.7 total cpu time spent up to now is 53.3 secs total energy = -163.39147528 Ry Harris-Foulkes estimate = -163.39147531 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 59.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3663 PWs) bands (ev): -27.5907 -27.5907 -27.5400 -27.5400 -10.4982 -10.4982 -10.3067 -10.3067 -9.4452 -9.4452 -9.2740 -9.2740 -9.1995 -9.1995 -9.0948 -9.0948 -1.8194 -1.8194 2.7084 2.7084 5.6824 5.6824 5.7218 5.7218 6.1260 6.1260 7.4990 7.4990 8.9307 8.9307 8.9849 8.9849 10.4601 10.4602 10.9309 10.9309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173 ( 3672 PWs) bands (ev): -27.5861 -27.5861 -27.5405 -27.5405 -10.4948 -10.4948 -10.3236 -10.3236 -9.4336 -9.4336 -9.2913 -9.2913 -9.2091 -9.2091 -9.1318 -9.1318 -1.6315 -1.6315 2.6644 2.6644 5.1289 5.1289 5.7678 5.7678 5.8598 5.8598 8.3767 8.3767 8.4774 8.4774 8.9356 8.9356 10.0112 10.0112 10.4062 10.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.4346 ( 3668 PWs) bands (ev): -27.5745 -27.5745 -27.5429 -27.5429 -10.4847 -10.4847 -10.3685 -10.3685 -9.4072 -9.4072 -9.3154 -9.3154 -9.2483 -9.2483 -9.2041 -9.2041 -1.0846 -1.0846 2.0704 2.0704 4.5896 4.5896 5.9179 5.9179 6.2351 6.2351 7.4584 7.4584 8.0073 8.0073 8.9710 8.9710 9.8633 9.8633 10.2825 10.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6519 ( 3668 PWs) bands (ev): -27.5607 -27.5607 -27.5494 -27.5494 -10.4632 -10.4632 -10.4225 -10.4225 -9.3787 -9.3787 -9.3306 -9.3306 -9.2913 -9.2913 -9.2532 -9.2532 -0.2187 -0.2187 0.8999 0.8999 5.1013 5.1013 5.9781 5.9781 6.2116 6.2116 6.7111 6.7111 7.6311 7.6311 8.2501 8.2501 10.4112 10.4112 10.8640 10.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2311-0.0000 ( 3656 PWs) bands (ev): -27.5880 -27.5880 -27.5421 -27.5421 -10.4917 -10.4917 -10.3241 -10.3241 -9.4364 -9.4364 -9.2804 -9.2804 -9.2144 -9.2144 -9.1013 -9.1013 -1.7020 -1.7020 2.7903 2.7903 4.8855 4.8855 6.0563 6.0563 6.4514 6.4514 7.4517 7.4517 8.4163 8.4163 9.2659 9.2659 10.4366 10.4366 10.7384 10.7385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2311 0.2173 ( 3657 PWs) bands (ev): -27.5837 -27.5837 -27.5423 -27.5423 -10.4893 -10.4893 -10.3393 -10.3393 -9.4273 -9.4273 -9.2941 -9.2941 -9.2283 -9.2283 -9.1329 -9.1329 -1.5260 -1.5260 2.7096 2.7096 4.9822 4.9822 5.2313 5.2313 6.4695 6.4695 7.6288 7.6288 8.9916 8.9916 9.2576 9.2576 9.9276 9.9276 10.1342 10.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2311 0.4346 ( 3656 PWs) bands (ev): -27.5728 -27.5728 -27.5441 -27.5441 -10.4821 -10.4821 -10.3800 -10.3800 -9.4089 -9.4089 -9.3126 -9.3126 -9.2712 -9.2712 -9.1943 -9.1943 -1.0103 -1.0103 2.0489 2.0489 4.6493 4.6493 5.5483 5.5483 6.4021 6.4021 7.3124 7.3124 8.0967 8.0967 9.1019 9.1019 10.2604 10.2604 10.6544 10.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2311 0.6519 ( 3663 PWs) bands (ev): -27.5599 -27.5599 -27.5496 -27.5496 -10.4649 -10.4649 -10.4289 -10.4289 -9.3889 -9.3889 -9.3442 -9.3442 -9.2847 -9.2847 -9.2441 -9.2441 -0.1856 -0.1856 0.8928 0.8928 5.1131 5.1131 5.8868 5.8868 6.1251 6.1251 6.7186 6.7186 7.8428 7.8428 8.3724 8.3724 10.6286 10.6286 10.8069 10.8069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4622-0.0000 ( 3647 PWs) bands (ev): -27.5818 -27.5818 -27.5471 -27.5471 -10.4754 -10.4754 -10.3631 -10.3631 -9.4175 -9.4175 -9.3052 -9.3052 -9.2282 -9.2282 -9.1165 -9.1165 -1.4664 -1.4664 2.9585 2.9585 4.4539 4.4539 5.9117 5.9117 6.3976 6.3976 7.1182 7.1182 8.6083 8.6083 9.6118 9.6118 9.8511 9.8511 10.6007 10.6008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4622 0.2173 ( 3658 PWs) bands (ev): -27.5780 -27.5780 -27.5468 -27.5468 -10.4754 -10.4754 -10.3744 -10.3744 -9.4165 -9.4165 -9.3068 -9.3068 -9.2500 -9.2500 -9.1406 -9.1406 -1.3137 -1.3137 2.7887 2.7887 4.5867 4.5867 5.2778 5.2778 6.4610 6.4610 7.1189 7.1189 9.0427 9.0427 9.5822 9.5822 9.8105 9.8105 10.4737 10.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4622 0.4346 ( 3655 PWs) bands (ev): -27.5687 -27.5687 -27.5470 -27.5470 -10.4748 -10.4748 -10.4053 -10.4053 -9.4163 -9.4163 -9.3139 -9.3139 -9.2908 -9.2908 -9.1891 -9.1891 -0.8595 -0.8595 2.0018 2.0018 4.7389 4.7389 5.3089 5.3089 6.2889 6.2889 7.1049 7.1049 8.2288 8.2288 9.1572 9.1572 10.7630 10.7630 10.9630 10.9630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4622 0.6519 ( 3658 PWs) bands (ev): -27.5580 -27.5580 -27.5503 -27.5503 -10.4672 -10.4672 -10.4424 -10.4424 -9.4067 -9.4067 -9.3679 -9.3679 -9.2706 -9.2706 -9.2333 -9.2333 -0.1159 -0.1159 0.8820 0.8820 5.1280 5.1280 5.7267 5.7267 5.9931 5.9931 6.7138 6.7138 8.1307 8.1307 8.5914 8.5914 10.6781 10.6781 11.1485 11.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6932 0.0000 ( 3654 PWs) bands (ev): -27.5778 -27.5778 -27.5505 -27.5505 -10.4632 -10.4632 -10.3873 -10.3873 -9.4061 -9.4061 -9.3250 -9.3250 -9.2256 -9.2256 -9.1265 -9.1265 -1.3488 -1.3488 3.0501 3.0501 4.3744 4.3744 5.8379 5.8379 6.0498 6.0498 7.1077 7.1077 8.8419 8.8419 9.4160 9.4160 9.6442 9.6442 11.1526 11.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6932 0.2173 ( 3644 PWs) bands (ev): -27.5744 -27.5744 -27.5498 -27.5498 -10.4647 -10.4647 -10.3960 -10.3960 -9.4119 -9.4119 -9.3194 -9.3194 -9.2499 -9.2499 -9.1472 -9.1472 -1.2073 -1.2073 2.8221 2.8221 4.4969 4.4969 5.3455 5.3455 6.1875 6.1875 7.0375 7.0375 9.0052 9.0052 9.3719 9.3719 9.9620 9.9620 10.9263 10.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6932 0.4346 ( 3654 PWs) bands (ev): -27.5661 -27.5661 -27.5490 -27.5490 -10.4685 -10.4685 -10.4205 -10.4205 -9.4217 -9.4217 -9.3238 -9.3238 -9.2861 -9.2861 -9.1898 -9.1898 -0.7828 -0.7828 1.9753 1.9753 4.7682 4.7682 5.3024 5.3024 6.1570 6.1570 7.0277 7.0277 8.2136 8.2136 9.1239 9.1239 10.8419 10.8419 11.1200 11.1200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6932 0.6519 ( 3672 PWs) bands (ev): -27.5569 -27.5569 -27.5508 -27.5508 -10.4673 -10.4673 -10.4501 -10.4501 -9.4148 -9.4148 -9.3784 -9.3784 -9.2638 -9.2638 -9.2300 -9.2300 -0.0790 -0.0790 0.8781 0.8781 5.1326 5.1326 5.6507 5.6507 5.9395 5.9395 6.6978 6.6978 8.2011 8.2011 8.6698 8.6698 11.2858 11.2858 11.4091 11.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1601-0.0000 ( 3656 PWs) bands (ev): -27.5880 -27.5880 -27.5421 -27.5421 -10.4917 -10.4917 -10.3241 -10.3241 -9.4364 -9.4364 -9.2804 -9.2804 -9.2144 -9.2144 -9.1013 -9.1013 -1.7020 -1.7020 2.7903 2.7903 4.8855 4.8855 6.0563 6.0563 6.4514 6.4514 7.4517 7.4517 8.4163 8.4163 9.2659 9.2659 10.4366 10.4366 10.7384 10.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1601 0.2173 ( 3657 PWs) bands (ev): -27.5837 -27.5837 -27.5423 -27.5423 -10.4893 -10.4893 -10.3393 -10.3393 -9.4273 -9.4273 -9.2941 -9.2941 -9.2283 -9.2283 -9.1329 -9.1329 -1.5260 -1.5260 2.7096 2.7096 4.9822 4.9822 5.2313 5.2313 6.4695 6.4695 7.6288 7.6288 8.9916 8.9916 9.2576 9.2576 9.9276 9.9276 10.1342 10.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1601 0.4346 ( 3656 PWs) bands (ev): -27.5728 -27.5728 -27.5441 -27.5441 -10.4821 -10.4821 -10.3800 -10.3800 -9.4089 -9.4089 -9.3126 -9.3126 -9.2712 -9.2712 -9.1943 -9.1943 -1.0103 -1.0103 2.0489 2.0489 4.6493 4.6493 5.5483 5.5483 6.4021 6.4021 7.3124 7.3124 8.0967 8.0967 9.1019 9.1019 10.2604 10.2604 10.6544 10.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1601 0.6519 ( 3663 PWs) bands (ev): -27.5599 -27.5599 -27.5496 -27.5496 -10.4649 -10.4649 -10.4289 -10.4289 -9.3889 -9.3889 -9.3442 -9.3442 -9.2847 -9.2847 -9.2441 -9.2441 -0.1856 -0.1856 0.8928 0.8928 5.1131 5.1131 5.8868 5.8868 6.1251 6.1251 6.7186 6.7186 7.8428 7.8428 8.3724 8.3724 10.6286 10.6286 10.8069 10.8069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3911-0.0000 ( 3641 PWs) bands (ev): -27.5839 -27.5839 -27.5450 -27.5450 -10.4830 -10.4830 -10.3543 -10.3543 -9.4248 -9.4248 -9.3022 -9.3022 -9.2318 -9.2318 -9.1069 -9.1069 -1.4906 -1.4906 3.0910 3.0910 4.2209 4.2209 5.9258 5.9258 6.7562 6.7562 6.7897 6.7897 8.5685 8.5685 9.9407 9.9407 10.3086 10.3086 10.5291 10.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3911 0.2173 ( 3655 PWs) bands (ev): -27.5800 -27.5800 -27.5449 -27.5449 -10.4818 -10.4818 -10.3663 -10.3663 -9.4199 -9.4199 -9.3093 -9.3093 -9.2484 -9.2484 -9.1358 -9.1358 -1.3376 -1.3376 2.8602 2.8602 4.4418 4.4418 5.2881 5.2881 6.6898 6.6898 6.9371 6.9371 9.0771 9.0771 9.6880 9.6880 9.8424 9.8424 10.5999 10.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3911 0.4346 ( 3666 PWs) bands (ev): -27.5700 -27.5700 -27.5457 -27.5457 -10.4781 -10.4781 -10.3989 -10.3989 -9.4122 -9.4122 -9.3194 -9.3194 -9.2856 -9.2856 -9.1946 -9.1946 -0.8825 -0.8825 1.9999 1.9999 4.9679 4.9679 5.0427 5.0427 6.4067 6.4067 7.0809 7.0809 8.3051 8.3051 9.0743 9.0743 10.5452 10.5452 11.3445 11.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3911 0.6519 ( 3658 PWs) bands (ev): -27.5585 -27.5585 -27.5498 -27.5498 -10.4669 -10.4669 -10.4385 -10.4385 -9.4065 -9.4065 -9.3374 -9.3374 -9.3009 -9.3009 -9.2375 -9.2375 -0.1376 -0.1376 0.8639 0.8639 5.2697 5.2697 5.7486 5.7486 5.9701 5.9701 6.6747 6.6747 8.1858 8.1858 8.5914 8.5914 10.3051 10.3051 10.8408 10.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6222-0.0000 ( 3631 PWs) bands (ev): -27.5778 -27.5778 -27.5505 -27.5505 -10.4641 -10.4641 -10.3864 -10.3864 -9.4042 -9.4042 -9.3270 -9.3270 -9.2267 -9.2267 -9.1253 -9.1253 -1.3497 -1.3497 3.1162 3.1162 4.1990 4.1990 5.8371 5.8371 6.3496 6.3496 6.9156 6.9156 8.8672 8.8672 9.5989 9.5989 9.7189 9.7189 10.4463 10.4463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6222 0.2173 ( 3640 PWs) bands (ev): -27.5744 -27.5744 -27.5498 -27.5498 -10.4653 -10.4653 -10.3954 -10.3954 -9.4102 -9.4102 -9.3236 -9.3236 -9.2468 -9.2468 -9.1478 -9.1478 -1.2082 -1.2082 2.8575 2.8575 4.3893 4.3893 5.2959 5.2959 6.4939 6.4939 6.8997 6.8997 8.9147 8.9147 9.5063 9.5063 9.9715 9.9715 10.5900 10.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6222 0.4346 ( 3662 PWs) bands (ev): -27.5661 -27.5661 -27.5490 -27.5490 -10.4686 -10.4686 -10.4205 -10.4205 -9.4226 -9.4226 -9.3245 -9.3245 -9.2831 -9.2831 -9.1912 -9.1912 -0.7835 -0.7835 1.9826 1.9826 4.8410 4.8410 5.0854 5.0854 6.3350 6.3350 7.0367 7.0367 8.3393 8.3393 8.9570 8.9570 10.6515 10.6515 11.1253 11.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6222 0.6519 ( 3667 PWs) bands (ev): -27.5569 -27.5569 -27.5508 -27.5508 -10.4675 -10.4675 -10.4499 -10.4499 -9.4275 -9.4275 -9.3524 -9.3524 -9.2883 -9.2883 -9.2189 -9.2189 -0.0792 -0.0792 0.8794 0.8794 5.1609 5.1609 5.4943 5.4943 6.0596 6.0596 6.6848 6.6848 8.3745 8.3745 8.6980 8.6980 10.7749 10.7749 11.2891 11.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5332 0.0000 ( 3637 PWs) bands (ev): -27.5764 -27.5764 -27.5526 -27.5526 -10.4564 -10.4564 -10.3845 -10.3845 -9.3979 -9.3979 -9.3167 -9.3167 -9.2193 -9.2193 -9.1368 -9.1368 -1.4187 -1.4187 2.8192 2.8192 4.6507 4.6507 5.8825 5.8825 6.4044 6.4044 7.3051 7.3051 8.5075 8.5075 9.0801 9.0801 9.8789 9.8789 10.4969 10.4969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5332 0.2173 ( 3635 PWs) bands (ev): -27.5731 -27.5731 -27.5517 -27.5517 -10.4589 -10.4589 -10.3942 -10.3942 -9.4066 -9.4066 -9.3124 -9.3124 -9.2431 -9.2431 -9.1532 -9.1532 -1.2664 -1.2664 2.7034 2.7034 4.7591 4.7591 5.1547 5.1547 6.4926 6.4926 7.2631 7.2631 8.8070 8.8070 9.3888 9.3888 9.8053 9.8053 10.5276 10.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5332 0.4346 ( 3657 PWs) bands (ev): -27.5653 -27.5653 -27.5504 -27.5504 -10.4653 -10.4653 -10.4207 -10.4207 -9.4232 -9.4232 -9.3241 -9.3241 -9.2748 -9.2748 -9.1845 -9.1845 -0.8133 -0.8133 2.0147 2.0147 4.5949 4.5949 5.3009 5.3009 6.3172 6.3172 7.1758 7.1758 8.2501 8.2501 9.2114 9.2114 10.2992 10.2992 11.1337 11.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5332 0.6519 ( 3670 PWs) bands (ev): -27.5568 -27.5568 -27.5515 -27.5515 -10.4669 -10.4669 -10.4510 -10.4510 -9.4279 -9.4279 -9.3703 -9.3703 -9.2642 -9.2642 -9.2087 -9.2087 -0.0717 -0.0717 0.9212 0.9212 4.9235 4.9235 5.4390 5.4390 6.1988 6.1988 6.7638 6.7638 8.2971 8.2971 8.7463 8.7463 10.6173 10.6173 11.0291 11.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3021 0.0000 ( 3648 PWs) bands (ev): -27.5821 -27.5821 -27.5481 -27.5481 -10.4707 -10.4707 -10.3481 -10.3481 -9.4107 -9.4107 -9.2869 -9.2869 -9.2134 -9.2134 -9.1283 -9.1283 -1.6211 -1.6211 2.5727 2.5727 5.2105 5.2105 6.0207 6.0207 6.5067 6.5067 7.5503 7.5503 8.5055 8.5055 8.8560 8.8560 10.3315 10.3315 10.3725 10.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3021 0.2173 ( 3666 PWs) bands (ev): -27.5783 -27.5783 -27.5477 -27.5477 -10.4717 -10.4717 -10.3617 -10.3617 -9.4111 -9.4111 -9.2903 -9.2903 -9.2388 -9.2388 -9.1456 -9.1456 -1.4489 -1.4489 2.5693 2.5693 4.9163 4.9163 5.4315 5.4315 6.5802 6.5802 7.7161 7.7161 8.7453 8.7453 9.4636 9.4636 9.5719 9.5719 10.1011 10.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3021 0.4346 ( 3655 PWs) bands (ev): -27.5690 -27.5690 -27.5478 -27.5478 -10.4733 -10.4733 -10.3981 -10.3981 -9.4162 -9.4162 -9.3075 -9.3075 -9.2794 -9.2794 -9.1784 -9.1784 -0.9422 -0.9422 2.0675 2.0675 4.3394 4.3394 5.7378 5.7378 6.4141 6.4141 7.4040 7.4040 8.1126 8.1126 9.3462 9.3462 9.8956 9.8956 10.7276 10.7276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3021 0.6519 ( 3652 PWs) bands (ev): -27.5585 -27.5585 -27.5509 -27.5509 -10.4668 -10.4668 -10.4403 -10.4403 -9.4125 -9.4125 -9.3703 -9.3703 -9.2546 -9.2546 -9.2120 -9.2120 -0.1271 -0.1271 0.9434 0.9434 4.8134 4.8134 5.6279 5.6279 6.2888 6.2888 6.8119 6.8119 8.1049 8.1049 8.6310 8.6310 10.6293 10.6293 10.8113 10.8113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0710-0.0000 ( 3651 PWs) bands (ev): -27.5873 -27.5873 -27.5434 -27.5434 -10.4861 -10.4861 -10.3206 -10.3206 -9.4294 -9.4294 -9.2749 -9.2749 -9.2022 -9.2022 -9.1121 -9.1121 -1.7638 -1.7638 2.5678 2.5678 5.7557 5.7557 5.9537 5.9537 6.1054 6.1054 7.5779 7.5779 8.6186 8.6186 9.0506 9.0506 10.2805 10.2805 10.8052 10.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0710 0.2173 ( 3662 PWs) bands (ev): -27.5831 -27.5831 -27.5435 -27.5435 -10.4849 -10.4849 -10.3367 -10.3367 -9.4227 -9.4227 -9.2864 -9.2864 -9.2212 -9.2212 -9.1381 -9.1381 -1.5792 -1.5792 2.5742 2.5742 4.9815 4.9815 5.8083 5.8083 6.2084 6.2084 8.3139 8.3139 8.4604 8.4604 8.9832 8.9832 9.6467 9.6467 10.7383 10.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0710 0.4346 ( 3666 PWs) bands (ev): -27.5724 -27.5724 -27.5450 -27.5450 -10.4802 -10.4802 -10.3794 -10.3794 -9.4121 -9.4121 -9.2947 -9.2947 -9.2810 -9.2810 -9.1834 -9.1834 -1.0402 -1.0402 2.0839 2.0839 4.3686 4.3686 5.9706 5.9706 6.4100 6.4100 7.5280 7.5280 7.9590 7.9590 9.0811 9.0811 9.7854 9.7854 10.3965 10.3965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2466 0.2466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0710 0.6519 ( 3665 PWs) bands (ev): -27.5599 -27.5599 -27.5501 -27.5501 -10.4652 -10.4652 -10.4298 -10.4298 -9.3974 -9.3974 -9.3535 -9.3535 -9.2680 -9.2680 -9.2262 -9.2262 -0.1826 -0.1826 0.9305 0.9305 4.9015 4.9015 5.8428 5.8428 6.2739 6.2739 6.7772 6.7772 7.8388 7.8388 8.4255 8.4255 10.4754 10.4754 10.8737 10.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.3201-0.0000 ( 3647 PWs) bands (ev): -27.5818 -27.5818 -27.5471 -27.5471 -10.4754 -10.4754 -10.3631 -10.3631 -9.4175 -9.4175 -9.3052 -9.3052 -9.2282 -9.2282 -9.1165 -9.1165 -1.4664 -1.4664 2.9585 2.9585 4.4539 4.4539 5.9117 5.9117 6.3976 6.3976 7.1182 7.1182 8.6083 8.6083 9.6118 9.6118 9.8511 9.8511 10.6007 10.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3201 0.2173 ( 3658 PWs) bands (ev): -27.5780 -27.5780 -27.5468 -27.5468 -10.4754 -10.4754 -10.3744 -10.3744 -9.4165 -9.4165 -9.3068 -9.3068 -9.2500 -9.2500 -9.1406 -9.1406 -1.3137 -1.3137 2.7887 2.7887 4.5867 4.5867 5.2778 5.2778 6.4610 6.4610 7.1189 7.1189 9.0427 9.0427 9.5822 9.5822 9.8105 9.8105 10.4737 10.4737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3201 0.4346 ( 3655 PWs) bands (ev): -27.5687 -27.5687 -27.5470 -27.5470 -10.4748 -10.4748 -10.4053 -10.4053 -9.4163 -9.4163 -9.3139 -9.3139 -9.2908 -9.2908 -9.1891 -9.1891 -0.8595 -0.8595 2.0018 2.0018 4.7389 4.7389 5.3089 5.3089 6.2889 6.2889 7.1049 7.1049 8.2288 8.2288 9.1572 9.1572 10.7630 10.7630 10.9630 10.9630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3201 0.6519 ( 3658 PWs) bands (ev): -27.5580 -27.5580 -27.5503 -27.5503 -10.4672 -10.4672 -10.4424 -10.4424 -9.4067 -9.4067 -9.3679 -9.3679 -9.2706 -9.2706 -9.2333 -9.2333 -0.1159 -0.1159 0.8820 0.8820 5.1280 5.1280 5.7267 5.7267 5.9931 5.9931 6.7138 6.7138 8.1307 8.1307 8.5914 8.5914 10.6781 10.6781 11.1485 11.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5512-0.0000 ( 3631 PWs) bands (ev): -27.5778 -27.5778 -27.5505 -27.5505 -10.4641 -10.4641 -10.3864 -10.3864 -9.4042 -9.4042 -9.3270 -9.3270 -9.2267 -9.2267 -9.1253 -9.1253 -1.3497 -1.3497 3.1162 3.1162 4.1990 4.1990 5.8371 5.8371 6.3496 6.3496 6.9156 6.9156 8.8672 8.8672 9.5989 9.5989 9.7189 9.7189 10.4463 10.4463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5512 0.2173 ( 3640 PWs) bands (ev): -27.5744 -27.5744 -27.5498 -27.5498 -10.4653 -10.4653 -10.3954 -10.3954 -9.4102 -9.4102 -9.3236 -9.3236 -9.2468 -9.2468 -9.1478 -9.1478 -1.2082 -1.2082 2.8575 2.8575 4.3893 4.3893 5.2959 5.2959 6.4939 6.4939 6.8997 6.8997 8.9147 8.9147 9.5063 9.5063 9.9715 9.9715 10.5900 10.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5512 0.4346 ( 3662 PWs) bands (ev): -27.5661 -27.5661 -27.5490 -27.5490 -10.4686 -10.4686 -10.4205 -10.4205 -9.4226 -9.4226 -9.3245 -9.3245 -9.2831 -9.2831 -9.1912 -9.1912 -0.7835 -0.7835 1.9826 1.9826 4.8410 4.8410 5.0854 5.0854 6.3350 6.3350 7.0367 7.0367 8.3393 8.3393 8.9570 8.9570 10.6515 10.6515 11.1253 11.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5512 0.6519 ( 3667 PWs) bands (ev): -27.5569 -27.5569 -27.5508 -27.5508 -10.4675 -10.4675 -10.4499 -10.4499 -9.4275 -9.4275 -9.3524 -9.3524 -9.2883 -9.2883 -9.2189 -9.2189 -0.0792 -0.0792 0.8794 0.8794 5.1609 5.1609 5.4943 5.4943 6.0596 6.0596 6.6848 6.6848 8.3745 8.3745 8.6980 8.6980 10.7749 10.7749 11.2892 11.2892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7823-0.0000 ( 3630 PWs) bands (ev): -27.5724 -27.5724 -27.5566 -27.5566 -10.4415 -10.4415 -10.4005 -10.4005 -9.3827 -9.3827 -9.3280 -9.3280 -9.2139 -9.2139 -9.1478 -9.1478 -1.3954 -1.3954 2.7873 2.7873 4.6143 4.6143 5.8675 5.8675 6.7872 6.7872 7.1252 7.1252 8.4602 8.4602 8.8928 8.8928 9.9658 9.9658 10.2805 10.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7823 0.2173 ( 3644 PWs) bands (ev): -27.5695 -27.5695 -27.5553 -27.5553 -10.4454 -10.4454 -10.4094 -10.4094 -9.3993 -9.3993 -9.3205 -9.3205 -9.2343 -9.2343 -9.1618 -9.1618 -1.2432 -1.2432 2.6836 2.6836 4.7789 4.7789 5.0574 5.0574 6.7367 6.7367 7.2482 7.2482 8.5908 8.5908 9.3907 9.3907 10.0050 10.0050 10.0965 10.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7823 0.4346 ( 3665 PWs) bands (ev): -27.5628 -27.5628 -27.5529 -27.5529 -10.4564 -10.4564 -10.4326 -10.4326 -9.4264 -9.4264 -9.3312 -9.3312 -9.2623 -9.2623 -9.1850 -9.1850 -0.7902 -0.7902 2.0262 2.0262 4.5560 4.5560 5.1722 5.1722 6.4352 6.4352 7.2258 7.2258 8.4139 8.4139 9.0453 9.0453 10.1024 10.1024 11.2111 11.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7823 0.6519 ( 3672 PWs) bands (ev): -27.5559 -27.5559 -27.5524 -27.5524 -10.4654 -10.4654 -10.4566 -10.4566 -9.4406 -9.4406 -9.3638 -9.3638 -9.2675 -9.2675 -9.1954 -9.1954 -0.0490 -0.0490 0.9424 0.9424 4.8363 4.8363 5.2903 5.2903 6.2855 6.2855 6.7798 6.7798 8.6251 8.6251 8.8361 8.8361 10.1811 10.1811 10.7102 10.7102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.0000 ( 3650 PWs) bands (ev): -27.5722 -27.5722 -27.5580 -27.5580 -10.4347 -10.4347 -10.3870 -10.3870 -9.3700 -9.3700 -9.3102 -9.3102 -9.2050 -9.2050 -9.1609 -9.1609 -1.5378 -1.5378 2.4030 2.4030 5.3763 5.3763 5.9852 5.9852 6.7635 6.7635 7.7936 7.7936 8.2980 8.2980 8.4623 8.4623 10.1142 10.1142 10.4806 10.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.2173 ( 3656 PWs) bands (ev): -27.5694 -27.5694 -27.5566 -27.5566 -10.4406 -10.4406 -10.3976 -10.3976 -9.3886 -9.3886 -9.3042 -9.3042 -9.2321 -9.2321 -9.1641 -9.1641 -1.3693 -1.3693 2.4479 2.4479 4.8857 4.8857 5.4958 5.4958 6.7688 6.7688 7.9570 7.9570 8.3562 8.3562 9.4009 9.4009 9.7411 9.7411 10.1090 10.1090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2753 0.2753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.4346 ( 3669 PWs) bands (ev): -27.5628 -27.5628 -27.5540 -27.5540 -10.4553 -10.4553 -10.4255 -10.4255 -9.4190 -9.4190 -9.3342 -9.3342 -9.2469 -9.2469 -9.1759 -9.1759 -0.8714 -0.8714 2.0875 2.0875 4.1184 4.1184 5.7307 5.7307 6.4729 6.4729 7.5323 7.5323 8.2971 8.2971 9.5968 9.5968 9.6350 9.6350 10.5776 10.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.6519 ( 3666 PWs) bands (ev): -27.5563 -27.5563 -27.5531 -27.5531 -10.4655 -10.4655 -10.4548 -10.4548 -9.4321 -9.4321 -9.3844 -9.3844 -9.2327 -9.2327 -9.1879 -9.1879 -0.0655 -0.0655 0.9978 0.9978 4.5579 4.5579 5.3745 5.3745 6.4187 6.4187 6.9059 6.9059 8.6686 8.6686 9.1638 9.1638 9.6774 9.6774 10.1096 10.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1420-0.0000 ( 3658 PWs) bands (ev): -27.5782 -27.5782 -27.5526 -27.5526 -10.4528 -10.4528 -10.3575 -10.3575 -9.3866 -9.3866 -9.2887 -9.2887 -9.2035 -9.2035 -9.1504 -9.1504 -1.6482 -1.6482 2.3242 2.3242 5.8284 5.8284 6.0646 6.0646 6.5322 6.5322 7.5777 7.5777 8.2118 8.2118 9.3510 9.3510 9.8831 9.8831 10.6034 10.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1420 0.2173 ( 3649 PWs) bands (ev): -27.5749 -27.5749 -27.5518 -27.5518 -10.4567 -10.4567 -10.3710 -10.3710 -9.3952 -9.3952 -9.2881 -9.2881 -9.2349 -9.2349 -9.1551 -9.1551 -1.4704 -1.4704 2.4005 2.4005 4.8569 4.8569 5.8940 5.8940 6.6925 6.6925 8.0135 8.0135 8.6799 8.6799 9.1346 9.1346 9.4261 9.4261 10.1993 10.1993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1420 0.4346 ( 3661 PWs) bands (ev): -27.5667 -27.5667 -27.5507 -27.5507 -10.4656 -10.4656 -10.4066 -10.4066 -9.4150 -9.4150 -9.3231 -9.3231 -9.2546 -9.2546 -9.1711 -9.1711 -0.9476 -0.9476 2.1095 2.1095 4.0355 4.0355 6.0848 6.0848 6.4773 6.4773 7.6917 7.6917 8.1438 8.1438 9.0561 9.0561 10.0641 10.0641 10.3139 10.3139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1420 0.6519 ( 3667 PWs) bands (ev): -27.5578 -27.5578 -27.5521 -27.5521 -10.4670 -10.4670 -10.4461 -10.4461 -9.4186 -9.4186 -9.3862 -9.3862 -9.2269 -9.2269 -9.1959 -9.1959 -0.1068 -0.1068 0.9957 0.9957 4.5597 4.5597 5.5560 5.5560 6.4112 6.4112 6.9252 6.9252 8.3772 8.3772 8.8539 8.8539 10.3176 10.3176 10.4950 10.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-0.0000 ( 3648 PWs) bands (ev): -27.5821 -27.5821 -27.5481 -27.5481 -10.4707 -10.4707 -10.3481 -10.3481 -9.4107 -9.4107 -9.2869 -9.2869 -9.2134 -9.2134 -9.1283 -9.1283 -1.6211 -1.6211 2.5727 2.5727 5.2105 5.2105 6.0207 6.0207 6.5067 6.5067 7.5503 7.5503 8.5055 8.5055 8.8560 8.8560 10.3315 10.3315 10.3725 10.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890 0.2173 ( 3666 PWs) bands (ev): -27.5783 -27.5783 -27.5477 -27.5477 -10.4717 -10.4717 -10.3617 -10.3617 -9.4111 -9.4111 -9.2903 -9.2903 -9.2388 -9.2388 -9.1456 -9.1456 -1.4489 -1.4489 2.5693 2.5693 4.9163 4.9163 5.4315 5.4315 6.5802 6.5802 7.7161 7.7161 8.7453 8.7453 9.4637 9.4637 9.5719 9.5719 10.1011 10.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890 0.4346 ( 3655 PWs) bands (ev): -27.5690 -27.5690 -27.5478 -27.5478 -10.4733 -10.4733 -10.3981 -10.3981 -9.4162 -9.4162 -9.3075 -9.3075 -9.2794 -9.2794 -9.1784 -9.1784 -0.9422 -0.9422 2.0675 2.0675 4.3394 4.3394 5.7378 5.7378 6.4141 6.4141 7.4040 7.4040 8.1126 8.1126 9.3462 9.3462 9.8956 9.8956 10.7276 10.7276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890 0.6519 ( 3652 PWs) bands (ev): -27.5585 -27.5585 -27.5509 -27.5509 -10.4668 -10.4668 -10.4403 -10.4403 -9.4125 -9.4125 -9.3703 -9.3703 -9.2546 -9.2546 -9.2120 -9.2120 -0.1271 -0.1271 0.9434 0.9434 4.8134 4.8134 5.6279 5.6279 6.2888 6.2888 6.8119 6.8119 8.1049 8.1049 8.6310 8.6310 10.6293 10.6293 10.8113 10.8113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4802 0.0000 ( 3654 PWs) bands (ev): -27.5778 -27.5778 -27.5505 -27.5505 -10.4632 -10.4632 -10.3873 -10.3873 -9.4061 -9.4061 -9.3250 -9.3250 -9.2256 -9.2256 -9.1265 -9.1265 -1.3488 -1.3488 3.0501 3.0501 4.3744 4.3744 5.8379 5.8379 6.0498 6.0498 7.1077 7.1077 8.8419 8.8419 9.4160 9.4160 9.6442 9.6442 11.1526 11.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4802 0.2173 ( 3644 PWs) bands (ev): -27.5744 -27.5744 -27.5498 -27.5498 -10.4647 -10.4647 -10.3960 -10.3960 -9.4119 -9.4119 -9.3194 -9.3194 -9.2499 -9.2499 -9.1472 -9.1472 -1.2073 -1.2073 2.8221 2.8221 4.4969 4.4969 5.3455 5.3455 6.1875 6.1875 7.0375 7.0375 9.0052 9.0052 9.3719 9.3719 9.9620 9.9620 10.9263 10.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4802 0.4346 ( 3654 PWs) bands (ev): -27.5661 -27.5661 -27.5490 -27.5490 -10.4685 -10.4685 -10.4205 -10.4205 -9.4217 -9.4217 -9.3238 -9.3238 -9.2861 -9.2861 -9.1898 -9.1898 -0.7828 -0.7828 1.9753 1.9753 4.7682 4.7682 5.3024 5.3024 6.1570 6.1570 7.0277 7.0277 8.2136 8.2136 9.1239 9.1239 10.8419 10.8419 11.1200 11.1200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4802 0.6519 ( 3672 PWs) bands (ev): -27.5569 -27.5569 -27.5508 -27.5508 -10.4673 -10.4673 -10.4501 -10.4501 -9.4148 -9.4148 -9.3784 -9.3784 -9.2638 -9.2638 -9.2300 -9.2300 -0.0790 -0.0790 0.8781 0.8781 5.1326 5.1326 5.6507 5.6507 5.9395 5.9395 6.6978 6.6978 8.2011 8.2011 8.6698 8.6698 11.2858 11.2858 11.4091 11.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2491 0.0000 ( 3637 PWs) bands (ev): -27.5764 -27.5764 -27.5526 -27.5526 -10.4564 -10.4564 -10.3845 -10.3845 -9.3979 -9.3979 -9.3167 -9.3167 -9.2193 -9.2193 -9.1368 -9.1368 -1.4187 -1.4187 2.8192 2.8192 4.6507 4.6507 5.8825 5.8825 6.4044 6.4044 7.3051 7.3051 8.5075 8.5075 9.0801 9.0801 9.8789 9.8789 10.4969 10.4969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2491 0.2173 ( 3635 PWs) bands (ev): -27.5731 -27.5731 -27.5517 -27.5517 -10.4589 -10.4589 -10.3942 -10.3942 -9.4066 -9.4066 -9.3124 -9.3124 -9.2431 -9.2431 -9.1532 -9.1532 -1.2664 -1.2664 2.7034 2.7034 4.7591 4.7591 5.1547 5.1547 6.4926 6.4926 7.2631 7.2631 8.8070 8.8070 9.3888 9.3888 9.8053 9.8053 10.5276 10.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2491 0.4346 ( 3657 PWs) bands (ev): -27.5653 -27.5653 -27.5504 -27.5504 -10.4653 -10.4653 -10.4207 -10.4207 -9.4232 -9.4232 -9.3241 -9.3241 -9.2748 -9.2748 -9.1845 -9.1845 -0.8133 -0.8133 2.0147 2.0147 4.5949 4.5949 5.3009 5.3009 6.3172 6.3172 7.1758 7.1758 8.2501 8.2501 9.2114 9.2114 10.2992 10.2992 11.1336 11.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2491 0.6519 ( 3670 PWs) bands (ev): -27.5568 -27.5568 -27.5515 -27.5515 -10.4669 -10.4669 -10.4510 -10.4510 -9.4279 -9.4279 -9.3703 -9.3703 -9.2642 -9.2642 -9.2087 -9.2087 -0.0717 -0.0717 0.9212 0.9212 4.9235 4.9235 5.4390 5.4390 6.1988 6.1988 6.7638 6.7638 8.2971 8.2971 8.7463 8.7463 10.6173 10.6173 11.0291 11.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0180 0.0000 ( 3650 PWs) bands (ev): -27.5722 -27.5722 -27.5580 -27.5580 -10.4347 -10.4347 -10.3870 -10.3870 -9.3700 -9.3700 -9.3102 -9.3102 -9.2050 -9.2050 -9.1609 -9.1609 -1.5378 -1.5378 2.4030 2.4030 5.3763 5.3763 5.9852 5.9852 6.7635 6.7635 7.7936 7.7936 8.2980 8.2980 8.4623 8.4623 10.1142 10.1142 10.4805 10.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0180 0.2173 ( 3656 PWs) bands (ev): -27.5694 -27.5694 -27.5566 -27.5566 -10.4406 -10.4406 -10.3976 -10.3976 -9.3886 -9.3886 -9.3042 -9.3042 -9.2321 -9.2321 -9.1641 -9.1641 -1.3693 -1.3693 2.4479 2.4479 4.8857 4.8857 5.4958 5.4958 6.7688 6.7688 7.9570 7.9570 8.3562 8.3562 9.4009 9.4009 9.7411 9.7411 10.1090 10.1090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2753 0.2753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0180 0.4346 ( 3669 PWs) bands (ev): -27.5628 -27.5628 -27.5540 -27.5540 -10.4553 -10.4553 -10.4255 -10.4255 -9.4190 -9.4190 -9.3342 -9.3342 -9.2469 -9.2469 -9.1759 -9.1759 -0.8714 -0.8714 2.0875 2.0875 4.1184 4.1184 5.7307 5.7307 6.4729 6.4729 7.5323 7.5323 8.2971 8.2971 9.5968 9.5968 9.6350 9.6350 10.5776 10.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0180 0.6519 ( 3666 PWs) bands (ev): -27.5563 -27.5563 -27.5531 -27.5531 -10.4655 -10.4655 -10.4548 -10.4548 -9.4321 -9.4321 -9.3844 -9.3844 -9.2327 -9.2327 -9.1879 -9.1879 -0.0655 -0.0655 0.9978 0.9978 4.5579 4.5579 5.3745 5.3745 6.4187 6.4187 6.9059 6.9059 8.6686 8.6686 9.1638 9.1638 9.6774 9.6774 10.1096 10.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1734 0.0000 ( 3664 PWs) bands (ev): -27.5676 -27.5676 -27.5632 -27.5632 -10.4064 -10.4064 -10.4056 -10.4056 -9.3342 -9.3342 -9.3282 -9.3282 -9.1963 -9.1963 -9.1756 -9.1756 -1.5880 -1.5880 2.2150 2.2150 5.8665 5.8665 6.0443 6.0443 6.8656 6.8656 7.7345 7.7345 7.7536 7.7536 9.8017 9.8017 9.9102 9.9102 9.9523 9.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.1734 0.2173 ( 3646 PWs) bands (ev): -27.5653 -27.5653 -27.5613 -27.5613 -10.4199 -10.4199 -10.4110 -10.4110 -9.3743 -9.3743 -9.3043 -9.3043 -9.2295 -9.2295 -9.1677 -9.1677 -1.4137 -1.4137 2.3162 2.3162 4.8263 4.8263 5.9396 5.9396 6.8447 6.8447 7.9157 7.9157 8.8571 8.8571 9.0611 9.0611 9.8250 9.8250 10.1120 10.1120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8875 0.8875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1734 0.4346 ( 3678 PWs) bands (ev): -27.5600 -27.5600 -27.5573 -27.5573 -10.4448 -10.4448 -10.4337 -10.4337 -9.4134 -9.4134 -9.3419 -9.3419 -9.2318 -9.2318 -9.1730 -9.1730 -0.8992 -0.8992 2.1210 2.1210 3.8994 3.8994 6.1470 6.1470 6.4167 6.4167 7.7927 7.7927 8.2255 8.2255 9.7013 9.7013 9.7539 9.7539 9.7934 9.7934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1734 0.6519 ( 3666 PWs) bands (ev): -27.5554 -27.5554 -27.5545 -27.5545 -10.4635 -10.4635 -10.4586 -10.4586 -9.4257 -9.4257 -9.3993 -9.3993 -9.2073 -9.2073 -9.1867 -9.1867 -0.0669 -0.0669 1.0304 1.0304 4.4060 4.4060 5.4132 5.4132 6.4879 6.4879 7.0097 7.0097 8.7584 8.7584 9.3037 9.3037 9.9251 9.9251 10.0204 10.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.9438 ev ! total energy = -163.39147531 Ry Harris-Foulkes estimate = -163.39147531 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -28.88774836 Ry hartree contribution = 23.59271925 Ry xc contribution = -49.06404017 Ry ewald contribution = -109.03234289 Ry smearing contrib. (-TS) = -0.00006314 Ry convergence has been achieved in 8 iterations Writing output data file SrSi.save init_run : 2.29s CPU 2.41s WALL ( 1 calls) electrons : 53.64s CPU 54.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.82s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 44.65s CPU 45.58s WALL ( 9 calls) sum_band : 8.35s CPU 8.46s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.61s CPU 0.63s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 1520 calls) cegterg : 41.71s CPU 42.40s WALL ( 720 calls) Called by sum_band: sum_band:bec : 2.86s CPU 2.90s WALL ( 720 calls) addusdens : 0.36s CPU 0.36s WALL ( 9 calls) Called by *egterg: h_psi : 26.75s CPU 27.14s WALL ( 3376 calls) s_psi : 1.84s CPU 1.80s WALL ( 3376 calls) g_psi : 0.08s CPU 0.06s WALL ( 2576 calls) cdiaghg : 11.45s CPU 11.71s WALL ( 3216 calls) cegterg:over : 0.96s CPU 1.00s WALL ( 2576 calls) cegterg:upda : 0.84s CPU 0.91s WALL ( 2576 calls) cegterg:last : 0.28s CPU 0.32s WALL ( 720 calls) cdiaghg:chol : 0.68s CPU 0.68s WALL ( 3216 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 3216 calls) cdiaghg:para : 0.67s CPU 0.71s WALL ( 6432 calls) Called by h_psi: h_psi:vloc : 22.78s CPU 23.06s WALL ( 3376 calls) h_psi:vnl : 3.90s CPU 4.02s WALL ( 3376 calls) add_vuspsi : 2.12s CPU 2.13s WALL ( 3376 calls) General routines calbec : 2.30s CPU 2.41s WALL ( 4096 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 24.85s CPU 25.20s WALL ( 347364 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 9.42s CPU 9.74s WALL ( 347709 calls) PWSCF : 1m 0.00s CPU 1m 3.84s WALL This run was terminated on: 21:15:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=