Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:55 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 32 13 4 1108 310 54 Max 33 14 5 1112 326 61 Sum 1153 497 149 39973 11459 1991 bravais-lattice index = 14 lattice parameter (alat) = 5.1476 a.u. unit-cell volume = 186.4248 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 5.147614 celldm(2)= 1.000000 celldm(3)= 1.366740 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.366740 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.731668 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Fe 8.00 55.84500 Fe( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 84 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1045240), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2090480), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.3135720), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0057143 k( 6) = ( 0.0000000 0.1000000 0.1045240), wk = 0.0114286 k( 7) = ( 0.0000000 0.1000000 0.2090480), wk = 0.0114286 k( 8) = ( 0.0000000 0.1000000 0.3135720), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0057143 k( 10) = ( 0.0000000 0.2000000 0.1045240), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 0.2090480), wk = 0.0114286 k( 12) = ( 0.0000000 0.2000000 0.3135720), wk = 0.0114286 k( 13) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0057143 k( 14) = ( 0.0000000 0.3000000 0.1045240), wk = 0.0114286 k( 15) = ( 0.0000000 0.3000000 0.2090480), wk = 0.0114286 k( 16) = ( 0.0000000 0.3000000 0.3135720), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0057143 k( 18) = ( 0.0000000 0.4000000 0.1045240), wk = 0.0114286 k( 19) = ( 0.0000000 0.4000000 0.2090480), wk = 0.0114286 k( 20) = ( 0.0000000 0.4000000 0.3135720), wk = 0.0114286 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0028571 k( 22) = ( 0.0000000 -0.5000000 0.1045240), wk = 0.0057143 k( 23) = ( 0.0000000 -0.5000000 0.2090480), wk = 0.0057143 k( 24) = ( 0.0000000 -0.5000000 0.3135720), wk = 0.0057143 k( 25) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0057143 k( 26) = ( 0.1000000 0.1000000 0.1045240), wk = 0.0114286 k( 27) = ( 0.1000000 0.1000000 0.2090480), wk = 0.0114286 k( 28) = ( 0.1000000 0.1000000 0.3135720), wk = 0.0114286 k( 29) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0114286 k( 30) = ( 0.1000000 0.2000000 0.1045240), wk = 0.0228571 k( 31) = ( 0.1000000 0.2000000 0.2090480), wk = 0.0228571 k( 32) = ( 0.1000000 0.2000000 0.3135720), wk = 0.0228571 k( 33) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0114286 k( 34) = ( 0.1000000 0.3000000 0.1045240), wk = 0.0228571 k( 35) = ( 0.1000000 0.3000000 0.2090480), wk = 0.0228571 k( 36) = ( 0.1000000 0.3000000 0.3135720), wk = 0.0228571 k( 37) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0114286 k( 38) = ( 0.1000000 0.4000000 0.1045240), wk = 0.0228571 k( 39) = ( 0.1000000 0.4000000 0.2090480), wk = 0.0228571 k( 40) = ( 0.1000000 0.4000000 0.3135720), wk = 0.0228571 k( 41) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0057143 k( 42) = ( 0.1000000 -0.5000000 0.1045240), wk = 0.0114286 k( 43) = ( 0.1000000 -0.5000000 0.2090480), wk = 0.0114286 k( 44) = ( 0.1000000 -0.5000000 0.3135720), wk = 0.0114286 k( 45) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0057143 k( 46) = ( 0.2000000 0.2000000 0.1045240), wk = 0.0114286 k( 47) = ( 0.2000000 0.2000000 0.2090480), wk = 0.0114286 k( 48) = ( 0.2000000 0.2000000 0.3135720), wk = 0.0114286 k( 49) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0114286 k( 50) = ( 0.2000000 0.3000000 0.1045240), wk = 0.0228571 k( 51) = ( 0.2000000 0.3000000 0.2090480), wk = 0.0228571 k( 52) = ( 0.2000000 0.3000000 0.3135720), wk = 0.0228571 k( 53) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0114286 k( 54) = ( 0.2000000 0.4000000 0.1045240), wk = 0.0228571 k( 55) = ( 0.2000000 0.4000000 0.2090480), wk = 0.0228571 k( 56) = ( 0.2000000 0.4000000 0.3135720), wk = 0.0228571 k( 57) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0057143 k( 58) = ( 0.2000000 -0.5000000 0.1045240), wk = 0.0114286 k( 59) = ( 0.2000000 -0.5000000 0.2090480), wk = 0.0114286 k( 60) = ( 0.2000000 -0.5000000 0.3135720), wk = 0.0114286 k( 61) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0057143 k( 62) = ( 0.3000000 0.3000000 0.1045240), wk = 0.0114286 k( 63) = ( 0.3000000 0.3000000 0.2090480), wk = 0.0114286 k( 64) = ( 0.3000000 0.3000000 0.3135720), wk = 0.0114286 k( 65) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0114286 k( 66) = ( 0.3000000 0.4000000 0.1045240), wk = 0.0228571 k( 67) = ( 0.3000000 0.4000000 0.2090480), wk = 0.0228571 k( 68) = ( 0.3000000 0.4000000 0.3135720), wk = 0.0228571 k( 69) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0057143 k( 70) = ( 0.3000000 -0.5000000 0.1045240), wk = 0.0114286 k( 71) = ( 0.3000000 -0.5000000 0.2090480), wk = 0.0114286 k( 72) = ( 0.3000000 -0.5000000 0.3135720), wk = 0.0114286 k( 73) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0057143 k( 74) = ( 0.4000000 0.4000000 0.1045240), wk = 0.0114286 k( 75) = ( 0.4000000 0.4000000 0.2090480), wk = 0.0114286 k( 76) = ( 0.4000000 0.4000000 0.3135720), wk = 0.0114286 k( 77) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0057143 k( 78) = ( 0.4000000 -0.5000000 0.1045240), wk = 0.0114286 k( 79) = ( 0.4000000 -0.5000000 0.2090480), wk = 0.0114286 k( 80) = ( 0.4000000 -0.5000000 0.3135720), wk = 0.0114286 k( 81) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014286 k( 82) = ( -0.5000000 -0.5000000 0.1045240), wk = 0.0028571 k( 83) = ( -0.5000000 -0.5000000 0.2090480), wk = 0.0028571 k( 84) = ( -0.5000000 -0.5000000 0.3135720), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0057143 k( 6) = ( 0.0000000 0.1000000 0.1428571), wk = 0.0114286 k( 7) = ( 0.0000000 0.1000000 0.2857143), wk = 0.0114286 k( 8) = ( 0.0000000 0.1000000 0.4285714), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0057143 k( 10) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0114286 k( 12) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0114286 k( 13) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0057143 k( 14) = ( 0.0000000 0.3000000 0.1428571), wk = 0.0114286 k( 15) = ( 0.0000000 0.3000000 0.2857143), wk = 0.0114286 k( 16) = ( 0.0000000 0.3000000 0.4285714), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0057143 k( 18) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0114286 k( 19) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0114286 k( 20) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0114286 k( 21) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0028571 k( 22) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0057143 k( 23) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0057143 k( 24) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0057143 k( 25) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0057143 k( 26) = ( 0.1000000 0.1000000 0.1428571), wk = 0.0114286 k( 27) = ( 0.1000000 0.1000000 0.2857143), wk = 0.0114286 k( 28) = ( 0.1000000 0.1000000 0.4285714), wk = 0.0114286 k( 29) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0114286 k( 30) = ( 0.1000000 0.2000000 0.1428571), wk = 0.0228571 k( 31) = ( 0.1000000 0.2000000 0.2857143), wk = 0.0228571 k( 32) = ( 0.1000000 0.2000000 0.4285714), wk = 0.0228571 k( 33) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0114286 k( 34) = ( 0.1000000 0.3000000 0.1428571), wk = 0.0228571 k( 35) = ( 0.1000000 0.3000000 0.2857143), wk = 0.0228571 k( 36) = ( 0.1000000 0.3000000 0.4285714), wk = 0.0228571 k( 37) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0114286 k( 38) = ( 0.1000000 0.4000000 0.1428571), wk = 0.0228571 k( 39) = ( 0.1000000 0.4000000 0.2857143), wk = 0.0228571 k( 40) = ( 0.1000000 0.4000000 0.4285714), wk = 0.0228571 k( 41) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0057143 k( 42) = ( 0.1000000 -0.5000000 0.1428571), wk = 0.0114286 k( 43) = ( 0.1000000 -0.5000000 0.2857143), wk = 0.0114286 k( 44) = ( 0.1000000 -0.5000000 0.4285714), wk = 0.0114286 k( 45) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0057143 k( 46) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0114286 k( 47) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0114286 k( 48) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0114286 k( 49) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0114286 k( 50) = ( 0.2000000 0.3000000 0.1428571), wk = 0.0228571 k( 51) = ( 0.2000000 0.3000000 0.2857143), wk = 0.0228571 k( 52) = ( 0.2000000 0.3000000 0.4285714), wk = 0.0228571 k( 53) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0114286 k( 54) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0228571 k( 55) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0228571 k( 56) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0228571 k( 57) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0057143 k( 58) = ( 0.2000000 -0.5000000 0.1428571), wk = 0.0114286 k( 59) = ( 0.2000000 -0.5000000 0.2857143), wk = 0.0114286 k( 60) = ( 0.2000000 -0.5000000 0.4285714), wk = 0.0114286 k( 61) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0057143 k( 62) = ( 0.3000000 0.3000000 0.1428571), wk = 0.0114286 k( 63) = ( 0.3000000 0.3000000 0.2857143), wk = 0.0114286 k( 64) = ( 0.3000000 0.3000000 0.4285714), wk = 0.0114286 k( 65) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0114286 k( 66) = ( 0.3000000 0.4000000 0.1428571), wk = 0.0228571 k( 67) = ( 0.3000000 0.4000000 0.2857143), wk = 0.0228571 k( 68) = ( 0.3000000 0.4000000 0.4285714), wk = 0.0228571 k( 69) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0057143 k( 70) = ( 0.3000000 -0.5000000 0.1428571), wk = 0.0114286 k( 71) = ( 0.3000000 -0.5000000 0.2857143), wk = 0.0114286 k( 72) = ( 0.3000000 -0.5000000 0.4285714), wk = 0.0114286 k( 73) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0057143 k( 74) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0114286 k( 75) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0114286 k( 76) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0114286 k( 77) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0057143 k( 78) = ( 0.4000000 -0.5000000 0.1428571), wk = 0.0114286 k( 79) = ( 0.4000000 -0.5000000 0.2857143), wk = 0.0114286 k( 80) = ( 0.4000000 -0.5000000 0.4285714), wk = 0.0114286 k( 81) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0014286 k( 82) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0028571 k( 83) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0028571 k( 84) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0028571 Dense grid: 39973 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 11459 G-vectors FFT dimensions: ( 25, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 96, 34) NL pseudopotentials 0.05 Mb ( 48, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1112) G-vector shells 0.00 Mb ( 554) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 96, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 68, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 25.99908, renormalised to 26.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 29.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 6.0 secs total energy = -320.05917267 Ry Harris-Foulkes estimate = -320.72464863 Ry estimated scf accuracy < 0.76921894 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 3.3 total cpu time spent up to now is 9.4 secs total energy = -319.36745380 Ry Harris-Foulkes estimate = -324.05586787 Ry estimated scf accuracy < 24.70647107 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 2.7 total cpu time spent up to now is 12.5 secs total energy = -320.65379173 Ry Harris-Foulkes estimate = -320.66727075 Ry estimated scf accuracy < 0.07296112 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 1.4 total cpu time spent up to now is 14.7 secs total energy = -320.65893019 Ry Harris-Foulkes estimate = -320.65956928 Ry estimated scf accuracy < 0.00490669 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17.4 secs total energy = -320.65949344 Ry Harris-Foulkes estimate = -320.65955189 Ry estimated scf accuracy < 0.00019925 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-07, avg # of iterations = 3.2 total cpu time spent up to now is 20.5 secs total energy = -320.65950409 Ry Harris-Foulkes estimate = -320.65957094 Ry estimated scf accuracy < 0.00047971 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 22.6 secs total energy = -320.65953882 Ry Harris-Foulkes estimate = -320.65954022 Ry estimated scf accuracy < 0.00000803 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 1.9 total cpu time spent up to now is 24.9 secs total energy = -320.65953986 Ry Harris-Foulkes estimate = -320.65953997 Ry estimated scf accuracy < 0.00000092 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 27.3 secs total energy = -320.65953995 Ry Harris-Foulkes estimate = -320.65953995 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-11, avg # of iterations = 3.3 total cpu time spent up to now is 30.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1465 PWs) bands (ev): -68.6782 -68.6782 -37.4080 -37.4080 -32.9729 -32.9729 -32.8486 -32.8486 8.3834 8.3834 10.9286 10.9286 11.0501 11.0501 13.4153 13.4153 13.5678 13.5678 14.5700 14.5700 14.7918 14.7918 15.6490 15.6490 16.4668 16.4668 16.6116 16.6116 16.7416 16.7416 19.2531 19.2531 26.5154 26.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1045 ( 1433 PWs) bands (ev): -68.6781 -68.6781 -37.4083 -37.4083 -32.9738 -32.9738 -32.8486 -32.8486 8.6369 8.6369 11.0126 11.0126 11.1068 11.1068 13.4777 13.4777 13.6343 13.6343 14.4955 14.4955 14.8063 14.8063 15.5362 15.5362 16.4186 16.4186 16.4443 16.4443 16.5846 16.5846 18.1709 18.1709 27.8957 27.8957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2090 ( 1405 PWs) bands (ev): -68.6779 -68.6779 -37.4090 -37.4090 -32.9761 -32.9761 -32.8486 -32.8486 9.3465 9.3465 11.2028 11.2028 11.2453 11.2453 13.6357 13.6357 13.8094 13.8094 14.2953 14.2953 14.8674 14.8674 15.1390 15.1390 16.0408 16.0408 16.1456 16.1456 16.3672 16.3672 16.3772 16.3772 30.3040 30.3042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9567 0.9567 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3136 ( 1410 PWs) bands (ev): -68.6778 -68.6778 -37.4097 -37.4097 -32.9779 -32.9779 -32.8486 -32.8486 10.2404 10.2404 11.3042 11.3042 11.3700 11.3700 13.7292 13.7292 13.9948 13.9948 14.1121 14.1121 14.2579 14.2579 14.9326 14.9326 15.4900 15.4900 15.7583 15.7583 15.8032 15.8032 16.2931 16.2931 32.2171 32.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000-0.0000 ( 1439 PWs) bands (ev): -68.6761 -68.6761 -37.4131 -37.4131 -32.9760 -32.9760 -32.8598 -32.8598 8.6174 8.6174 11.0434 11.0434 11.2013 11.2013 13.3195 13.3195 13.5747 13.5747 14.5765 14.5765 14.7380 14.7380 15.6492 15.6492 16.1441 16.1441 16.3679 16.3679 16.6292 16.6292 20.0690 20.0690 26.5260 26.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.1045 ( 1427 PWs) bands (ev): -68.6761 -68.6761 -37.4134 -37.4134 -32.9769 -32.9769 -32.8598 -32.8598 8.8640 8.8640 11.1191 11.1191 11.2645 11.2645 13.3565 13.3565 13.6186 13.6186 14.5592 14.5592 14.7185 14.7185 15.5292 15.5292 15.9509 15.9509 16.2501 16.2501 16.5843 16.5843 18.9763 18.9763 27.6622 27.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1000 0.2090 ( 1415 PWs) bands (ev): -68.6759 -68.6759 -37.4141 -37.4141 -32.9791 -32.9791 -32.8598 -32.8598 9.5534 9.5534 11.2774 11.2774 11.4248 11.4248 13.4315 13.4315 13.7376 13.7376 14.4636 14.4636 14.7151 14.7151 15.0145 15.0145 15.6244 15.6244 16.0279 16.0279 16.4531 16.4531 17.2266 17.2266 28.7608 28.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9827 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.3136 ( 1412 PWs) bands (ev): -68.6758 -68.6758 -37.4146 -37.4146 -32.9808 -32.9808 -32.8598 -32.8598 10.4321 10.4321 11.3535 11.3535 11.5213 11.5213 13.4961 13.4961 13.8422 13.8422 14.1400 14.1400 14.4094 14.4094 14.6805 14.6805 15.5799 15.5799 15.9159 15.9159 16.0977 16.0977 16.3234 16.3234 30.1737 30.1737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2521 0.2521 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 1427 PWs) bands (ev): -68.6709 -68.6709 -37.4266 -37.4266 -32.9906 -32.9906 -32.8823 -32.8823 9.2761 9.2761 11.2823 11.2823 11.6935 11.6935 12.9543 12.9543 13.7164 13.7164 14.3562 14.3562 14.7849 14.7849 15.3949 15.3949 15.7210 15.7210 16.0986 16.0986 16.4695 16.4695 21.7158 21.7158 24.6241 24.6241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2403 0.2403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1045 ( 1432 PWs) bands (ev): -68.6709 -68.6709 -37.4268 -37.4268 -32.9913 -32.9913 -32.8823 -32.8823 9.4907 9.4907 11.3300 11.3300 11.7791 11.7791 12.9654 12.9654 13.6954 13.6954 14.3833 14.3833 14.7562 14.7562 15.2131 15.2131 15.6681 15.6681 15.9894 15.9894 16.5360 16.5360 20.3704 20.3704 25.0181 25.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2090 ( 1429 PWs) bands (ev): -68.6708 -68.6708 -37.4274 -37.4274 -32.9931 -32.9931 -32.8824 -32.8824 10.0726 10.0726 11.4049 11.4049 11.9991 11.9991 13.0148 13.0148 13.6957 13.6957 14.3402 14.3402 14.6773 14.6773 14.7568 14.7568 15.6053 15.6053 15.9519 15.9519 16.5332 16.5332 18.3010 18.3010 26.0179 26.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2000 0.3136 ( 1426 PWs) bands (ev): -68.6707 -68.6707 -37.4279 -37.4279 -32.9945 -32.9945 -32.8824 -32.8824 10.7844 10.7844 11.3419 11.3419 12.1277 12.1277 13.3044 13.3044 13.7491 13.7491 14.0652 14.0652 14.1853 14.1853 14.6559 14.6559 15.8413 15.8413 16.1190 16.1190 16.3817 16.3817 16.7167 16.7167 27.3675 27.3675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0656 0.0656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000-0.0000 ( 1434 PWs) bands (ev): -68.6645 -68.6645 -37.4436 -37.4436 -33.0221 -33.0221 -32.8956 -32.8956 10.2176 10.2176 11.6052 11.6052 12.3002 12.3002 12.5567 12.5567 13.8855 13.8855 14.0867 14.0867 14.7455 14.7455 14.8376 14.8376 15.8073 15.8073 16.0493 16.0493 16.2474 16.2474 21.9808 21.9808 23.6778 23.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9221 0.9221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000 0.1045 ( 1436 PWs) bands (ev): -68.6644 -68.6644 -37.4438 -37.4438 -33.0226 -33.0226 -32.8957 -32.8957 10.3361 10.3361 11.5873 11.5873 12.3014 12.3014 12.7667 12.7667 13.7427 13.7427 14.1258 14.1258 14.7143 14.7143 14.8328 14.8328 15.7895 15.7895 15.9829 15.9829 16.3809 16.3809 21.3565 21.3565 22.9376 22.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.2090 ( 1428 PWs) bands (ev): -68.6643 -68.6643 -37.4443 -37.4443 -33.0237 -33.0237 -32.8960 -32.8960 10.6104 10.6104 11.4480 11.4480 12.6150 12.6150 13.1461 13.1461 13.6020 13.6020 14.0023 14.0023 14.6044 14.6044 14.8511 14.8511 15.8505 15.8505 15.9745 15.9745 16.5165 16.5165 19.2009 19.2009 23.5970 23.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000 0.3136 ( 1429 PWs) bands (ev): -68.6643 -68.6643 -37.4447 -37.4447 -33.0246 -33.0246 -32.8962 -32.8962 10.8946 10.8946 11.2236 11.2236 13.0922 13.0922 13.4499 13.4499 13.6649 13.6649 13.8188 13.8188 14.3724 14.3724 14.8736 14.8736 16.1145 16.1145 16.2654 16.2654 16.4700 16.4700 17.2841 17.2841 24.8170 24.8170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0890 0.0890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 1426 PWs) bands (ev): -68.6592 -68.6592 -37.4578 -37.4578 -33.0547 -33.0547 -32.8984 -32.8984 11.1275 11.1275 11.9614 11.9614 12.1416 12.1416 12.8852 12.8852 13.7219 13.7219 14.2234 14.2234 14.5087 14.5087 14.6009 14.6009 15.5983 15.5983 16.0254 16.0254 16.7374 16.7374 19.6884 19.6884 25.8025 25.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1045 ( 1428 PWs) bands (ev): -68.6592 -68.6592 -37.4579 -37.4579 -33.0550 -33.0550 -32.8986 -32.8986 11.0712 11.0712 11.6589 11.6589 12.3275 12.3275 13.3483 13.3483 13.6180 13.6180 14.0988 14.0988 14.5714 14.5714 14.6722 14.6722 15.7321 15.7321 16.1773 16.1773 16.6416 16.6416 19.6342 19.6342 23.9801 23.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2090 ( 1433 PWs) bands (ev): -68.6591 -68.6591 -37.4583 -37.4583 -33.0557 -33.0557 -32.8990 -32.8990 10.8889 10.8889 11.3629 11.3629 12.7760 12.7760 13.4169 13.4169 13.8270 13.8270 14.2405 14.2405 14.6781 14.6781 14.9258 14.9258 16.0493 16.0493 16.3750 16.3750 16.4215 16.4215 18.9915 18.9915 22.7155 22.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9221 0.9221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3136 ( 1441 PWs) bands (ev): -68.6591 -68.6591 -37.4586 -37.4586 -33.0563 -33.0563 -32.8994 -32.8994 10.7225 10.7225 11.2368 11.2368 13.1831 13.1831 13.3251 13.3251 13.6622 13.6622 14.7375 14.7375 14.9075 14.9075 15.4679 15.4679 16.2521 16.2521 16.3661 16.3661 16.5166 16.5166 17.5006 17.5006 23.0140 23.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0000 ( 1432 PWs) bands (ev): -68.6572 -68.6572 -37.4633 -37.4633 -33.0681 -33.0681 -32.8985 -32.8985 11.4873 11.4873 11.9626 11.9626 12.3207 12.3207 12.9536 12.9536 13.6280 13.6280 14.3330 14.3330 14.3999 14.3999 14.5304 14.5304 15.5228 15.5228 15.9235 15.9235 17.9087 17.9087 17.9216 17.9216 27.5974 27.5974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.1045 ( 1432 PWs) bands (ev): -68.6572 -68.6572 -37.4634 -37.4634 -33.0683 -33.0683 -32.8986 -32.8986 11.4280 11.4280 11.5067 11.5067 12.4503 12.4503 13.5136 13.5136 13.6558 13.6558 14.1241 14.1241 14.5469 14.5469 14.6002 14.6002 15.7591 15.7591 16.0554 16.0554 17.8071 17.8071 17.8540 17.8540 25.7254 25.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8831 0.8831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2090 ( 1436 PWs) bands (ev): -68.6572 -68.6572 -37.4637 -37.4637 -33.0689 -33.0689 -32.8991 -32.8991 10.9312 10.9312 11.3403 11.3403 12.8483 12.8483 13.3355 13.3355 13.7957 13.7957 14.6409 14.6409 14.8795 14.8795 14.9707 14.9707 16.1457 16.1457 16.3237 16.3237 17.4001 17.4001 17.6135 17.6135 23.7912 23.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3136 ( 1440 PWs) bands (ev): -68.6571 -68.6571 -37.4640 -37.4640 -33.0693 -33.0693 -32.8994 -32.8994 10.6308 10.6308 11.2529 11.2529 13.1454 13.1454 13.2527 13.2527 13.6247 13.6247 14.8227 14.8227 15.6482 15.6482 16.0125 16.0125 16.3917 16.3917 16.5099 16.5099 16.6358 16.6358 17.0196 17.0196 22.7437 22.7437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000-0.0000 ( 1437 PWs) bands (ev): -68.6742 -68.6742 -37.4181 -37.4181 -32.9779 -32.9779 -32.8722 -32.8722 8.8477 8.8477 11.1922 11.1922 11.3126 11.3126 13.2527 13.2527 13.5202 13.5202 14.4938 14.4938 14.7649 14.7649 15.6604 15.6604 15.7805 15.7805 16.2615 16.2615 16.6766 16.6766 20.6674 20.6674 26.5403 26.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.1045 ( 1428 PWs) bands (ev): -68.6741 -68.6741 -37.4184 -37.4184 -32.9788 -32.9788 -32.8722 -32.8722 9.0887 9.0887 11.2792 11.2792 11.3633 11.3633 13.2832 13.2832 13.5273 13.5273 14.4982 14.4982 14.7200 14.7200 15.4574 15.4574 15.7335 15.7335 16.2749 16.2749 16.5062 16.5062 19.5254 19.5254 27.8148 27.8149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.2090 ( 1432 PWs) bands (ev): -68.6740 -68.6740 -37.4191 -37.4191 -32.9809 -32.9809 -32.8721 -32.8721 9.7620 9.7620 11.4614 11.4614 11.4891 11.4891 13.3391 13.3391 13.5557 13.5557 14.4279 14.4279 14.6436 14.6436 14.9671 14.9671 15.7096 15.7096 16.0992 16.0992 16.2175 16.2175 17.7534 17.7534 28.9030 28.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2314 0.2314 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.3136 ( 1425 PWs) bands (ev): -68.6739 -68.6739 -37.4196 -37.4196 -32.9826 -32.9826 -32.8720 -32.8720 10.6388 10.6388 11.4653 11.4653 11.6000 11.6000 13.3528 13.3528 13.6518 13.6518 14.0849 14.0849 14.5115 14.5115 14.6541 14.6541 15.6986 15.6986 15.7639 15.7639 16.2156 16.2156 16.6567 16.6567 30.2346 30.2346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000-0.0000 ( 1433 PWs) bands (ev): -68.6689 -68.6689 -37.4314 -37.4314 -32.9894 -32.9894 -32.8974 -32.8974 9.4916 9.4916 11.4479 11.4479 11.7646 11.7646 12.9125 12.9125 13.5266 13.5266 14.2061 14.2061 14.8960 14.8960 15.2874 15.2874 15.7413 15.7413 16.0157 16.0157 16.5865 16.5865 22.0943 22.0943 24.9059 24.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.1045 ( 1423 PWs) bands (ev): -68.6689 -68.6689 -37.4317 -37.4317 -32.9902 -32.9902 -32.8974 -32.8974 9.7048 9.7048 11.5079 11.5079 11.8384 11.8384 12.9216 12.9216 13.4830 13.4830 14.1677 14.1677 14.8678 14.8678 15.2185 15.2185 15.7224 15.7224 16.0042 16.0042 16.5012 16.5012 20.7154 20.7154 25.2758 25.2758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.2090 ( 1428 PWs) bands (ev): -68.6688 -68.6688 -37.4323 -37.4323 -32.9920 -32.9920 -32.8974 -32.8974 10.2824 10.2824 11.5970 11.5970 12.0363 12.0363 12.9625 12.9625 13.4346 13.4346 14.0270 14.0270 14.7813 14.7813 14.9826 14.9826 15.6799 15.6799 16.0590 16.0590 16.3145 16.3145 18.6793 18.6793 26.2395 26.2395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8524 0.8524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.3136 ( 1424 PWs) bands (ev): -68.6687 -68.6687 -37.4327 -37.4327 -32.9935 -32.9935 -32.8974 -32.8974 11.0041 11.0041 11.5083 11.5083 12.1429 12.1429 13.1672 13.1672 13.5133 13.5133 13.9052 13.9052 14.2786 14.2786 14.8975 14.8975 15.6846 15.6846 15.9830 15.9830 16.4650 16.4650 17.2244 17.2244 27.5427 27.5427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.3000-0.0000 ( 1426 PWs) bands (ev): -68.6625 -68.6625 -37.4483 -37.4483 -33.0196 -33.0196 -32.9119 -32.9119 10.4011 10.4011 11.7569 11.7569 12.2870 12.2870 12.5130 12.5130 13.5418 13.5418 13.9197 13.9197 14.9366 14.9366 15.0690 15.0690 15.7694 15.7694 16.0477 16.0477 16.3748 16.3748 22.2190 22.2190 23.9349 23.9349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9301 0.9301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.1045 ( 1431 PWs) bands (ev): -68.6625 -68.6625 -37.4485 -37.4485 -33.0201 -33.0201 -32.9120 -32.9120 10.5250 10.5250 11.7606 11.7606 12.2818 12.2818 12.6821 12.6821 13.4747 13.4747 13.8779 13.8779 14.8641 14.8641 15.1445 15.1445 15.8119 15.8119 15.9907 15.9907 16.4016 16.4016 21.6838 21.6838 23.0663 23.0663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.2090 ( 1430 PWs) bands (ev): -68.6624 -68.6624 -37.4490 -37.4490 -33.0212 -33.0212 -32.9123 -32.9123 10.7997 10.7997 11.6432 11.6432 12.5909 12.5909 12.9918 12.9918 13.3968 13.3968 13.7662 13.7662 14.7406 14.7406 15.0948 15.0948 15.7896 15.7896 16.1965 16.1965 16.3898 16.3898 19.5654 19.5654 23.7434 23.7434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.3136 ( 1427 PWs) bands (ev): -68.6623 -68.6623 -37.4494 -37.4494 -33.0221 -33.0221 -32.9125 -32.9125 11.0412 11.0412 11.4646 11.4646 12.9872 12.9872 13.3028 13.3028 13.5116 13.5116 13.6987 13.6987 14.4205 14.4205 15.0339 15.0339 15.8354 15.8354 16.1793 16.1793 16.7802 16.7802 17.8015 17.8015 24.9598 24.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000-0.0000 ( 1427 PWs) bands (ev): -68.6573 -68.6573 -37.4623 -37.4623 -33.0525 -33.0525 -32.9143 -32.9143 11.2999 11.2999 12.0106 12.0106 12.1335 12.1335 12.6029 12.6029 13.5274 13.5274 13.8480 13.8480 14.9365 14.9365 15.0952 15.0952 15.6276 15.6276 16.1264 16.1264 16.7289 16.7289 19.8544 19.8544 25.9903 25.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000 0.1045 ( 1433 PWs) bands (ev): -68.6572 -68.6572 -37.4625 -37.4625 -33.0528 -33.0528 -32.9145 -32.9145 11.2221 11.2221 11.8021 11.8021 12.2979 12.2979 12.8499 12.8499 13.5104 13.5104 13.9530 13.9530 14.8549 14.8549 15.0300 15.0300 15.8615 15.8615 16.2386 16.2386 16.6556 16.6556 19.8720 19.8720 24.0825 24.0825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000 0.2090 ( 1431 PWs) bands (ev): -68.6572 -68.6572 -37.4628 -37.4628 -33.0535 -33.0535 -32.9149 -32.9149 11.0061 11.0061 11.6006 11.6006 12.7411 12.7411 13.0497 13.0497 13.5005 13.5005 14.3304 14.3304 14.7775 14.7775 15.0132 15.0132 16.1658 16.1658 16.4379 16.4379 16.5640 16.5640 19.4272 19.4272 22.7461 22.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000 0.3136 ( 1434 PWs) bands (ev): -68.6571 -68.6571 -37.4632 -37.4632 -33.0541 -33.0541 -32.9153 -32.9153 10.8380 10.8380 11.5012 11.5012 12.9832 12.9832 13.2394 13.2394 13.5224 13.5224 14.7471 14.7471 14.8441 14.8441 15.1220 15.1220 16.0405 16.0405 16.3984 16.3984 17.1205 17.1205 18.1678 18.1678 23.0681 23.0681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9576 0.9576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.0000 ( 1422 PWs) bands (ev): -68.6552 -68.6552 -37.4677 -37.4677 -33.0661 -33.0661 -32.9140 -32.9140 11.7249 11.7249 11.9350 11.9350 12.2823 12.2823 12.4960 12.4960 13.5134 13.5134 13.8509 13.8509 14.9850 14.9850 15.1616 15.1616 15.5832 15.5832 15.9962 15.9962 17.9636 17.9636 17.9902 17.9902 27.7922 27.7922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.1045 ( 1436 PWs) bands (ev): -68.6553 -68.6553 -37.4679 -37.4679 -33.0663 -33.0663 -32.9142 -32.9142 11.4829 11.4829 11.7252 11.7252 12.4127 12.4127 12.8126 12.8126 13.5546 13.5546 14.0601 14.0601 14.9229 14.9229 14.9548 14.9548 15.9002 15.9002 16.1768 16.1768 17.9385 17.9385 17.9622 17.9622 25.8313 25.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.2090 ( 1430 PWs) bands (ev): -68.6552 -68.6552 -37.4682 -37.4682 -33.0668 -33.0668 -32.9147 -32.9147 11.0083 11.0083 11.6091 11.6091 12.8110 12.8110 12.9558 12.9558 13.5575 13.5575 14.6807 14.6807 14.8694 14.8694 14.9949 14.9949 16.1810 16.1810 16.4801 16.4801 17.8094 17.8094 17.9250 17.9250 23.8725 23.8725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.3136 ( 1432 PWs) bands (ev): -68.6552 -68.6552 -37.4685 -37.4685 -33.0673 -33.0673 -32.9151 -32.9151 10.7426 10.7426 11.5190 11.5190 12.9043 12.9043 13.2065 13.2065 13.5220 13.5220 14.9464 14.9464 15.1595 15.1595 15.4850 15.4850 16.0599 16.0599 16.5774 16.5774 17.6848 17.6848 17.8824 17.8824 22.7711 22.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8439 0.8439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 1423 PWs) bands (ev): -68.6637 -68.6637 -37.4444 -37.4444 -32.9904 -32.9904 -32.9328 -32.9328 10.0700 10.0700 11.7591 11.7591 12.0809 12.0809 12.7362 12.7362 13.1248 13.1248 13.9339 13.9339 15.1273 15.1273 15.2433 15.2433 15.7400 15.7400 15.9012 15.9012 16.6806 16.6806 23.1412 23.1412 25.0602 25.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.1045 ( 1431 PWs) bands (ev): -68.6637 -68.6637 -37.4446 -37.4446 -32.9912 -32.9912 -32.9328 -32.9328 10.2693 10.2693 11.8648 11.8648 12.1114 12.1114 12.7548 12.7548 13.0408 13.0408 13.8377 13.8377 15.1234 15.1234 15.2491 15.2491 15.7604 15.7604 15.9750 15.9750 16.5025 16.5025 21.5982 21.5982 25.4496 25.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.2090 ( 1427 PWs) bands (ev): -68.6636 -68.6636 -37.4452 -37.4452 -32.9930 -32.9930 -32.9326 -32.9326 10.7903 10.7903 12.0653 12.0653 12.1918 12.1918 12.7898 12.7898 12.9847 12.9847 13.6583 13.6583 14.9831 14.9831 15.1644 15.1644 15.7412 15.7412 16.0936 16.0936 16.3303 16.3303 19.4864 19.4864 26.4905 26.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3128 0.3128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3136 ( 1425 PWs) bands (ev): -68.6636 -68.6636 -37.4456 -37.4456 -32.9944 -32.9944 -32.9324 -32.9324 11.3652 11.3652 12.0156 12.0156 12.2504 12.2504 12.8272 12.8272 13.3158 13.3158 13.6314 13.6314 14.3682 14.3682 15.2562 15.2562 15.6280 15.6280 15.7049 15.7049 16.9680 16.9680 17.9331 17.9331 27.8345 27.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3000-0.0000 ( 1431 PWs) bands (ev): -68.6573 -68.6573 -37.4608 -37.4608 -33.0130 -33.0130 -32.9541 -32.9541 10.8076 10.8076 11.9232 11.9232 12.3220 12.3220 12.5737 12.5737 12.8985 12.8985 13.9237 13.9237 15.2973 15.2973 15.3906 15.3906 15.7173 15.7173 16.0532 16.0532 16.5957 16.5957 22.7274 22.7274 24.6782 24.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8986 0.8986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.1045 ( 1428 PWs) bands (ev): -68.6573 -68.6573 -37.4610 -37.4610 -33.0135 -33.0135 -32.9543 -32.9543 10.9447 10.9447 12.0303 12.0303 12.3225 12.3225 12.5776 12.5776 12.8897 12.8897 13.8258 13.8258 15.2122 15.2122 15.4152 15.4152 15.8580 15.8580 16.1125 16.1125 16.4719 16.4719 22.5222 22.5222 23.3719 23.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1018 0.1018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.2090 ( 1419 PWs) bands (ev): -68.6572 -68.6572 -37.4615 -37.4615 -33.0147 -33.0147 -32.9546 -32.9546 11.2132 11.2132 12.1328 12.1328 12.5033 12.5033 12.6866 12.6866 12.9224 12.9224 13.6810 13.6810 14.9806 14.9806 15.3781 15.3781 15.7553 15.7553 16.2040 16.2040 16.6929 16.6929 20.4077 20.4077 24.1438 24.1438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.3136 ( 1420 PWs) bands (ev): -68.6572 -68.6572 -37.4619 -37.4619 -33.0156 -33.0156 -32.9548 -32.9548 11.3554 11.3554 12.1115 12.1115 12.6634 12.6634 12.8214 12.8214 13.4126 13.4126 13.6414 13.6414 14.4577 14.4577 15.3559 15.3559 15.6575 15.6575 15.9397 15.9397 17.5252 17.5252 18.6857 18.6857 25.3801 25.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000-0.0000 ( 1435 PWs) bands (ev): -68.6522 -68.6522 -37.4744 -37.4744 -33.0474 -33.0474 -32.9545 -32.9545 11.4164 11.4164 11.8733 11.8733 12.0744 12.0744 12.6599 12.6599 12.8531 12.8531 14.3281 14.3281 15.4681 15.4681 15.6260 15.6260 15.7722 15.7722 16.3751 16.3751 16.6986 16.6986 20.2551 20.2551 26.5108 26.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1045 ( 1429 PWs) bands (ev): -68.6521 -68.6521 -37.4746 -37.4746 -33.0477 -33.0477 -32.9548 -32.9548 11.3639 11.3639 11.9976 11.9976 12.1827 12.1827 12.5845 12.5845 12.9264 12.9264 14.3280 14.3280 15.2486 15.2486 15.4088 15.4088 16.1719 16.1719 16.4173 16.4173 16.7432 16.7432 20.4562 20.4562 24.4093 24.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2090 ( 1429 PWs) bands (ev): -68.6520 -68.6520 -37.4750 -37.4750 -33.0483 -33.0483 -32.9555 -32.9555 11.2365 11.2365 12.1265 12.1265 12.4165 12.4165 12.7597 12.7597 12.9918 12.9918 14.4110 14.4110 14.8972 14.8972 15.3277 15.3277 16.0639 16.0639 16.4747 16.4747 17.3239 17.3239 20.4992 20.4992 22.8547 22.8547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8019 0.8019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3136 ( 1419 PWs) bands (ev): -68.6520 -68.6520 -37.4753 -37.4753 -33.0489 -33.0489 -32.9560 -32.9560 11.1377 11.1377 12.1321 12.1321 12.4808 12.4808 12.8907 12.8907 13.4937 13.4937 14.5176 14.5176 14.5851 14.5851 15.3087 15.3087 15.8350 15.8350 16.3558 16.3558 18.2482 18.2482 19.4082 19.4082 23.2671 23.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.0000 ( 1428 PWs) bands (ev): -68.6501 -68.6501 -37.4797 -37.4797 -33.0617 -33.0617 -32.9533 -32.9533 11.6482 11.6482 11.7846 11.7846 12.0241 12.0241 12.6420 12.6420 12.8585 12.8585 14.4759 14.4759 15.6699 15.6699 15.7381 15.7381 15.8283 15.8283 16.1902 16.1902 18.1245 18.1245 18.1736 18.1736 28.1841 28.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.1045 ( 1424 PWs) bands (ev): -68.6501 -68.6501 -37.4798 -37.4798 -33.0619 -33.0619 -32.9536 -32.9536 11.4214 11.4214 12.0000 12.0000 12.1584 12.1584 12.5894 12.5894 12.9490 12.9490 14.5374 14.5374 15.2673 15.2673 15.4754 15.4754 16.1494 16.1494 16.4444 16.4444 18.2867 18.2867 18.3366 18.3366 26.0876 26.0876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.2090 ( 1428 PWs) bands (ev): -68.6501 -68.6501 -37.4802 -37.4802 -33.0625 -33.0625 -32.9544 -32.9544 11.1789 11.1789 12.1504 12.1504 12.3129 12.3129 12.8052 12.8052 13.0778 13.0778 14.7241 14.7241 14.8554 14.8554 15.3260 15.3260 16.1661 16.1661 16.6097 16.6097 18.7370 18.7370 18.8052 18.8052 24.1303 24.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.3136 ( 1418 PWs) bands (ev): -68.6500 -68.6500 -37.4806 -37.4806 -33.0629 -33.0629 -32.9549 -32.9549 11.0382 11.0382 12.1533 12.1533 12.3534 12.3534 12.9283 12.9283 13.5259 13.5259 14.5607 14.5607 14.9751 14.9751 15.3019 15.3019 15.9540 15.9540 16.5516 16.5516 19.1379 19.1379 19.3734 19.3734 22.8806 22.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3000-0.0000 ( 1419 PWs) bands (ev): -68.6509 -68.6509 -37.4766 -37.4766 -33.0064 -33.0064 -33.0038 -33.0038 11.0826 11.0826 11.7979 11.7979 12.1376 12.1376 12.3163 12.3163 13.3394 13.3394 14.4061 14.4061 15.6478 15.6478 15.7211 15.7211 15.7643 15.7643 16.1296 16.1296 16.6949 16.6949 22.4667 22.4667 25.7960 25.7960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.1045 ( 1418 PWs) bands (ev): -68.6509 -68.6509 -37.4768 -37.4768 -33.0066 -33.0066 -33.0043 -33.0043 11.2048 11.2048 11.9250 11.9250 12.1969 12.1969 12.2946 12.2946 13.3244 13.3244 14.1686 14.1686 15.4328 15.4328 15.7189 15.7189 15.9303 15.9303 16.4512 16.4512 16.5159 16.5159 22.9219 22.9219 23.7401 23.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.2090 ( 1419 PWs) bands (ev): -68.6508 -68.6508 -37.4773 -37.4773 -33.0074 -33.0074 -33.0050 -33.0050 11.4433 11.4433 12.0617 12.0617 12.2816 12.2816 12.6171 12.6171 13.2804 13.2804 13.8497 13.8497 15.0828 15.0828 15.6680 15.6680 15.8222 15.8222 16.1833 16.1833 17.3235 17.3235 21.4509 21.4509 24.1052 24.1052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.3000 0.3136 ( 1417 PWs) bands (ev): -68.6508 -68.6508 -37.4777 -37.4777 -33.0085 -33.0085 -33.0052 -33.0052 11.5860 11.5860 12.0484 12.0484 12.3689 12.3689 13.2250 13.2250 13.3681 13.3681 13.7608 13.7608 14.4374 14.4374 15.5845 15.5845 15.6994 15.6994 15.9930 15.9930 18.3713 18.3713 19.6785 19.6785 25.6650 25.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000-0.0000 ( 1415 PWs) bands (ev): -68.6458 -68.6458 -37.4897 -37.4897 -33.0462 -33.0462 -32.9981 -32.9981 11.0588 11.0588 11.7019 11.7019 11.9009 11.9009 12.1215 12.1215 13.8520 13.8520 15.2091 15.2091 15.7705 15.7705 16.0409 16.0409 16.1428 16.1428 16.6125 16.6125 16.6483 16.6483 20.5556 20.5556 26.5539 26.5539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9562 0.9562 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000 0.1045 ( 1424 PWs) bands (ev): -68.6458 -68.6458 -37.4899 -37.4899 -33.0463 -33.0463 -32.9987 -32.9987 11.1300 11.1300 11.7636 11.7636 12.0394 12.0394 12.1771 12.1771 13.7840 13.7840 14.8882 14.8882 15.5230 15.5230 15.8379 15.8379 16.2852 16.2852 16.5595 16.5595 17.1670 17.1670 20.9901 20.9901 25.0355 25.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.4000 0.2090 ( 1419 PWs) bands (ev): -68.6457 -68.6457 -37.4904 -37.4904 -33.0467 -33.0467 -32.9999 -32.9999 11.2961 11.2961 11.8117 11.8117 12.2114 12.2114 12.6571 12.6571 13.5795 13.5795 14.4890 14.4890 15.0734 15.0734 15.7719 15.7719 15.9805 15.9805 16.4613 16.4613 18.2494 18.2494 21.8018 21.8018 23.1028 23.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000 0.3136 ( 1416 PWs) bands (ev): -68.6456 -68.6456 -37.4908 -37.4908 -33.0469 -33.0469 -33.0009 -33.0009 11.4678 11.4678 11.7671 11.7671 12.3469 12.3469 13.2556 13.2556 13.5726 13.5726 14.2935 14.2935 14.4800 14.4800 15.6803 15.6803 15.7550 15.7550 16.3740 16.3740 19.4446 19.4446 20.7948 20.7948 23.7001 23.7001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.0000 ( 1430 PWs) bands (ev): -68.6438 -68.6438 -37.4948 -37.4948 -33.0616 -33.0616 -32.9957 -32.9957 11.0038 11.0038 11.6065 11.6065 11.8781 11.8781 12.0754 12.0754 14.0082 14.0082 15.3987 15.3987 15.9030 15.9030 16.1994 16.1994 16.3172 16.3172 16.4376 16.4376 18.3435 18.3435 18.4066 18.4066 27.9346 27.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.1045 ( 1424 PWs) bands (ev): -68.6438 -68.6438 -37.4950 -37.4950 -33.0617 -33.0617 -32.9962 -32.9962 11.0584 11.0584 11.6491 11.6491 12.0115 12.0115 12.1866 12.1866 13.9166 13.9166 15.1853 15.1853 15.5600 15.5600 15.9337 15.9337 16.2889 16.2889 16.6333 16.6333 18.7998 18.7998 18.8639 18.8639 26.5309 26.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.5000 0.2090 ( 1420 PWs) bands (ev): -68.6437 -68.6437 -37.4955 -37.4955 -33.0620 -33.0620 -32.9974 -32.9974 11.2005 11.2005 11.6951 11.6951 12.2035 12.2035 12.7087 12.7087 13.6455 13.6455 14.8079 14.8079 15.0186 15.0186 15.7934 15.7934 16.0797 16.0797 16.6305 16.6305 19.7894 19.7894 19.8722 19.8722 24.6292 24.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5586 0.5586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.3136 ( 1420 PWs) bands (ev): -68.6437 -68.6437 -37.4959 -37.4959 -33.0623 -33.0623 -32.9984 -32.9984 11.3705 11.3705 11.6528 11.6528 12.3956 12.3956 13.2427 13.2427 13.6026 13.6026 14.3862 14.3862 14.6493 14.6493 15.7018 15.7018 15.8626 15.8626 16.5549 16.5549 20.7188 20.7188 20.9842 20.9842 23.1972 23.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 1425 PWs) bands (ev): -68.6406 -68.6406 -37.5024 -37.5024 -33.0632 -33.0632 -33.0148 -33.0148 10.6992 10.6992 11.5564 11.5564 11.7318 11.7318 11.8274 11.8274 14.8941 14.8941 15.8697 15.8697 16.3264 16.3264 16.3657 16.3657 16.4711 16.4711 16.7116 16.7116 16.8948 16.8948 20.0494 20.0494 25.6486 25.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1045 ( 1422 PWs) bands (ev): -68.6406 -68.6406 -37.5027 -37.5027 -33.0632 -33.0632 -33.0156 -33.0156 10.7929 10.7929 11.6248 11.6248 11.7785 11.7785 12.0205 12.0205 14.7801 14.7801 15.4606 15.4606 15.7430 15.7430 16.1844 16.1844 16.3489 16.3489 16.6187 16.6187 17.9599 17.9599 20.6844 20.6844 25.6511 25.6511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.4000 0.2090 ( 1423 PWs) bands (ev): -68.6406 -68.6406 -37.5032 -37.5032 -33.0631 -33.0631 -33.0173 -33.0173 11.0283 11.0283 11.7466 11.7466 11.9021 11.9021 12.6032 12.6032 14.4353 14.4353 14.6508 14.6508 15.2859 15.2859 15.8742 15.8742 16.1226 16.1226 16.5783 16.5783 19.3382 19.3382 22.1276 22.1276 23.9979 23.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0514 0.0514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3136 ( 1423 PWs) bands (ev): -68.6405 -68.6405 -37.5036 -37.5036 -33.0631 -33.0631 -33.0187 -33.0187 11.2684 11.2684 11.7944 11.7944 12.0417 12.0417 13.4420 13.4420 14.0868 14.0868 14.1632 14.1632 14.6079 14.6079 15.7451 15.7451 15.9060 15.9060 16.5703 16.5703 20.7538 20.7538 22.2565 22.2565 23.9241 23.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000 0.0000 ( 1420 PWs) bands (ev): -68.6387 -68.6387 -37.5073 -37.5073 -33.0750 -33.0750 -33.0157 -33.0157 10.5667 10.5667 11.4646 11.4646 11.6440 11.6440 11.7909 11.7909 15.3007 15.3007 16.0344 16.0344 16.3469 16.3469 16.4880 16.4880 16.6229 16.6229 16.6489 16.6489 18.4717 18.4717 18.5896 18.5896 26.1549 26.1549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9725 0.9725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000 0.1045 ( 1420 PWs) bands (ev): -68.6386 -68.6386 -37.5076 -37.5076 -33.0750 -33.0750 -33.0165 -33.0165 10.6621 10.6621 11.5280 11.5280 11.7067 11.7067 11.9936 11.9936 15.1437 15.1437 15.7395 15.7395 15.8227 15.8227 16.2360 16.2360 16.3665 16.3665 16.7280 16.7280 19.2577 19.2577 19.3719 19.3719 26.2181 26.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000 0.2090 ( 1428 PWs) bands (ev): -68.6386 -68.6386 -37.5081 -37.5081 -33.0751 -33.0751 -33.0182 -33.0182 10.8997 10.8997 11.6617 11.6617 11.8730 11.8730 12.5844 12.5844 14.5990 14.5990 14.9355 14.9355 15.2952 15.2952 15.9433 15.9433 16.1435 16.1435 16.7187 16.7187 20.7119 20.7119 20.8382 20.8382 25.4669 25.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000 0.3136 ( 1422 PWs) bands (ev): -68.6385 -68.6385 -37.5086 -37.5086 -33.0751 -33.0751 -33.0196 -33.0196 11.1286 11.1286 11.7592 11.7592 12.0523 12.0523 13.4148 13.4148 14.0776 14.0776 14.4539 14.4539 14.5868 14.5868 15.8478 15.8478 15.9226 15.9226 16.7103 16.7103 22.2396 22.2396 22.4292 22.4292 23.9962 23.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 1416 PWs) bands (ev): -68.6367 -68.6367 -37.5122 -37.5122 -33.0847 -33.0847 -33.0186 -33.0186 10.4150 10.4150 11.3904 11.3904 11.5360 11.5360 11.7376 11.7376 15.9188 15.9188 16.0970 16.0970 16.5587 16.5587 16.6959 16.6959 16.7412 16.7412 16.8486 16.8486 18.4605 18.4605 18.6425 18.6425 25.4259 25.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2623 0.2623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1045 ( 1416 PWs) bands (ev): -68.6367 -68.6367 -37.5125 -37.5125 -33.0847 -33.0847 -33.0194 -33.0194 10.5159 10.5159 11.4638 11.4638 11.6036 11.6036 11.9440 11.9440 15.8634 15.8634 15.8853 15.8853 16.0186 16.0186 16.0369 16.0369 16.4656 16.4656 16.8344 16.8344 19.4488 19.4488 19.6112 19.6112 25.4306 25.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.9671 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2090 ( 1416 PWs) bands (ev): -68.6366 -68.6366 -37.5130 -37.5130 -33.0848 -33.0848 -33.0212 -33.0212 10.7609 10.7609 11.6430 11.6430 11.7840 11.7840 12.5388 12.5388 14.9794 14.9794 15.0228 15.0228 15.4023 15.4023 15.9311 15.9311 16.1953 16.1953 16.8331 16.8331 21.1602 21.1602 21.3307 21.3307 25.4631 25.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3136 ( 1428 PWs) bands (ev): -68.6366 -68.6366 -37.5135 -37.5135 -33.0848 -33.0848 -33.0226 -33.0226 10.9798 10.9798 11.8224 11.8224 11.9749 11.9749 13.3610 13.3610 14.3798 14.3798 14.4062 14.4062 14.6186 14.6186 15.9165 15.9165 15.9636 15.9636 16.8330 16.8330 23.0621 23.0621 23.2655 23.2655 25.0736 25.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.0829 ev ! total energy = -320.65953995 Ry Harris-Foulkes estimate = -320.65953995 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.01594527 Ry hartree contribution = 69.22433491 Ry xc contribution = -61.47583095 Ry ewald contribution = -231.39188836 Ry smearing contrib. (-TS) = -0.00021028 Ry convergence has been achieved in 10 iterations Writing output data file FePd.save init_run : 0.93s CPU 1.01s WALL ( 1 calls) electrons : 26.76s CPU 27.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 21.91s CPU 22.68s WALL ( 10 calls) sum_band : 4.36s CPU 4.48s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.46s CPU 0.48s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.05s WALL ( 1764 calls) cegterg : 21.07s CPU 21.70s WALL ( 840 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.69s WALL ( 840 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 11.15s CPU 11.44s WALL ( 3055 calls) s_psi : 0.60s CPU 0.62s WALL ( 3055 calls) g_psi : 0.04s CPU 0.02s WALL ( 2131 calls) cdiaghg : 8.41s CPU 8.57s WALL ( 2971 calls) cegterg:over : 0.49s CPU 0.55s WALL ( 2131 calls) cegterg:upda : 0.32s CPU 0.39s WALL ( 2131 calls) cegterg:last : 0.19s CPU 0.20s WALL ( 840 calls) cdiaghg:chol : 0.41s CPU 0.44s WALL ( 2971 calls) cdiaghg:inve : 0.10s CPU 0.15s WALL ( 2971 calls) cdiaghg:para : 0.49s CPU 0.56s WALL ( 5942 calls) Called by h_psi: h_psi:vloc : 9.56s CPU 9.90s WALL ( 3055 calls) h_psi:vnl : 1.58s CPU 1.52s WALL ( 3055 calls) add_vuspsi : 0.93s CPU 0.84s WALL ( 3055 calls) General routines calbec : 0.87s CPU 0.90s WALL ( 3895 calls) fft : 0.06s CPU 0.05s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 10.70s CPU 11.08s WALL ( 344208 calls) interpolate : 0.02s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 6.30s CPU 6.49s WALL ( 344617 calls) PWSCF : 31.11s CPU 34.40s WALL This run was terminated on: 18:15:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=