Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:14 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 46 36 11 1236 828 149 Max 47 37 12 1239 840 154 Sum 1689 1299 411 44555 30073 5425 bravais-lattice index = 14 lattice parameter (alat) = 11.5366 a.u. unit-cell volume = 668.8608 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 11.536643 celldm(2)= 1.000000 celldm(3)= 0.683382 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.770507 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.770507 0.637432 0.000000 ) a(3) = ( 0.000000 0.000000 0.683382 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.208768 -0.000000 ) b(2) = ( 0.000000 1.568795 -0.000000 ) b(3) = ( 0.000000 0.000000 1.463310 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 S 6.00 32.06500 S( 1.00) Sn 14.00 118.71000 Sn( 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 ) ( -0.3416911 ) 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 ) ( 0.3416911 ) 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 = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2438850), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4877700), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.7316550), wk = 0.0046296 k( 5) = ( 0.0000000 0.2614659 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2614659 0.2438850), wk = 0.0185185 k( 7) = ( 0.0000000 0.2614659 0.4877700), wk = 0.0185185 k( 8) = ( 0.0000000 0.2614659 -0.7316550), wk = 0.0092593 k( 9) = ( 0.0000000 0.5229318 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.5229318 0.2438850), wk = 0.0185185 k( 11) = ( 0.0000000 0.5229318 0.4877700), wk = 0.0185185 k( 12) = ( 0.0000000 0.5229318 -0.7316550), wk = 0.0092593 k( 13) = ( 0.0000000 -0.7843977 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.7843977 0.2438850), wk = 0.0092593 k( 15) = ( 0.0000000 -0.7843977 0.4877700), wk = 0.0092593 k( 16) = ( 0.0000000 -0.7843977 -0.7316550), wk = 0.0046296 k( 17) = ( 0.1666667 0.2014613 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.2014613 0.2438850), wk = 0.0185185 k( 19) = ( 0.1666667 0.2014613 0.4877700), wk = 0.0185185 k( 20) = ( 0.1666667 0.2014613 -0.7316550), wk = 0.0092593 k( 21) = ( 0.1666667 0.4629271 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.4629271 0.2438850), wk = 0.0185185 k( 23) = ( 0.1666667 0.4629271 0.4877700), wk = 0.0185185 k( 24) = ( 0.1666667 0.4629271 -0.7316550), wk = 0.0092593 k( 25) = ( 0.1666667 0.7243930 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.7243930 0.2438850), wk = 0.0185185 k( 27) = ( 0.1666667 0.7243930 0.4877700), wk = 0.0185185 k( 28) = ( 0.1666667 0.7243930 -0.7316550), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5829364 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5829364 0.2438850), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5829364 0.4877700), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5829364 -0.7316550), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3214705 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3214705 0.2438850), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3214705 0.4877700), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3214705 -0.7316550), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0600046 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0600046 0.2438850), wk = 0.0185185 k( 39) = ( 0.1666667 -0.0600046 0.4877700), wk = 0.0185185 k( 40) = ( 0.1666667 -0.0600046 -0.7316550), wk = 0.0092593 k( 41) = ( 0.3333333 0.4029225 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.4029225 0.2438850), wk = 0.0185185 k( 43) = ( 0.3333333 0.4029225 0.4877700), wk = 0.0185185 k( 44) = ( 0.3333333 0.4029225 -0.7316550), wk = 0.0092593 k( 45) = ( 0.3333333 0.6643884 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.6643884 0.2438850), wk = 0.0185185 k( 47) = ( 0.3333333 0.6643884 0.4877700), wk = 0.0185185 k( 48) = ( 0.3333333 0.6643884 -0.7316550), wk = 0.0092593 k( 49) = ( 0.3333333 0.9258543 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.9258543 0.2438850), wk = 0.0185185 k( 51) = ( 0.3333333 0.9258543 0.4877700), wk = 0.0185185 k( 52) = ( 0.3333333 0.9258543 -0.7316550), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3814752 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3814752 0.2438850), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3814752 0.4877700), wk = 0.0185185 k( 56) = ( 0.3333333 -0.3814752 -0.7316550), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1200093 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1200093 0.2438850), wk = 0.0185185 k( 59) = ( 0.3333333 -0.1200093 0.4877700), wk = 0.0185185 k( 60) = ( 0.3333333 -0.1200093 -0.7316550), wk = 0.0092593 k( 61) = ( 0.3333333 0.1414566 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.1414566 0.2438850), wk = 0.0185185 k( 63) = ( 0.3333333 0.1414566 0.4877700), wk = 0.0185185 k( 64) = ( 0.3333333 0.1414566 -0.7316550), wk = 0.0092593 k( 65) = ( -0.5000000 -0.6043838 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.6043838 0.2438850), wk = 0.0092593 k( 67) = ( -0.5000000 -0.6043838 0.4877700), wk = 0.0092593 k( 68) = ( -0.5000000 -0.6043838 -0.7316550), wk = 0.0046296 k( 69) = ( -0.5000000 -0.3429179 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.3429179 0.2438850), wk = 0.0185185 k( 71) = ( -0.5000000 -0.3429179 0.4877700), wk = 0.0185185 k( 72) = ( -0.5000000 -0.3429179 -0.7316550), wk = 0.0092593 k( 73) = ( -0.5000000 -0.0814520 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 -0.0814520 0.2438850), wk = 0.0185185 k( 75) = ( -0.5000000 -0.0814520 0.4877700), wk = 0.0185185 k( 76) = ( -0.5000000 -0.0814520 -0.7316550), wk = 0.0092593 k( 77) = ( -0.5000000 -1.3887814 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.3887814 0.2438850), wk = 0.0092593 k( 79) = ( -0.5000000 -1.3887814 0.4877700), wk = 0.0092593 k( 80) = ( -0.5000000 -1.3887814 -0.7316550), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0185185 k( 43) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0185185 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0185185 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 44555 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 30073 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 234, 48) NL pseudopotentials 0.24 Mb ( 117, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1239) G-vector shells 0.00 Mb ( 643) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 234, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.99775, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 39.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.16E-04, avg # of iterations = 1.8 total cpu time spent up to now is 18.5 secs total energy = -367.16930450 Ry Harris-Foulkes estimate = -367.32132168 Ry estimated scf accuracy < 0.20801860 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 2.2 total cpu time spent up to now is 25.9 secs total energy = -367.22692215 Ry Harris-Foulkes estimate = -367.28809982 Ry estimated scf accuracy < 0.11374808 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.9 secs total energy = -367.25143688 Ry Harris-Foulkes estimate = -367.25221795 Ry estimated scf accuracy < 0.00150203 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 3.7 total cpu time spent up to now is 42.4 secs total energy = -367.25190993 Ry Harris-Foulkes estimate = -367.25228058 Ry estimated scf accuracy < 0.00084005 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 49.2 secs total energy = -367.25208368 Ry Harris-Foulkes estimate = -367.25208930 Ry estimated scf accuracy < 0.00001571 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-08, avg # of iterations = 2.4 total cpu time spent up to now is 57.2 secs total energy = -367.25208861 Ry Harris-Foulkes estimate = -367.25208862 Ry estimated scf accuracy < 0.00000069 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 2.1 total cpu time spent up to now is 64.2 secs total energy = -367.25208876 Ry Harris-Foulkes estimate = -367.25208875 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.2 total cpu time spent up to now is 71.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -14.5954 -14.5954 -14.5650 -14.5650 -14.0677 -14.0677 -14.0503 -14.0503 -13.5020 -13.5020 -13.4887 -13.4887 -13.1298 -13.1298 -13.1004 -13.1004 -12.9926 -12.9926 -12.9835 -12.9835 -6.8920 -6.8920 -5.4796 -5.4796 1.0025 1.0025 1.8194 1.8194 1.9333 1.9333 3.9702 3.9702 4.2006 4.2006 4.9691 4.9691 5.5139 5.5139 5.9282 5.9282 11.0459 11.0459 11.9194 11.9194 12.0796 12.0796 13.2256 13.2256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2439 ( 3775 PWs) bands (ev): -14.5595 -14.5595 -14.5259 -14.5259 -14.0676 -14.0676 -14.0525 -14.0525 -13.4958 -13.4958 -13.4664 -13.4664 -13.1316 -13.1316 -13.1065 -13.1065 -12.9918 -12.9918 -12.9838 -12.9838 -6.8378 -6.8378 -5.5720 -5.5720 -0.0650 -0.0650 0.8222 0.8222 2.0833 2.0833 4.4174 4.4174 4.9963 4.9963 5.1619 5.1619 6.5318 6.5318 7.0414 7.0414 10.0218 10.0218 11.2109 11.2109 11.9285 11.9285 12.4450 12.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4878 ( 3752 PWs) bands (ev): -14.4836 -14.4836 -14.4564 -14.4564 -14.0664 -14.0664 -14.0576 -14.0576 -13.4615 -13.4615 -13.4309 -13.4309 -13.1341 -13.1341 -13.1201 -13.1201 -12.9896 -12.9896 -12.9849 -12.9849 -6.6518 -6.6518 -5.8698 -5.8698 -1.1506 -1.1506 -0.5769 -0.5769 2.8098 2.8098 4.9022 4.9022 4.9977 4.9977 5.5635 5.5635 8.3388 8.3388 9.2068 9.2068 9.8300 9.8300 10.1281 10.1281 10.6961 10.6961 11.4728 11.4728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7317 ( 3754 PWs) bands (ev): -14.4351 -14.4351 -14.4351 -14.4351 -14.0630 -14.0630 -14.0630 -14.0630 -13.4249 -13.4249 -13.4249 -13.4249 -13.1312 -13.1312 -13.1312 -13.1312 -12.9870 -12.9870 -12.9870 -12.9870 -6.3001 -6.3001 -6.3001 -6.3001 -1.3139 -1.3139 -1.3139 -1.3139 3.8804 3.8804 3.8804 3.8804 5.5890 5.5890 5.5890 5.5890 9.0803 9.0803 9.0803 9.0803 9.6455 9.6455 9.6455 9.6455 11.7993 11.7993 11.7993 11.7993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2615-0.0000 ( 3768 PWs) bands (ev): -14.5937 -14.5937 -14.5657 -14.5657 -14.0665 -14.0665 -14.0506 -14.0506 -13.5017 -13.5017 -13.4894 -13.4894 -13.1289 -13.1289 -13.1020 -13.1020 -12.9913 -12.9913 -12.9830 -12.9830 -6.7874 -6.7874 -5.5367 -5.5367 1.0717 1.0717 1.8958 1.8958 1.9220 1.9220 3.6982 3.6982 4.2218 4.2218 4.3760 4.3760 5.6702 5.6702 6.2855 6.2855 10.5458 10.5458 11.4111 11.4111 12.4597 12.4597 13.2404 13.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2615 0.2439 ( 3760 PWs) bands (ev): -14.5583 -14.5583 -14.5263 -14.5263 -14.0664 -14.0664 -14.0526 -14.0526 -13.4959 -13.4959 -13.4667 -13.4667 -13.1309 -13.1309 -13.1079 -13.1079 -12.9905 -12.9905 -12.9832 -12.9832 -6.7400 -6.7400 -5.6185 -5.6185 0.0055 0.0055 0.7891 0.7891 2.2131 2.2131 3.9427 3.9427 4.7465 4.7465 5.1821 5.1821 6.5687 6.5687 7.3764 7.3764 9.9782 9.9782 10.2949 10.2949 11.5638 11.5638 12.5163 12.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2615 0.4878 ( 3746 PWs) bands (ev): -14.4829 -14.4829 -14.4565 -14.4565 -14.0655 -14.0655 -14.0575 -14.0575 -13.4617 -13.4617 -13.4311 -13.4311 -13.1339 -13.1339 -13.1210 -13.1210 -12.9885 -12.9885 -12.9841 -12.9841 -6.5760 -6.5760 -5.8815 -5.8815 -1.0976 -1.0976 -0.5897 -0.5897 2.9398 2.9398 4.5286 4.5286 5.0684 5.0684 5.2670 5.2670 8.3407 8.3407 8.5396 8.5396 9.8790 9.8790 10.2089 10.2089 10.4051 10.4051 11.4961 11.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2615-0.7317 ( 3754 PWs) bands (ev): -14.4350 -14.4350 -14.4348 -14.4348 -14.0625 -14.0625 -14.0624 -14.0624 -13.4252 -13.4252 -13.4251 -13.4251 -13.1321 -13.1321 -13.1311 -13.1311 -12.9865 -12.9865 -12.9856 -12.9856 -6.2635 -6.2635 -6.2632 -6.2632 -1.2965 -1.2965 -1.2955 -1.2955 3.9831 3.9831 3.9963 3.9963 5.2893 5.2893 5.2955 5.2955 8.1397 8.1397 8.3836 8.3836 9.7149 9.7149 10.0228 10.0228 12.2805 12.2805 12.3342 12.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5229-0.0000 ( 3748 PWs) bands (ev): -14.5900 -14.5900 -14.5675 -14.5675 -14.0638 -14.0638 -14.0513 -14.0513 -13.5009 -13.5009 -13.4909 -13.4909 -13.1267 -13.1267 -13.1055 -13.1055 -12.9883 -12.9883 -12.9820 -12.9820 -6.5240 -6.5240 -5.7015 -5.7015 1.2388 1.2388 1.8014 1.8014 2.0621 2.0621 2.9689 2.9689 3.8849 3.8849 4.7820 4.7820 5.5466 5.5466 6.5701 6.5701 9.7426 9.7426 10.9700 10.9700 11.8967 11.8967 13.0272 13.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5229 0.2439 ( 3758 PWs) bands (ev): -14.5556 -14.5556 -14.5272 -14.5272 -14.0640 -14.0640 -14.0531 -14.0531 -13.4962 -13.4962 -13.4672 -13.4672 -13.1291 -13.1291 -13.1111 -13.1111 -12.9876 -12.9876 -12.9821 -12.9821 -6.4960 -6.4960 -5.7563 -5.7563 0.1823 0.1823 0.6988 0.6988 2.3754 2.3754 3.2641 3.2641 4.3696 4.3696 5.3172 5.3172 6.7234 6.7234 7.7466 7.7466 9.0541 9.0541 9.9886 9.9886 10.8100 10.8100 12.2327 12.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5229 0.4878 ( 3749 PWs) bands (ev): -14.4817 -14.4817 -14.4566 -14.4566 -14.0637 -14.0637 -14.0574 -14.0574 -13.4621 -13.4621 -13.4314 -13.4314 -13.1334 -13.1334 -13.1232 -13.1232 -12.9859 -12.9859 -12.9826 -12.9826 -6.3940 -6.3940 -5.9321 -5.9321 -0.9670 -0.9670 -0.6273 -0.6273 3.1001 3.1001 3.9383 3.9383 4.9179 4.9179 5.1213 5.1213 7.7258 7.7258 8.6157 8.6157 9.0567 9.0567 10.1410 10.1410 10.5240 10.5240 11.1518 11.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5229-0.7317 ( 3756 PWs) bands (ev): -14.4346 -14.4346 -14.4344 -14.4344 -14.0616 -14.0616 -14.0615 -14.0615 -13.4255 -13.4255 -13.4254 -13.4254 -13.1330 -13.1330 -13.1320 -13.1320 -12.9844 -12.9844 -12.9836 -12.9836 -6.1881 -6.1881 -6.1879 -6.1879 -1.2549 -1.2549 -1.2539 -1.2539 4.1214 4.1214 4.1362 4.1362 4.7995 4.7995 4.8086 4.8086 7.5376 7.5376 7.7236 7.7236 9.4026 9.4026 9.6163 9.6163 12.7531 12.7531 12.7697 12.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7844 0.0000 ( 3738 PWs) bands (ev): -14.5879 -14.5879 -14.5687 -14.5687 -14.0623 -14.0623 -14.0518 -14.0518 -13.5005 -13.5005 -13.4918 -13.4918 -13.1252 -13.1252 -13.1077 -13.1077 -12.9866 -12.9866 -12.9817 -12.9817 -6.3201 -6.3201 -5.8541 -5.8541 1.3564 1.3564 1.7189 1.7189 2.0842 2.0842 2.6496 2.6496 3.8302 3.8302 5.1772 5.1772 5.4165 5.4165 6.5067 6.5067 9.7390 9.7390 10.0453 10.0453 12.3743 12.3743 12.5259 12.5259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7844 0.2439 ( 3756 PWs) bands (ev): -14.5542 -14.5542 -14.5278 -14.5278 -14.0626 -14.0626 -14.0535 -14.0535 -13.4964 -13.4964 -13.4675 -13.4675 -13.1280 -13.1280 -13.1130 -13.1130 -12.9859 -12.9859 -12.9816 -12.9816 -6.3106 -6.3106 -5.8868 -5.8868 0.3083 0.3083 0.6238 0.6238 2.3739 2.3739 2.9748 2.9748 4.3925 4.3925 5.3105 5.3105 6.8822 6.8822 7.7777 7.7777 9.0385 9.0385 9.0968 9.0968 11.1949 11.1949 11.7247 11.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7844 0.4878 ( 3748 PWs) bands (ev): -14.4810 -14.4810 -14.4567 -14.4567 -14.0628 -14.0628 -14.0575 -14.0575 -13.4623 -13.4623 -13.4315 -13.4315 -13.1329 -13.1329 -13.1244 -13.1244 -12.9845 -12.9845 -12.9818 -12.9818 -6.2647 -6.2647 -5.9939 -5.9939 -0.8774 -0.8774 -0.6634 -0.6634 3.0945 3.0945 3.6765 3.6765 4.9402 4.9402 5.0652 5.0652 7.6739 7.6739 8.2189 8.2189 9.0580 9.0580 10.1148 10.1148 10.5091 10.5091 10.7998 10.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7844-0.7317 ( 3760 PWs) bands (ev): -14.4343 -14.4343 -14.4343 -14.4343 -14.0611 -14.0611 -14.0611 -14.0611 -13.4256 -13.4256 -13.4256 -13.4256 -13.1329 -13.1329 -13.1329 -13.1329 -12.9829 -12.9829 -12.9829 -12.9829 -6.1494 -6.1494 -6.1494 -6.1494 -1.2304 -1.2304 -1.2304 -1.2304 4.1319 4.1319 4.1319 4.1319 4.5993 4.5993 4.5993 4.5993 7.6362 7.6362 7.6362 7.6362 9.0837 9.0837 9.0837 9.0837 12.8567 12.8567 12.8567 12.8567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2015-0.0000 ( 3768 PWs) bands (ev): -14.5937 -14.5937 -14.5657 -14.5657 -14.0665 -14.0665 -14.0506 -14.0506 -13.5017 -13.5017 -13.4894 -13.4894 -13.1289 -13.1289 -13.1020 -13.1020 -12.9913 -12.9913 -12.9830 -12.9830 -6.7874 -6.7874 -5.5367 -5.5367 1.0717 1.0717 1.8958 1.8958 1.9220 1.9220 3.6982 3.6982 4.2218 4.2218 4.3760 4.3760 5.6702 5.6702 6.2855 6.2855 10.5458 10.5458 11.4111 11.4111 12.4597 12.4597 13.2404 13.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2015 0.2439 ( 3760 PWs) bands (ev): -14.5583 -14.5583 -14.5263 -14.5263 -14.0664 -14.0664 -14.0526 -14.0526 -13.4959 -13.4959 -13.4667 -13.4667 -13.1309 -13.1309 -13.1079 -13.1079 -12.9905 -12.9905 -12.9832 -12.9832 -6.7400 -6.7400 -5.6185 -5.6185 0.0055 0.0055 0.7891 0.7891 2.2131 2.2131 3.9427 3.9427 4.7465 4.7465 5.1821 5.1821 6.5687 6.5687 7.3764 7.3764 9.9782 9.9782 10.2949 10.2949 11.5638 11.5638 12.5163 12.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2015 0.4878 ( 3746 PWs) bands (ev): -14.4829 -14.4829 -14.4565 -14.4565 -14.0655 -14.0655 -14.0575 -14.0575 -13.4617 -13.4617 -13.4311 -13.4311 -13.1339 -13.1339 -13.1210 -13.1210 -12.9885 -12.9885 -12.9841 -12.9841 -6.5760 -6.5760 -5.8815 -5.8815 -1.0976 -1.0976 -0.5897 -0.5897 2.9398 2.9398 4.5286 4.5286 5.0684 5.0684 5.2670 5.2670 8.3407 8.3407 8.5396 8.5396 9.8790 9.8790 10.2089 10.2089 10.4051 10.4051 11.4961 11.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2015-0.7317 ( 3754 PWs) bands (ev): -14.4350 -14.4350 -14.4348 -14.4348 -14.0625 -14.0625 -14.0624 -14.0624 -13.4252 -13.4252 -13.4251 -13.4251 -13.1321 -13.1321 -13.1311 -13.1311 -12.9865 -12.9865 -12.9856 -12.9856 -6.2635 -6.2635 -6.2632 -6.2632 -1.2965 -1.2965 -1.2955 -1.2955 3.9831 3.9831 3.9963 3.9963 5.2893 5.2893 5.2955 5.2955 8.1397 8.1397 8.3836 8.3836 9.7149 9.7149 10.0228 10.0228 12.2805 12.2805 12.3342 12.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4629-0.0000 ( 3747 PWs) bands (ev): -14.5912 -14.5912 -14.5664 -14.5664 -14.0645 -14.0645 -14.0506 -14.0506 -13.5013 -13.5013 -13.4904 -13.4904 -13.1277 -13.1277 -13.1043 -13.1043 -12.9888 -12.9888 -12.9817 -12.9817 -6.5785 -6.5785 -5.6256 -5.6256 1.1991 1.1991 1.8451 1.8451 1.9986 1.9986 3.2149 3.2149 3.6190 3.6190 4.6320 4.6320 5.9091 5.9091 6.2817 6.2817 9.6614 9.6614 11.5118 11.5118 11.9403 11.9403 12.8005 12.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4629 0.2439 ( 3764 PWs) bands (ev): -14.5564 -14.5564 -14.5266 -14.5266 -14.0646 -14.0646 -14.0526 -14.0526 -13.4962 -13.4962 -13.4672 -13.4672 -13.1300 -13.1300 -13.1100 -13.1100 -12.9881 -12.9881 -12.9818 -12.9818 -6.5466 -6.5466 -5.6907 -5.6907 0.1735 0.1735 0.7624 0.7624 2.2500 2.2500 3.4609 3.4609 4.0831 4.0831 5.3878 5.3878 6.7208 6.7208 7.6501 7.6501 8.9979 8.9979 10.3322 10.3322 10.6849 10.6849 12.3512 12.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0375 0.0375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4629 0.4878 ( 3744 PWs) bands (ev): -14.4819 -14.4819 -14.4564 -14.4564 -14.0641 -14.0641 -14.0571 -14.0571 -13.4621 -13.4621 -13.4314 -13.4314 -13.1338 -13.1338 -13.1225 -13.1225 -12.9864 -12.9864 -12.9823 -12.9823 -6.4297 -6.4297 -5.8975 -5.8975 -0.9534 -0.9534 -0.5671 -0.5671 2.9655 2.9655 4.0940 4.0940 4.7339 4.7339 5.0664 5.0664 7.6865 7.6865 8.4109 8.4109 9.3455 9.3455 10.2655 10.2655 10.3514 10.3514 11.4322 11.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4629-0.7317 ( 3742 PWs) bands (ev): -14.4346 -14.4346 -14.4345 -14.4345 -14.0617 -14.0617 -14.0615 -14.0615 -13.4257 -13.4257 -13.4251 -13.4251 -13.1332 -13.1332 -13.1315 -13.1315 -12.9852 -12.9852 -12.9831 -12.9831 -6.1939 -6.1939 -6.1936 -6.1936 -1.2133 -1.2133 -1.2120 -1.2120 3.9969 3.9969 4.0190 4.0190 4.8552 4.8552 4.8808 4.8808 7.2797 7.2797 7.5090 7.5090 9.7527 9.7527 10.0026 10.0026 12.6470 12.6470 12.6626 12.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7244-0.0000 ( 3767 PWs) bands (ev): -14.5879 -14.5879 -14.5687 -14.5687 -14.0623 -14.0623 -14.0518 -14.0518 -13.5005 -13.5005 -13.4917 -13.4917 -13.1252 -13.1252 -13.1077 -13.1077 -12.9866 -12.9866 -12.9817 -12.9817 -6.3203 -6.3203 -5.8538 -5.8538 1.3564 1.3564 1.7159 1.7159 1.9874 1.9874 2.9268 2.9268 3.5820 3.5820 5.1798 5.1798 5.5862 5.5862 6.3412 6.3412 9.6958 9.6958 10.4996 10.4996 12.0471 12.0471 12.2973 12.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7244 0.2439 ( 3755 PWs) bands (ev): -14.5542 -14.5542 -14.5278 -14.5278 -14.0626 -14.0626 -14.0535 -14.0535 -13.4964 -13.4964 -13.4675 -13.4675 -13.1280 -13.1280 -13.1130 -13.1130 -12.9860 -12.9860 -12.9816 -12.9816 -6.3108 -6.3108 -5.8865 -5.8865 0.3101 0.3101 0.6234 0.6234 2.2584 2.2584 3.2695 3.2695 4.1096 4.1096 5.3973 5.3973 6.9293 6.9293 7.6356 7.6356 8.9698 8.9698 9.4818 9.4818 10.9867 10.9867 11.6507 11.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2353 0.2353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7244 0.4878 ( 3748 PWs) bands (ev): -14.4810 -14.4810 -14.4567 -14.4567 -14.0628 -14.0628 -14.0575 -14.0575 -13.4623 -13.4623 -13.4315 -13.4315 -13.1330 -13.1330 -13.1244 -13.1244 -12.9848 -12.9848 -12.9816 -12.9816 -6.2649 -6.2649 -5.9938 -5.9938 -0.8767 -0.8767 -0.6635 -0.6635 2.9820 2.9820 3.9473 3.9473 4.7558 4.7558 5.0526 5.0526 7.6289 7.6289 8.3391 8.3391 9.0291 9.0291 10.0849 10.0849 10.4469 10.4469 10.9864 10.9864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7244-0.7317 ( 3746 PWs) bands (ev): -14.4343 -14.4343 -14.4343 -14.4343 -14.0612 -14.0612 -14.0610 -14.0610 -13.4261 -13.4261 -13.4251 -13.4251 -13.1336 -13.1336 -13.1322 -13.1322 -12.9842 -12.9842 -12.9817 -12.9817 -6.1495 -6.1495 -6.1493 -6.1493 -1.2304 -1.2304 -1.2300 -1.2300 4.0351 4.0351 4.0484 4.0484 4.7286 4.7286 4.7668 4.7668 7.3022 7.3022 7.5192 7.5192 9.2470 9.2470 9.4345 9.4345 12.7289 12.7289 12.7446 12.7446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5829 0.0000 ( 3752 PWs) bands (ev): -14.5872 -14.5872 -14.5700 -14.5700 -14.0621 -14.0621 -14.0528 -14.0528 -13.5000 -13.5000 -13.4921 -13.4921 -13.1241 -13.1241 -13.1084 -13.1084 -12.9869 -12.9869 -12.9830 -12.9830 -6.3695 -6.3695 -5.8977 -5.8977 1.3479 1.3479 1.6795 1.6795 2.0878 2.0878 2.9953 2.9953 3.8552 3.8552 5.1373 5.1373 5.4189 5.4189 6.5444 6.5444 10.1052 10.1052 10.4884 10.4884 11.7730 11.7730 12.5211 12.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5829 0.2439 ( 3751 PWs) bands (ev): -14.5540 -14.5540 -14.5286 -14.5286 -14.0626 -14.0626 -14.0544 -14.0544 -13.4963 -13.4963 -13.4673 -13.4673 -13.1270 -13.1270 -13.1136 -13.1136 -12.9864 -12.9864 -12.9829 -12.9829 -6.3538 -6.3538 -5.9284 -5.9284 0.2380 0.2380 0.5426 0.5426 2.4730 2.4730 3.3707 3.3707 4.4594 4.4594 5.2692 5.2692 6.8736 6.8736 7.7117 7.7117 9.3196 9.3196 9.6459 9.6459 10.9590 10.9590 11.5979 11.5979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5829 0.4878 ( 3759 PWs) bands (ev): -14.4811 -14.4811 -14.4571 -14.4571 -14.0629 -14.0629 -14.0581 -14.0581 -13.4622 -13.4622 -13.4312 -13.4312 -13.1323 -13.1323 -13.1247 -13.1247 -12.9852 -12.9852 -12.9828 -12.9828 -6.2961 -6.2961 -6.0281 -6.0281 -0.9687 -0.9687 -0.7661 -0.7661 3.2168 3.2168 4.0585 4.0585 5.0493 5.0493 5.1406 5.1406 7.9945 7.9945 8.5367 8.5367 8.9951 8.9951 9.9710 9.9710 10.5343 10.5343 10.8139 10.8139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0457 0.0457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5829-0.7317 ( 3754 PWs) bands (ev): -14.4346 -14.4346 -14.4344 -14.4344 -14.0615 -14.0615 -14.0615 -14.0615 -13.4258 -13.4258 -13.4249 -13.4249 -13.1328 -13.1328 -13.1325 -13.1325 -12.9846 -12.9846 -12.9829 -12.9829 -6.1765 -6.1765 -6.1764 -6.1764 -1.3353 -1.3353 -1.3348 -1.3348 4.2537 4.2537 4.2542 4.2542 4.8687 4.8687 4.8944 4.8944 7.9493 7.9493 7.9988 7.9988 8.9559 8.9559 8.9590 8.9590 12.8013 12.8013 12.8329 12.8329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4604 0.4604 0.4056 0.4056 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3215 0.0000 ( 3761 PWs) bands (ev): -14.5903 -14.5903 -14.5687 -14.5687 -14.0645 -14.0645 -14.0524 -14.0524 -13.5005 -13.5005 -13.4909 -13.4909 -13.1259 -13.1259 -13.1054 -13.1054 -12.9899 -12.9899 -12.9838 -12.9838 -6.6603 -6.6603 -5.7286 -5.7286 1.1717 1.1717 1.7798 1.7798 2.0799 2.0799 3.5249 3.5249 4.2072 4.2072 4.7806 4.7806 5.3089 5.3089 6.6739 6.6739 10.4812 10.4812 11.2504 11.2504 11.8924 11.8924 12.9662 12.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3215 0.2439 ( 3758 PWs) bands (ev): -14.5561 -14.5561 -14.5282 -14.5282 -14.0647 -14.0647 -14.0542 -14.0542 -13.4960 -13.4960 -13.4669 -13.4669 -13.1284 -13.1284 -13.1109 -13.1109 -12.9892 -12.9892 -12.9839 -12.9839 -6.6209 -6.6209 -5.7836 -5.7836 0.0150 0.0150 0.6232 0.6232 2.5900 2.5900 3.8041 3.8041 4.8428 4.8428 5.1854 5.1854 6.5933 6.5933 7.6637 7.6637 9.7988 9.7988 10.2530 10.2530 11.3800 11.3800 12.0780 12.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3215 0.4878 ( 3755 PWs) bands (ev): -14.4821 -14.4821 -14.4572 -14.4572 -14.0645 -14.0645 -14.0583 -14.0583 -13.4619 -13.4619 -13.4309 -13.4309 -13.1327 -13.1327 -13.1228 -13.1228 -12.9875 -12.9875 -12.9844 -12.9844 -6.4887 -6.4887 -5.9660 -5.9660 -1.1480 -1.1480 -0.7546 -0.7546 3.3605 3.3605 4.4379 4.4379 5.1884 5.1884 5.4006 5.4006 8.3854 8.3854 8.5624 8.5624 9.5847 9.5847 10.2558 10.2558 10.5640 10.5640 11.0080 11.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3215-0.7317 ( 3768 PWs) bands (ev): -14.4350 -14.4350 -14.4348 -14.4348 -14.0624 -14.0624 -14.0624 -14.0624 -13.4252 -13.4252 -13.4248 -13.4248 -13.1321 -13.1321 -13.1318 -13.1318 -12.9859 -12.9859 -12.9855 -12.9855 -6.2464 -6.2464 -6.2463 -6.2463 -1.4188 -1.4188 -1.4181 -1.4181 4.3585 4.3585 4.3672 4.3672 5.2402 5.2402 5.2502 5.2502 8.2665 8.2665 8.4319 8.4319 9.3363 9.3363 9.5623 9.5623 12.4937 12.4937 12.5385 12.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0600-0.0000 ( 3776 PWs) bands (ev): -14.5934 -14.5934 -14.5667 -14.5667 -14.0666 -14.0666 -14.0514 -14.0514 -13.5013 -13.5013 -13.4896 -13.4896 -13.1281 -13.1281 -13.1025 -13.1025 -12.9918 -12.9918 -12.9839 -12.9839 -6.8245 -6.8245 -5.5913 -5.5913 1.0570 1.0570 1.8653 1.8653 1.9334 1.9334 4.0659 4.0659 4.1243 4.1243 5.0333 5.0333 5.1043 5.1043 6.4265 6.4265 10.5851 10.5851 12.1452 12.1452 12.2901 12.2901 12.9031 12.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0600 0.2439 ( 3772 PWs) bands (ev): -14.5582 -14.5582 -14.5270 -14.5270 -14.0666 -14.0666 -14.0533 -14.0533 -13.4958 -13.4958 -13.4666 -13.4666 -13.1302 -13.1302 -13.1083 -13.1083 -12.9910 -12.9910 -12.9841 -12.9841 -6.7743 -6.7743 -5.6667 -5.6667 -0.0759 -0.0759 0.7235 0.7235 2.3441 2.3441 4.3148 4.3148 4.9237 4.9237 5.2779 5.2779 6.4532 6.4532 7.3550 7.3550 9.7773 9.7773 11.2705 11.2705 11.8363 11.8363 12.5354 12.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0600 0.4878 ( 3755 PWs) bands (ev): -14.4830 -14.4830 -14.4569 -14.4569 -14.0658 -14.0658 -14.0581 -14.0581 -13.4616 -13.4616 -13.4308 -13.4308 -13.1334 -13.1334 -13.1211 -13.1211 -12.9891 -12.9891 -12.9850 -12.9850 -6.6041 -6.6041 -5.9155 -5.9155 -1.1960 -1.1960 -0.6797 -0.6797 3.0922 3.0922 4.9119 4.9119 5.0219 5.0219 5.6333 5.6333 8.2639 8.2639 9.0556 9.0556 9.9168 9.9168 10.1916 10.1916 10.8020 10.8020 11.2043 11.2043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0600-0.7317 ( 3770 PWs) bands (ev): -14.4351 -14.4351 -14.4351 -14.4351 -14.0629 -14.0629 -14.0629 -14.0629 -13.4249 -13.4249 -13.4249 -13.4249 -13.1314 -13.1314 -13.1314 -13.1314 -12.9868 -12.9868 -12.9868 -12.9868 -6.2889 -6.2889 -6.2889 -6.2889 -1.3973 -1.3973 -1.3973 -1.3973 4.1316 4.1316 4.1316 4.1316 5.5634 5.5634 5.5634 5.5634 8.8005 8.8005 8.8005 8.8005 9.7364 9.7364 9.7364 9.7364 11.9719 11.9719 11.9719 11.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4029-0.0000 ( 3748 PWs) bands (ev): -14.5900 -14.5900 -14.5675 -14.5675 -14.0638 -14.0638 -14.0513 -14.0513 -13.5009 -13.5009 -13.4909 -13.4909 -13.1267 -13.1267 -13.1055 -13.1055 -12.9883 -12.9883 -12.9820 -12.9820 -6.5240 -6.5240 -5.7015 -5.7015 1.2388 1.2388 1.8014 1.8014 2.0621 2.0621 2.9689 2.9689 3.8849 3.8849 4.7820 4.7820 5.5466 5.5466 6.5701 6.5701 9.7426 9.7426 10.9700 10.9700 11.8967 11.8967 13.0272 13.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4029 0.2439 ( 3758 PWs) bands (ev): -14.5556 -14.5556 -14.5272 -14.5272 -14.0640 -14.0640 -14.0531 -14.0531 -13.4962 -13.4962 -13.4672 -13.4672 -13.1291 -13.1291 -13.1111 -13.1111 -12.9876 -12.9876 -12.9821 -12.9821 -6.4960 -6.4960 -5.7563 -5.7563 0.1823 0.1823 0.6988 0.6988 2.3754 2.3754 3.2641 3.2641 4.3696 4.3696 5.3172 5.3172 6.7234 6.7234 7.7466 7.7466 9.0541 9.0541 9.9886 9.9886 10.8100 10.8100 12.2327 12.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4029 0.4878 ( 3749 PWs) bands (ev): -14.4817 -14.4817 -14.4566 -14.4566 -14.0637 -14.0637 -14.0574 -14.0574 -13.4621 -13.4621 -13.4314 -13.4314 -13.1334 -13.1334 -13.1232 -13.1232 -12.9859 -12.9859 -12.9826 -12.9826 -6.3940 -6.3940 -5.9321 -5.9321 -0.9670 -0.9670 -0.6273 -0.6273 3.1001 3.1001 3.9383 3.9383 4.9179 4.9179 5.1213 5.1213 7.7258 7.7258 8.6157 8.6157 9.0567 9.0567 10.1410 10.1410 10.5240 10.5240 11.1518 11.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4029-0.7317 ( 3756 PWs) bands (ev): -14.4346 -14.4346 -14.4344 -14.4344 -14.0616 -14.0616 -14.0615 -14.0615 -13.4255 -13.4255 -13.4254 -13.4254 -13.1330 -13.1330 -13.1320 -13.1320 -12.9844 -12.9844 -12.9836 -12.9836 -6.1881 -6.1881 -6.1879 -6.1879 -1.2549 -1.2549 -1.2539 -1.2539 4.1214 4.1214 4.1362 4.1362 4.7995 4.7995 4.8086 4.8086 7.5376 7.5376 7.7236 7.7236 9.4026 9.4026 9.6163 9.6163 12.7531 12.7531 12.7697 12.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6644-0.0000 ( 3767 PWs) bands (ev): -14.5879 -14.5879 -14.5687 -14.5687 -14.0623 -14.0623 -14.0518 -14.0518 -13.5005 -13.5005 -13.4917 -13.4917 -13.1252 -13.1252 -13.1077 -13.1077 -12.9866 -12.9866 -12.9817 -12.9817 -6.3203 -6.3203 -5.8538 -5.8538 1.3564 1.3564 1.7159 1.7159 1.9874 1.9874 2.9268 2.9268 3.5820 3.5820 5.1798 5.1798 5.5862 5.5862 6.3412 6.3412 9.6958 9.6958 10.4996 10.4996 12.0471 12.0471 12.2973 12.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6644 0.2439 ( 3755 PWs) bands (ev): -14.5542 -14.5542 -14.5278 -14.5278 -14.0626 -14.0626 -14.0535 -14.0535 -13.4964 -13.4964 -13.4675 -13.4675 -13.1280 -13.1280 -13.1130 -13.1130 -12.9860 -12.9860 -12.9816 -12.9816 -6.3108 -6.3108 -5.8865 -5.8865 0.3101 0.3101 0.6234 0.6234 2.2584 2.2584 3.2695 3.2695 4.1096 4.1096 5.3973 5.3973 6.9293 6.9293 7.6356 7.6356 8.9698 8.9698 9.4818 9.4818 10.9867 10.9867 11.6507 11.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2353 0.2353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6644 0.4878 ( 3748 PWs) bands (ev): -14.4810 -14.4810 -14.4567 -14.4567 -14.0628 -14.0628 -14.0575 -14.0575 -13.4623 -13.4623 -13.4315 -13.4315 -13.1330 -13.1330 -13.1244 -13.1244 -12.9848 -12.9848 -12.9816 -12.9816 -6.2649 -6.2649 -5.9938 -5.9938 -0.8767 -0.8767 -0.6635 -0.6635 2.9820 2.9820 3.9473 3.9473 4.7558 4.7558 5.0526 5.0526 7.6289 7.6289 8.3391 8.3391 9.0291 9.0291 10.0849 10.0849 10.4469 10.4469 10.9864 10.9864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6644-0.7317 ( 3746 PWs) bands (ev): -14.4343 -14.4343 -14.4343 -14.4343 -14.0612 -14.0612 -14.0610 -14.0610 -13.4261 -13.4261 -13.4251 -13.4251 -13.1336 -13.1336 -13.1322 -13.1322 -12.9842 -12.9842 -12.9817 -12.9817 -6.1495 -6.1495 -6.1493 -6.1493 -1.2304 -1.2304 -1.2300 -1.2300 4.0351 4.0351 4.0484 4.0484 4.7286 4.7286 4.7668 4.7668 7.3022 7.3022 7.5192 7.5192 9.2470 9.2470 9.4345 9.4345 12.7289 12.7289 12.7446 12.7446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9259-0.0000 ( 3756 PWs) bands (ev): -14.5854 -14.5854 -14.5717 -14.5717 -14.0611 -14.0611 -14.0538 -14.0538 -13.4995 -13.4995 -13.4928 -13.4928 -13.1224 -13.1224 -13.1103 -13.1103 -12.9859 -12.9859 -12.9838 -12.9838 -6.1448 -6.1448 -6.1428 -6.1428 1.4687 1.4687 1.5514 1.5514 2.0485 2.0485 3.3306 3.3306 3.5055 3.5055 5.2785 5.2785 5.6657 5.6657 6.2683 6.2683 10.4152 10.4152 10.7258 10.7258 11.0835 11.0835 12.3617 12.3617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9259 0.2439 ( 3753 PWs) bands (ev): -14.5531 -14.5531 -14.5294 -14.5294 -14.0616 -14.0616 -14.0553 -14.0553 -13.4963 -13.4963 -13.4674 -13.4674 -13.1256 -13.1256 -13.1152 -13.1152 -12.9855 -12.9855 -12.9835 -12.9835 -6.1534 -6.1534 -6.1436 -6.1436 0.3568 0.3568 0.3772 0.3772 2.4395 2.4395 3.7852 3.7852 4.1152 4.1152 5.3371 5.3371 7.1064 7.1064 7.4629 7.4629 9.5969 9.5969 9.6794 9.6794 10.8659 10.8659 11.1685 11.1685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9259 0.4878 ( 3753 PWs) bands (ev): -14.4808 -14.4808 -14.4574 -14.4574 -14.0623 -14.0623 -14.0586 -14.0586 -13.4623 -13.4623 -13.4312 -13.4312 -13.1316 -13.1316 -13.1256 -13.1256 -12.9851 -12.9851 -12.9827 -12.9827 -6.1702 -6.1702 -6.1531 -6.1531 -0.9163 -0.9163 -0.8857 -0.8857 3.1870 3.1870 4.4366 4.4366 4.8481 4.8481 5.1556 5.1556 8.2189 8.2189 8.4104 8.4104 9.1226 9.1226 9.6630 9.6630 10.5408 10.5408 10.8079 10.8079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9259-0.7317 ( 3754 PWs) bands (ev): -14.4346 -14.4346 -14.4344 -14.4344 -14.0615 -14.0615 -14.0614 -14.0614 -13.4261 -13.4261 -13.4246 -13.4246 -13.1333 -13.1333 -13.1323 -13.1323 -12.9851 -12.9851 -12.9822 -12.9822 -6.1706 -6.1706 -6.1706 -6.1706 -1.3742 -1.3742 -1.3739 -1.3739 4.2383 4.2383 4.2436 4.2436 5.0232 5.0232 5.0774 5.0774 7.8018 7.8018 8.0992 8.0992 8.7735 8.7735 8.9961 8.9961 12.7373 12.7373 12.7784 12.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0426 0.0426 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3815 0.0000 ( 3759 PWs) bands (ev): -14.5853 -14.5853 -14.5733 -14.5733 -14.0615 -14.0615 -14.0551 -14.0551 -13.4989 -13.4989 -13.4930 -13.4930 -13.1214 -13.1214 -13.1104 -13.1104 -12.9877 -12.9877 -12.9854 -12.9854 -6.4480 -6.4480 -6.0032 -6.0032 1.3443 1.3443 1.5881 1.5881 2.2360 2.2360 3.5557 3.5557 3.8708 3.8708 5.2206 5.2206 5.5311 5.5311 6.4549 6.4549 10.4513 10.4513 11.3208 11.3208 11.7741 11.7741 12.3036 12.3036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3815 0.2439 ( 3755 PWs) bands (ev): -14.5535 -14.5535 -14.5304 -14.5304 -14.0621 -14.0621 -14.0565 -14.0565 -13.4961 -13.4961 -13.4671 -13.4671 -13.1247 -13.1247 -13.1152 -13.1152 -12.9872 -12.9872 -12.9851 -12.9851 -6.4227 -6.4227 -6.0270 -6.0270 0.1005 0.1005 0.4007 0.4007 2.9359 2.9359 3.9534 3.9534 4.4639 4.4639 5.3581 5.3581 6.9051 6.9051 7.5686 7.5686 9.7536 9.7536 10.4544 10.4544 11.1564 11.1564 11.3885 11.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3815 0.4878 ( 3767 PWs) bands (ev): -14.4812 -14.4812 -14.4580 -14.4580 -14.0630 -14.0630 -14.0597 -14.0597 -13.4621 -13.4621 -13.4307 -13.4307 -13.1307 -13.1307 -13.1254 -13.1254 -12.9865 -12.9865 -12.9847 -12.9847 -6.3478 -6.3478 -6.1049 -6.1049 -1.1421 -1.1421 -0.9580 -0.9580 3.7627 3.7627 4.6170 4.6170 5.0878 5.0878 5.4746 5.4746 8.4557 8.4557 8.5865 8.5865 9.5687 9.5687 9.9389 9.9389 10.5636 10.5636 10.7714 10.7714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3815-0.7317 ( 3764 PWs) bands (ev): -14.4350 -14.4350 -14.4348 -14.4348 -14.0623 -14.0623 -14.0623 -14.0623 -13.4254 -13.4254 -13.4245 -13.4245 -13.1324 -13.1324 -13.1321 -13.1321 -12.9862 -12.9862 -12.9845 -12.9845 -6.2291 -6.2291 -6.2290 -6.2290 -1.5337 -1.5337 -1.5332 -1.5332 4.7165 4.7165 4.7296 4.7296 5.2747 5.2747 5.3237 5.3237 8.1088 8.1088 8.1714 8.1714 9.2820 9.2820 9.2987 9.2987 12.6259 12.6259 12.6792 12.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1200 0.0000 ( 3754 PWs) bands (ev): -14.5882 -14.5882 -14.5714 -14.5714 -14.0636 -14.0636 -14.0541 -14.0541 -13.4996 -13.4996 -13.4919 -13.4919 -13.1236 -13.1236 -13.1076 -13.1076 -12.9899 -12.9899 -12.9851 -12.9851 -6.6408 -6.6408 -5.8601 -5.8601 1.2055 1.2055 1.6920 1.6920 2.1820 2.1820 3.9183 3.9183 4.0382 4.0382 5.1130 5.1130 5.3049 5.3049 6.6117 6.6117 10.2395 10.2395 11.7158 11.7158 12.3943 12.3943 12.5166 12.5167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1200 0.2439 ( 3751 PWs) bands (ev): -14.5550 -14.5550 -14.5297 -14.5297 -14.0639 -14.0639 -14.0557 -14.0557 -13.4960 -13.4960 -13.4668 -13.4668 -13.1264 -13.1264 -13.1128 -13.1128 -12.9893 -12.9893 -12.9850 -12.9850 -6.6019 -6.6019 -5.9004 -5.9004 -0.0379 -0.0379 0.4947 0.4947 2.9299 2.9299 4.1627 4.1627 4.6521 4.6521 5.4596 5.4596 6.6236 6.6236 7.6499 7.6499 9.4820 9.4820 11.2537 11.2537 11.4657 11.4657 11.9285 11.9285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1200 0.4878 ( 3761 PWs) bands (ev): -14.4818 -14.4818 -14.4579 -14.4579 -14.0642 -14.0642 -14.0594 -14.0594 -13.4618 -13.4618 -13.4306 -13.4306 -13.1316 -13.1316 -13.1239 -13.1239 -12.9878 -12.9878 -12.9853 -12.9853 -6.4777 -6.4777 -6.0391 -6.0391 -1.2436 -1.2436 -0.9034 -0.9034 3.7734 3.7734 4.7862 4.7862 5.1202 5.1202 5.7313 5.7313 8.1793 8.1793 8.8218 8.8218 10.0436 10.0436 10.2046 10.2046 10.6420 10.6420 11.0742 11.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1200-0.7317 ( 3764 PWs) bands (ev): -14.4351 -14.4351 -14.4351 -14.4351 -14.0628 -14.0628 -14.0628 -14.0628 -13.4248 -13.4248 -13.4248 -13.4248 -13.1319 -13.1319 -13.1319 -13.1319 -12.9863 -12.9863 -12.9863 -12.9863 -6.2662 -6.2662 -6.2662 -6.2662 -1.5537 -1.5537 -1.5537 -1.5537 4.7088 4.7088 4.7088 4.7088 5.5142 5.5142 5.5142 5.5142 8.1732 8.1732 8.1732 8.1732 9.9526 9.9526 9.9526 9.9526 12.2139 12.2139 12.2139 12.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1415-0.0000 ( 3761 PWs) bands (ev): -14.5903 -14.5903 -14.5687 -14.5687 -14.0645 -14.0645 -14.0524 -14.0524 -13.5005 -13.5005 -13.4909 -13.4909 -13.1259 -13.1259 -13.1054 -13.1054 -12.9899 -12.9899 -12.9838 -12.9838 -6.6603 -6.6603 -5.7286 -5.7286 1.1717 1.1717 1.7798 1.7798 2.0799 2.0799 3.5249 3.5249 4.2072 4.2072 4.7806 4.7806 5.3089 5.3089 6.6739 6.6739 10.4812 10.4812 11.2504 11.2504 11.8924 11.8924 12.9662 12.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1415 0.2439 ( 3758 PWs) bands (ev): -14.5561 -14.5561 -14.5282 -14.5282 -14.0647 -14.0647 -14.0542 -14.0542 -13.4960 -13.4960 -13.4669 -13.4669 -13.1284 -13.1284 -13.1109 -13.1109 -12.9892 -12.9892 -12.9839 -12.9839 -6.6209 -6.6209 -5.7836 -5.7836 0.0150 0.0150 0.6232 0.6232 2.5900 2.5900 3.8041 3.8041 4.8428 4.8428 5.1854 5.1854 6.5933 6.5933 7.6637 7.6637 9.7988 9.7988 10.2530 10.2530 11.3800 11.3800 12.0780 12.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1415 0.4878 ( 3755 PWs) bands (ev): -14.4821 -14.4821 -14.4572 -14.4572 -14.0645 -14.0645 -14.0583 -14.0583 -13.4619 -13.4619 -13.4309 -13.4309 -13.1327 -13.1327 -13.1228 -13.1228 -12.9875 -12.9875 -12.9844 -12.9844 -6.4887 -6.4887 -5.9660 -5.9660 -1.1480 -1.1480 -0.7546 -0.7546 3.3605 3.3605 4.4379 4.4379 5.1884 5.1884 5.4006 5.4006 8.3854 8.3854 8.5624 8.5624 9.5847 9.5847 10.2558 10.2558 10.5640 10.5640 11.0080 11.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1415-0.7317 ( 3768 PWs) bands (ev): -14.4350 -14.4350 -14.4348 -14.4348 -14.0624 -14.0624 -14.0624 -14.0624 -13.4252 -13.4252 -13.4248 -13.4248 -13.1321 -13.1321 -13.1318 -13.1318 -12.9859 -12.9859 -12.9855 -12.9855 -6.2464 -6.2464 -6.2463 -6.2463 -1.4188 -1.4188 -1.4181 -1.4181 4.3585 4.3585 4.3672 4.3672 5.2402 5.2402 5.2502 5.2502 8.2665 8.2665 8.4319 8.4319 9.3363 9.3363 9.5623 9.5623 12.4937 12.4937 12.5385 12.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6044 0.0000 ( 3738 PWs) bands (ev): -14.5879 -14.5879 -14.5687 -14.5687 -14.0623 -14.0623 -14.0518 -14.0518 -13.5005 -13.5005 -13.4918 -13.4918 -13.1252 -13.1252 -13.1077 -13.1077 -12.9866 -12.9866 -12.9817 -12.9817 -6.3201 -6.3201 -5.8541 -5.8541 1.3564 1.3564 1.7189 1.7189 2.0842 2.0842 2.6496 2.6496 3.8302 3.8302 5.1772 5.1772 5.4165 5.4165 6.5067 6.5067 9.7390 9.7390 10.0453 10.0453 12.3743 12.3743 12.5258 12.5258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6044 0.2439 ( 3756 PWs) bands (ev): -14.5542 -14.5542 -14.5278 -14.5278 -14.0626 -14.0626 -14.0535 -14.0535 -13.4964 -13.4964 -13.4675 -13.4675 -13.1280 -13.1280 -13.1130 -13.1130 -12.9859 -12.9859 -12.9816 -12.9816 -6.3106 -6.3106 -5.8868 -5.8868 0.3083 0.3083 0.6238 0.6238 2.3739 2.3739 2.9748 2.9748 4.3925 4.3925 5.3105 5.3105 6.8822 6.8822 7.7777 7.7777 9.0385 9.0385 9.0968 9.0968 11.1949 11.1949 11.7247 11.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6044 0.4878 ( 3748 PWs) bands (ev): -14.4810 -14.4810 -14.4567 -14.4567 -14.0628 -14.0628 -14.0575 -14.0575 -13.4623 -13.4623 -13.4315 -13.4315 -13.1329 -13.1329 -13.1244 -13.1244 -12.9845 -12.9845 -12.9818 -12.9818 -6.2647 -6.2647 -5.9939 -5.9939 -0.8774 -0.8774 -0.6634 -0.6634 3.0945 3.0945 3.6765 3.6765 4.9402 4.9402 5.0652 5.0652 7.6739 7.6739 8.2189 8.2189 9.0580 9.0580 10.1148 10.1148 10.5091 10.5091 10.7998 10.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6044-0.7317 ( 3760 PWs) bands (ev): -14.4343 -14.4343 -14.4343 -14.4343 -14.0611 -14.0611 -14.0611 -14.0611 -13.4256 -13.4256 -13.4256 -13.4256 -13.1329 -13.1329 -13.1329 -13.1329 -12.9829 -12.9829 -12.9829 -12.9829 -6.1494 -6.1494 -6.1494 -6.1494 -1.2304 -1.2304 -1.2304 -1.2304 4.1319 4.1319 4.1319 4.1319 4.5993 4.5993 4.5993 4.5993 7.6362 7.6362 7.6362 7.6362 9.0837 9.0837 9.0837 9.0837 12.8567 12.8567 12.8567 12.8567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3429 0.0000 ( 3752 PWs) bands (ev): -14.5872 -14.5872 -14.5700 -14.5700 -14.0621 -14.0621 -14.0528 -14.0528 -13.5000 -13.5000 -13.4921 -13.4921 -13.1241 -13.1241 -13.1084 -13.1084 -12.9869 -12.9869 -12.9830 -12.9830 -6.3695 -6.3695 -5.8977 -5.8977 1.3479 1.3479 1.6795 1.6795 2.0878 2.0878 2.9953 2.9953 3.8552 3.8552 5.1373 5.1373 5.4189 5.4189 6.5444 6.5444 10.1052 10.1052 10.4884 10.4884 11.7730 11.7730 12.5211 12.5211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3429 0.2439 ( 3751 PWs) bands (ev): -14.5540 -14.5540 -14.5286 -14.5286 -14.0626 -14.0626 -14.0544 -14.0544 -13.4963 -13.4963 -13.4673 -13.4673 -13.1270 -13.1270 -13.1136 -13.1136 -12.9864 -12.9864 -12.9829 -12.9829 -6.3538 -6.3538 -5.9284 -5.9284 0.2380 0.2380 0.5426 0.5426 2.4730 2.4730 3.3707 3.3707 4.4594 4.4594 5.2692 5.2692 6.8736 6.8736 7.7117 7.7117 9.3196 9.3196 9.6459 9.6459 10.9590 10.9590 11.5979 11.5979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3429 0.4878 ( 3759 PWs) bands (ev): -14.4811 -14.4811 -14.4571 -14.4571 -14.0629 -14.0629 -14.0581 -14.0581 -13.4622 -13.4622 -13.4312 -13.4312 -13.1323 -13.1323 -13.1247 -13.1247 -12.9852 -12.9852 -12.9828 -12.9828 -6.2961 -6.2961 -6.0281 -6.0281 -0.9687 -0.9687 -0.7661 -0.7661 3.2168 3.2168 4.0585 4.0585 5.0493 5.0493 5.1406 5.1406 7.9945 7.9945 8.5367 8.5367 8.9951 8.9951 9.9710 9.9710 10.5343 10.5343 10.8139 10.8139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0457 0.0457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3429-0.7317 ( 3754 PWs) bands (ev): -14.4346 -14.4346 -14.4344 -14.4344 -14.0615 -14.0615 -14.0615 -14.0615 -13.4258 -13.4258 -13.4249 -13.4249 -13.1328 -13.1328 -13.1325 -13.1325 -12.9846 -12.9846 -12.9829 -12.9829 -6.1765 -6.1765 -6.1764 -6.1764 -1.3353 -1.3353 -1.3348 -1.3348 4.2537 4.2537 4.2542 4.2542 4.8687 4.8687 4.8944 4.8944 7.9493 7.9493 7.9988 7.9988 8.9559 8.9559 8.9590 8.9590 12.8013 12.8013 12.8329 12.8329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4604 0.4604 0.4056 0.4056 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0815 0.0000 ( 3759 PWs) bands (ev): -14.5853 -14.5853 -14.5733 -14.5733 -14.0615 -14.0615 -14.0551 -14.0551 -13.4989 -13.4989 -13.4930 -13.4930 -13.1214 -13.1214 -13.1104 -13.1104 -12.9877 -12.9877 -12.9854 -12.9854 -6.4480 -6.4480 -6.0032 -6.0032 1.3443 1.3443 1.5881 1.5881 2.2360 2.2360 3.5557 3.5557 3.8708 3.8708 5.2206 5.2206 5.5311 5.5311 6.4549 6.4549 10.4513 10.4513 11.3208 11.3208 11.7741 11.7741 12.3036 12.3036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0815 0.2439 ( 3755 PWs) bands (ev): -14.5535 -14.5535 -14.5304 -14.5304 -14.0621 -14.0621 -14.0565 -14.0565 -13.4961 -13.4961 -13.4671 -13.4671 -13.1247 -13.1247 -13.1152 -13.1152 -12.9872 -12.9872 -12.9851 -12.9851 -6.4227 -6.4227 -6.0270 -6.0270 0.1005 0.1005 0.4007 0.4007 2.9359 2.9359 3.9534 3.9534 4.4639 4.4639 5.3581 5.3581 6.9051 6.9051 7.5686 7.5686 9.7536 9.7536 10.4544 10.4544 11.1564 11.1564 11.3885 11.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0815 0.4878 ( 3767 PWs) bands (ev): -14.4812 -14.4812 -14.4580 -14.4580 -14.0630 -14.0630 -14.0597 -14.0597 -13.4621 -13.4621 -13.4307 -13.4307 -13.1307 -13.1307 -13.1254 -13.1254 -12.9865 -12.9865 -12.9847 -12.9847 -6.3478 -6.3478 -6.1049 -6.1049 -1.1421 -1.1421 -0.9580 -0.9580 3.7627 3.7627 4.6170 4.6170 5.0878 5.0878 5.4746 5.4746 8.4557 8.4557 8.5865 8.5865 9.5687 9.5687 9.9389 9.9389 10.5636 10.5636 10.7714 10.7714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0815-0.7317 ( 3764 PWs) bands (ev): -14.4350 -14.4350 -14.4348 -14.4348 -14.0623 -14.0623 -14.0623 -14.0623 -13.4254 -13.4254 -13.4245 -13.4245 -13.1324 -13.1324 -13.1321 -13.1321 -12.9862 -12.9862 -12.9845 -12.9845 -6.2291 -6.2291 -6.2290 -6.2290 -1.5337 -1.5337 -1.5332 -1.5332 4.7165 4.7165 4.7296 4.7296 5.2747 5.2747 5.3237 5.3237 8.1088 8.1088 8.1714 8.1714 9.2820 9.2820 9.2987 9.2987 12.6259 12.6259 12.6792 12.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3888 0.0000 ( 3768 PWs) bands (ev): -14.5838 -14.5838 -14.5756 -14.5756 -14.0609 -14.0609 -14.0567 -14.0567 -13.4981 -13.4981 -13.4936 -13.4936 -13.1196 -13.1196 -13.1120 -13.1120 -12.9883 -12.9883 -12.9863 -12.9863 -6.4776 -6.4776 -6.0643 -6.0643 1.3550 1.3550 1.5299 1.5299 2.3305 2.3305 3.7945 3.7945 3.9009 3.9009 5.3876 5.3876 5.6451 5.6451 6.2632 6.2632 10.3172 10.3172 11.4669 11.4669 11.9537 11.9537 12.8542 12.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3888 0.2439 ( 3746 PWs) bands (ev): -14.5532 -14.5532 -14.5314 -14.5314 -14.0616 -14.0616 -14.0579 -14.0579 -13.4961 -13.4961 -13.4669 -13.4669 -13.1230 -13.1230 -13.1166 -13.1166 -12.9878 -12.9878 -12.9860 -12.9860 -6.4484 -6.4484 -6.0840 -6.0840 0.0391 0.0391 0.3327 0.3327 3.3239 3.3239 4.0962 4.0962 4.4006 4.4006 5.5361 5.5361 6.9637 6.9637 7.4213 7.4213 9.6698 9.6698 10.7150 10.7150 11.5978 11.5978 11.6991 11.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3888 0.4878 ( 3756 PWs) bands (ev): -14.4812 -14.4812 -14.4584 -14.4584 -14.0629 -14.0629 -14.0606 -14.0606 -13.4620 -13.4620 -13.4305 -13.4305 -13.1297 -13.1297 -13.1261 -13.1261 -12.9869 -12.9869 -12.9858 -12.9858 -6.3676 -6.3676 -6.1482 -6.1482 -1.2221 -1.2221 -1.0501 -1.0501 4.3225 4.3225 4.7264 4.7264 4.9399 4.9399 5.7681 5.7681 8.4309 8.4309 8.4563 8.4563 10.0305 10.0305 10.2292 10.2292 10.4341 10.4341 11.1705 11.1705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3888-0.7317 ( 3764 PWs) bands (ev): -14.4351 -14.4351 -14.4351 -14.4351 -14.0627 -14.0627 -14.0627 -14.0627 -13.4248 -13.4248 -13.4248 -13.4248 -13.1321 -13.1321 -13.1321 -13.1321 -12.9861 -12.9861 -12.9861 -12.9861 -6.2546 -6.2546 -6.2546 -6.2546 -1.6275 -1.6275 -1.6275 -1.6275 5.0707 5.0707 5.0707 5.0707 5.4906 5.4906 5.4906 5.4906 7.7903 7.7903 7.7903 7.7903 10.0714 10.0714 10.0714 10.0714 12.2642 12.2642 12.2643 12.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9538 ev ! total energy = -367.25208877 Ry Harris-Foulkes estimate = -367.25208877 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.71702047 Ry hartree contribution = 100.64897754 Ry xc contribution = -106.87176502 Ry ewald contribution = -208.31216335 Ry smearing contrib. (-TS) = -0.00011747 Ry convergence has been achieved in 8 iterations Writing output data file SnS.save init_run : 2.49s CPU 2.63s WALL ( 1 calls) electrons : 66.12s CPU 67.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.12s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 54.96s CPU 55.99s WALL ( 9 calls) sum_band : 10.55s CPU 10.69s 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 : 0.57s CPU 0.59s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 1520 calls) cegterg : 51.96s CPU 52.67s WALL ( 720 calls) Called by sum_band: sum_band:bec : 2.97s CPU 2.99s WALL ( 720 calls) addusdens : 0.31s CPU 0.32s WALL ( 9 calls) Called by *egterg: h_psi : 36.12s CPU 36.90s WALL ( 2529 calls) s_psi : 2.42s CPU 2.29s WALL ( 2529 calls) g_psi : 0.05s CPU 0.07s WALL ( 1729 calls) cdiaghg : 10.68s CPU 10.83s WALL ( 2369 calls) cegterg:over : 1.45s CPU 1.39s WALL ( 1729 calls) cegterg:upda : 1.15s CPU 1.10s WALL ( 1729 calls) cegterg:last : 0.44s CPU 0.47s WALL ( 720 calls) cdiaghg:chol : 0.63s CPU 0.64s WALL ( 2369 calls) cdiaghg:inve : 0.34s CPU 0.37s WALL ( 2369 calls) cdiaghg:para : 0.52s CPU 0.59s WALL ( 4738 calls) Called by h_psi: h_psi:vloc : 30.99s CPU 31.53s WALL ( 2529 calls) h_psi:vnl : 5.03s CPU 5.28s WALL ( 2529 calls) add_vuspsi : 2.53s CPU 2.70s WALL ( 2529 calls) General routines calbec : 3.22s CPU 3.31s WALL ( 3249 calls) fft : 0.05s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 34.38s CPU 34.86s WALL ( 438892 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 11.99s CPU 12.25s WALL ( 439237 calls) PWSCF : 1m13.50s CPU 1m17.46s WALL This run was terminated on: 21:17:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=