Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:15: 0 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 25 10 3 782 212 39 Max 27 11 4 789 229 44 Sum 917 385 129 28275 7847 1473 bravais-lattice index = 14 lattice parameter (alat) = 5.1467 a.u. unit-cell volume = 186.2062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 433.0000 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)= 5.146669 celldm(2)= 1.000000 celldm(3)= 1.365889 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 1.365889 ) 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 0.732124 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 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 0.1045891), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2091782), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.3137673), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0057143 k( 6) = ( 0.0000000 0.1000000 0.1045891), wk = 0.0114286 k( 7) = ( 0.0000000 0.1000000 0.2091782), wk = 0.0114286 k( 8) = ( 0.0000000 0.1000000 0.3137673), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0057143 k( 10) = ( 0.0000000 0.2000000 0.1045891), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 0.2091782), wk = 0.0114286 k( 12) = ( 0.0000000 0.2000000 0.3137673), wk = 0.0114286 k( 13) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0057143 k( 14) = ( 0.0000000 0.3000000 0.1045891), wk = 0.0114286 k( 15) = ( 0.0000000 0.3000000 0.2091782), wk = 0.0114286 k( 16) = ( 0.0000000 0.3000000 0.3137673), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0057143 k( 18) = ( 0.0000000 0.4000000 0.1045891), wk = 0.0114286 k( 19) = ( 0.0000000 0.4000000 0.2091782), wk = 0.0114286 k( 20) = ( 0.0000000 0.4000000 0.3137673), wk = 0.0114286 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0028571 k( 22) = ( 0.0000000 -0.5000000 0.1045891), wk = 0.0057143 k( 23) = ( 0.0000000 -0.5000000 0.2091782), wk = 0.0057143 k( 24) = ( 0.0000000 -0.5000000 0.3137673), wk = 0.0057143 k( 25) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0057143 k( 26) = ( 0.1000000 0.1000000 0.1045891), wk = 0.0114286 k( 27) = ( 0.1000000 0.1000000 0.2091782), wk = 0.0114286 k( 28) = ( 0.1000000 0.1000000 0.3137673), wk = 0.0114286 k( 29) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0114286 k( 30) = ( 0.1000000 0.2000000 0.1045891), wk = 0.0228571 k( 31) = ( 0.1000000 0.2000000 0.2091782), wk = 0.0228571 k( 32) = ( 0.1000000 0.2000000 0.3137673), wk = 0.0228571 k( 33) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0114286 k( 34) = ( 0.1000000 0.3000000 0.1045891), wk = 0.0228571 k( 35) = ( 0.1000000 0.3000000 0.2091782), wk = 0.0228571 k( 36) = ( 0.1000000 0.3000000 0.3137673), wk = 0.0228571 k( 37) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0114286 k( 38) = ( 0.1000000 0.4000000 0.1045891), wk = 0.0228571 k( 39) = ( 0.1000000 0.4000000 0.2091782), wk = 0.0228571 k( 40) = ( 0.1000000 0.4000000 0.3137673), wk = 0.0228571 k( 41) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0057143 k( 42) = ( 0.1000000 -0.5000000 0.1045891), wk = 0.0114286 k( 43) = ( 0.1000000 -0.5000000 0.2091782), wk = 0.0114286 k( 44) = ( 0.1000000 -0.5000000 0.3137673), wk = 0.0114286 k( 45) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0057143 k( 46) = ( 0.2000000 0.2000000 0.1045891), wk = 0.0114286 k( 47) = ( 0.2000000 0.2000000 0.2091782), wk = 0.0114286 k( 48) = ( 0.2000000 0.2000000 0.3137673), wk = 0.0114286 k( 49) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0114286 k( 50) = ( 0.2000000 0.3000000 0.1045891), wk = 0.0228571 k( 51) = ( 0.2000000 0.3000000 0.2091782), wk = 0.0228571 k( 52) = ( 0.2000000 0.3000000 0.3137673), wk = 0.0228571 k( 53) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0114286 k( 54) = ( 0.2000000 0.4000000 0.1045891), wk = 0.0228571 k( 55) = ( 0.2000000 0.4000000 0.2091782), wk = 0.0228571 k( 56) = ( 0.2000000 0.4000000 0.3137673), wk = 0.0228571 k( 57) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0057143 k( 58) = ( 0.2000000 -0.5000000 0.1045891), wk = 0.0114286 k( 59) = ( 0.2000000 -0.5000000 0.2091782), wk = 0.0114286 k( 60) = ( 0.2000000 -0.5000000 0.3137673), wk = 0.0114286 k( 61) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0057143 k( 62) = ( 0.3000000 0.3000000 0.1045891), wk = 0.0114286 k( 63) = ( 0.3000000 0.3000000 0.2091782), wk = 0.0114286 k( 64) = ( 0.3000000 0.3000000 0.3137673), wk = 0.0114286 k( 65) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0114286 k( 66) = ( 0.3000000 0.4000000 0.1045891), wk = 0.0228571 k( 67) = ( 0.3000000 0.4000000 0.2091782), wk = 0.0228571 k( 68) = ( 0.3000000 0.4000000 0.3137673), wk = 0.0228571 k( 69) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0057143 k( 70) = ( 0.3000000 -0.5000000 0.1045891), wk = 0.0114286 k( 71) = ( 0.3000000 -0.5000000 0.2091782), wk = 0.0114286 k( 72) = ( 0.3000000 -0.5000000 0.3137673), wk = 0.0114286 k( 73) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0057143 k( 74) = ( 0.4000000 0.4000000 0.1045891), wk = 0.0114286 k( 75) = ( 0.4000000 0.4000000 0.2091782), wk = 0.0114286 k( 76) = ( 0.4000000 0.4000000 0.3137673), wk = 0.0114286 k( 77) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0057143 k( 78) = ( 0.4000000 -0.5000000 0.1045891), wk = 0.0114286 k( 79) = ( 0.4000000 -0.5000000 0.2091782), wk = 0.0114286 k( 80) = ( 0.4000000 -0.5000000 0.3137673), wk = 0.0114286 k( 81) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014286 k( 82) = ( -0.5000000 -0.5000000 0.1045891), wk = 0.0028571 k( 83) = ( -0.5000000 -0.5000000 0.2091782), wk = 0.0028571 k( 84) = ( -0.5000000 -0.5000000 0.3137673), 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: 28275 G-vectors FFT dimensions: ( 36, 36, 48) Smooth grid: 7847 G-vectors FFT dimensions: ( 24, 24, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 68, 26) NL pseudopotentials 0.04 Mb ( 34, 68) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 783) G-vector shells 0.00 Mb ( 378) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 68, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 17.99929, renormalised to 18.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 4.9 secs total energy = -125.43674057 Ry Harris-Foulkes estimate = -126.51222945 Ry estimated scf accuracy < 1.27334137 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-03, avg # of iterations = 3.5 total cpu time spent up to now is 7.7 secs total energy = -124.97107526 Ry Harris-Foulkes estimate = -129.68517028 Ry estimated scf accuracy < 19.21310024 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-03, avg # of iterations = 3.2 total cpu time spent up to now is 10.1 secs total energy = -126.32465031 Ry Harris-Foulkes estimate = -126.44947842 Ry estimated scf accuracy < 0.63748334 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 1.0 total cpu time spent up to now is 11.5 secs total energy = -126.38026425 Ry Harris-Foulkes estimate = -126.38309378 Ry estimated scf accuracy < 0.01006085 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 4.0 total cpu time spent up to now is 14.7 secs total energy = -126.38939219 Ry Harris-Foulkes estimate = -126.39222954 Ry estimated scf accuracy < 0.02258832 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 16.1 secs total energy = -126.38972773 Ry Harris-Foulkes estimate = -126.39023697 Ry estimated scf accuracy < 0.00214067 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 1.7 total cpu time spent up to now is 17.8 secs total energy = -126.38985463 Ry Harris-Foulkes estimate = -126.38992286 Ry estimated scf accuracy < 0.00020022 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 3.8 total cpu time spent up to now is 20.5 secs total energy = -126.38989935 Ry Harris-Foulkes estimate = -126.39005116 Ry estimated scf accuracy < 0.00088792 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 1.3 total cpu time spent up to now is 22.0 secs total energy = -126.38995364 Ry Harris-Foulkes estimate = -126.38995523 Ry estimated scf accuracy < 0.00001258 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 3.2 total cpu time spent up to now is 24.5 secs total energy = -126.38995192 Ry Harris-Foulkes estimate = -126.38996218 Ry estimated scf accuracy < 0.00007875 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 1.2 total cpu time spent up to now is 26.0 secs total energy = -126.38995668 Ry Harris-Foulkes estimate = -126.38995675 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.6 total cpu time spent up to now is 28.7 secs total energy = -126.38995680 Ry Harris-Foulkes estimate = -126.38995680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.1 total cpu time spent up to now is 30.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 999 PWs) bands (ev): 5.6739 5.6739 8.8807 8.8807 9.0069 9.0069 12.0694 12.0694 12.4276 12.4276 13.5198 13.5198 14.0050 14.0050 14.7667 14.7667 15.5464 15.5464 15.7952 15.7952 16.0981 16.0981 17.5431 17.5431 25.4011 25.4012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1046 ( 999 PWs) bands (ev): 5.9132 5.9132 8.9324 8.9324 9.1155 9.1155 12.1346 12.1346 12.5081 12.5081 13.4467 13.4467 14.0300 14.0300 14.6375 14.6375 15.4805 15.4805 15.5502 15.5502 15.8813 15.8813 16.4987 16.4987 26.6282 26.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2092 ( 995 PWs) bands (ev): 6.5496 6.5496 9.0558 9.0558 9.4068 9.4068 12.2620 12.2620 12.7247 12.7247 13.2518 13.2518 14.0379 14.0379 14.1312 14.1312 14.7590 14.7590 15.1674 15.1674 15.2273 15.2273 15.4676 15.4676 28.4136 28.4136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9578 0.9578 0.2166 0.2166 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3138 ( 976 PWs) bands (ev): 7.2243 7.2243 9.1636 9.1636 9.7788 9.7788 11.9688 11.9688 12.9623 12.9623 13.0755 13.0755 13.1458 13.1458 14.2813 14.2813 14.3286 14.3286 14.6915 14.6915 14.7786 14.7786 15.2830 15.2830 30.2508 30.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0000 0.0000 k = 0.0000 0.1000-0.0000 ( 999 PWs) bands (ev): 5.9335 5.9335 9.0121 9.0121 9.1808 9.1808 11.9626 11.9626 12.4052 12.4052 13.5409 13.5409 13.9047 13.9047 14.7589 14.7589 15.1169 15.1169 15.4355 15.4355 15.8911 15.8911 18.6634 18.6634 25.0483 25.0483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1000 0.1046 ( 993 PWs) bands (ev): 6.1688 6.1688 9.0672 9.0672 9.2813 9.2813 11.9961 11.9961 12.4533 12.4533 13.5176 13.5176 13.9033 13.9033 14.6124 14.6124 14.8430 14.8430 15.2898 15.2898 15.8012 15.8012 17.6471 17.6471 25.8524 25.8524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.2092 ( 985 PWs) bands (ev): 6.7964 6.7964 9.1958 9.1958 9.5406 9.5406 12.0273 12.0273 12.5830 12.5830 13.4131 13.4131 13.7738 13.7738 13.9811 13.9811 14.5470 14.5470 15.0133 15.0133 15.5668 15.5668 16.0901 16.0901 27.2295 27.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.3138 ( 981 PWs) bands (ev): 7.4708 7.4708 9.3164 9.3164 9.8023 9.8023 11.8373 11.8373 12.6479 12.6479 13.0185 13.0185 13.3894 13.3894 13.8704 13.8704 14.5046 14.5046 14.9168 14.9168 15.0595 15.0595 15.3765 15.3765 28.8154 28.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.0000 ( 985 PWs) bands (ev): 6.6497 6.6497 9.2887 9.2887 9.7478 9.7478 11.5253 11.5253 12.5203 12.5203 13.3821 13.3821 13.8115 13.8115 14.2443 14.2443 14.8391 14.8391 15.1026 15.1026 15.6654 15.6654 20.5233 20.5233 22.9951 22.9951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2000 0.1046 ( 989 PWs) bands (ev): 6.8614 6.8614 9.3395 9.3395 9.8413 9.8413 11.5069 11.5069 12.4893 12.4893 13.4314 13.4314 13.7697 13.7697 14.0432 14.0432 14.7652 14.7652 14.9605 14.9605 15.7390 15.7390 19.2196 19.2196 23.4215 23.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.2092 ( 986 PWs) bands (ev): 7.4196 7.4196 9.4526 9.4526 10.0408 10.0408 11.4793 11.4793 12.4785 12.4785 13.3601 13.3601 13.5503 13.5503 13.7119 13.7119 14.6403 14.6403 14.9340 14.9340 15.7211 15.7211 17.1943 17.1943 24.5720 24.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.3138 ( 979 PWs) bands (ev): 8.0148 8.0148 9.5719 9.5719 10.0351 10.0351 11.6692 11.6692 12.5259 12.5259 12.9118 12.9118 13.1933 13.1933 13.6496 13.6496 14.8216 14.8216 15.1934 15.1934 15.4671 15.4671 15.7264 15.7264 26.0325 26.0325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7697 0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000-0.0000 ( 983 PWs) bands (ev): 7.6299 7.6299 9.6755 9.6755 10.3820 10.3820 11.1205 11.1205 12.6099 12.6099 13.1564 13.1564 13.6612 13.6612 13.7282 13.7282 14.7757 14.7757 15.1617 15.1617 15.3620 15.3620 20.5553 20.5553 22.6312 22.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9718 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000 0.1046 ( 984 PWs) bands (ev): 7.7676 7.7676 9.6534 9.6534 10.4552 10.4552 11.2108 11.2108 12.4777 12.4777 13.1631 13.1631 13.6079 13.6079 13.7451 13.7451 14.7458 14.7458 15.0981 15.0981 15.5379 15.5379 20.3121 20.3121 21.4184 21.4184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2092 ( 985 PWs) bands (ev): 8.1046 8.1046 9.4903 9.4903 10.8076 10.8076 11.4119 11.4119 12.3420 12.3420 12.9851 12.9851 13.4794 13.4794 13.7763 13.7763 14.9032 14.9032 15.0484 15.0484 15.7147 15.7147 18.1257 18.1257 22.1419 22.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.3138 ( 981 PWs) bands (ev): 8.4466 8.4466 9.2407 9.2407 11.2257 11.2257 11.6563 11.6563 12.4130 12.4130 12.7811 12.7811 13.2150 13.2150 13.7986 13.7986 15.1360 15.1360 15.3904 15.3904 15.6549 15.6549 16.2498 16.2498 23.3782 23.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 1003 PWs) bands (ev): 8.5201 8.5201 10.0357 10.0357 10.4342 10.4342 11.3627 11.3627 12.4041 12.4041 13.3061 13.3061 13.3489 13.3489 13.5512 13.5512 14.5512 14.5512 15.0278 15.0278 15.8532 15.8532 18.5415 18.5415 24.6693 24.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1046 ( 988 PWs) bands (ev): 8.5434 8.5434 9.7347 9.7347 10.5843 10.5843 11.7587 11.7587 12.3065 12.3065 13.1411 13.1411 13.4405 13.4405 13.5836 13.5836 14.7254 14.7254 15.2411 15.2411 15.7649 15.7649 18.5444 18.5444 22.5961 22.5961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0912 0.0912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2092 ( 979 PWs) bands (ev): 8.5870 8.5870 9.2512 9.2512 11.0850 11.0850 11.9773 11.9773 12.6126 12.6126 12.8311 12.8311 13.6048 13.6048 13.7854 13.7854 15.1237 15.1237 15.4699 15.4699 15.6284 15.6284 17.9538 17.9538 21.1474 21.1474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3138 ( 972 PWs) bands (ev): 8.6553 8.6553 8.9069 8.9069 11.5346 11.5346 11.9555 11.9555 12.6425 12.6425 13.1432 13.1432 13.7393 13.7393 14.1801 14.1801 15.3439 15.3439 15.5430 15.5430 15.7312 15.7312 16.4237 16.4237 21.2806 21.2806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 1000 PWs) bands (ev): 8.8747 8.8747 10.0312 10.0312 10.6758 10.6758 11.4111 11.4111 12.2889 12.2889 13.2278 13.2278 13.4071 13.4071 13.5221 13.5221 14.4724 14.4724 14.8642 14.8642 16.7603 16.7603 17.1855 17.1855 25.7473 25.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1046 ( 988 PWs) bands (ev): 8.8595 8.8595 9.6383 9.6383 10.7333 10.7333 12.0083 12.0083 12.2643 12.2643 13.1759 13.1759 13.3992 13.3992 13.4918 13.4918 14.8295 14.8295 15.0311 15.0311 16.6775 16.6775 17.0935 17.0935 23.8114 23.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2092 ( 974 PWs) bands (ev): 8.8001 8.8001 9.0728 9.0728 11.1668 11.1668 11.9307 11.9307 12.7701 12.7701 13.2212 13.2212 13.6580 13.6580 13.8587 13.8587 15.3138 15.3138 15.3901 15.3901 16.3501 16.3501 16.7260 16.7260 21.6032 21.6032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5000 0.3138 ( 972 PWs) bands (ev): 8.6853 8.6853 8.8096 8.8096 11.4915 11.4915 11.8955 11.8955 12.6011 12.6011 13.7927 13.7927 14.0846 14.0846 14.7607 14.7607 15.4719 15.4719 15.6108 15.6108 15.8203 15.8203 15.9891 15.9891 20.4358 20.4358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1000-0.0000 ( 990 PWs) bands (ev): 6.1929 6.1929 9.1999 9.1999 9.2901 9.2901 11.8924 11.8924 12.3030 12.3030 13.5035 13.5035 13.8459 13.8459 14.6599 14.6599 14.7890 14.7890 15.3002 15.3002 15.9462 15.9462 19.3575 19.3575 25.0089 25.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.1046 ( 994 PWs) bands (ev): 6.4258 6.4258 9.2461 9.2461 9.3946 9.3946 11.9149 11.9149 12.3052 12.3052 13.4993 13.4993 13.7874 13.7874 14.4052 14.4052 14.7463 14.7463 15.3091 15.3091 15.7147 15.7147 18.2803 18.2803 25.9156 25.9156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1000 0.1000 0.2092 ( 989 PWs) bands (ev): 7.0503 7.0503 9.3562 9.3562 9.6442 9.6442 11.9052 11.9052 12.3326 12.3326 13.3161 13.3161 13.6749 13.6749 13.9612 13.9612 14.7236 14.7236 15.1668 15.1668 15.1933 15.1933 16.6830 16.6830 27.2430 27.2431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9596 0.9596 0.7712 0.7712 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.3138 ( 984 PWs) bands (ev): 7.7370 7.7370 9.4512 9.4512 9.8375 9.8375 11.7230 11.7230 12.4339 12.4339 12.9031 12.9031 13.5578 13.5578 13.7458 13.7458 14.6458 14.6458 14.7264 14.7264 15.2286 15.2286 15.7397 15.7397 28.7019 28.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2008 0.2008 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000-0.0000 ( 985 PWs) bands (ev): 6.9059 6.9059 9.4887 9.4887 9.8122 9.8122 11.4915 11.4915 12.2452 12.2452 13.1811 13.1811 13.9041 13.9041 14.1448 14.1448 14.8566 14.8566 15.0107 15.0107 15.8237 15.8237 20.9229 20.9229 23.3417 23.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2000 0.1046 ( 984 PWs) bands (ev): 7.1202 7.1202 9.5416 9.5416 9.8986 9.8986 11.4729 11.4729 12.1947 12.1947 13.0947 13.0947 13.8574 13.8574 14.1435 14.1435 14.8109 14.8109 14.9999 14.9999 15.7048 15.7048 19.5789 19.5789 23.7592 23.7592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2000 0.2092 ( 986 PWs) bands (ev): 7.6913 7.6913 9.6395 9.6395 10.0827 10.0827 11.4316 11.4316 12.1531 12.1531 12.8772 12.8772 13.7537 13.7537 13.9923 13.9923 14.6803 14.6803 15.0951 15.0951 15.4427 15.4427 17.6174 17.6174 24.8573 24.8573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1000 0.2000 0.3138 ( 981 PWs) bands (ev): 8.3286 8.3286 9.6826 9.6826 10.0698 10.0698 11.5576 11.5576 12.2676 12.2676 12.7075 12.7075 13.2438 13.2438 13.9246 13.9246 14.6433 14.6433 14.9986 14.9986 15.5582 15.5582 16.3026 16.3026 26.2709 26.2709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.3000-0.0000 ( 983 PWs) bands (ev): 7.8795 7.8795 9.8344 9.8344 10.3729 10.3729 11.0666 11.0666 12.2432 12.2432 12.7922 12.7922 13.8726 13.8726 14.0300 14.0300 14.7379 14.7379 15.1647 15.1647 15.5453 15.5453 20.8470 20.8470 22.9015 22.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9651 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.1046 ( 977 PWs) bands (ev): 8.0270 8.0270 9.8228 9.8228 10.4329 10.4329 11.1415 11.1415 12.1794 12.1794 12.7052 12.7052 13.8193 13.8193 14.1164 14.1164 14.7735 14.7735 15.1186 15.1186 15.5729 15.5729 20.6851 20.6851 21.5611 21.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.2092 ( 985 PWs) bands (ev): 8.3886 8.3886 9.6542 9.6542 10.7559 10.7559 11.3337 11.3337 12.1277 12.1277 12.5371 12.5371 13.6887 13.6887 14.0519 14.0519 14.8214 14.8214 15.2921 15.2921 15.5610 15.5610 18.5116 18.5116 22.3507 22.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.3138 ( 982 PWs) bands (ev): 8.7722 8.7722 9.3705 9.3705 11.0940 11.0940 11.6212 11.6212 12.2427 12.2427 12.4748 12.4748 13.3011 13.3011 13.9894 13.9894 14.8720 14.8720 15.2680 15.2680 15.8911 15.8911 16.8367 16.8367 23.6091 23.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000-0.0000 ( 989 PWs) bands (ev): 8.7937 8.7937 10.0690 10.0690 10.3972 10.3972 11.0374 11.0374 12.3096 12.3096 12.6251 12.6251 13.8381 13.8381 14.1632 14.1632 14.6060 14.6060 15.1758 15.1758 15.8367 15.8367 18.7197 18.7197 24.8706 24.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9241 0.9241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000 0.1046 ( 988 PWs) bands (ev): 8.8227 8.8227 9.8153 9.8153 10.5389 10.5389 11.2702 11.2702 12.3017 12.3017 12.6901 12.6901 13.7865 13.7865 14.0020 14.0020 14.9007 14.9007 15.3354 15.3354 15.7587 15.7587 18.7988 18.7988 22.6934 22.6934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4000 0.2092 ( 982 PWs) bands (ev): 8.8623 8.8623 9.4029 9.4029 11.0042 11.0042 11.5161 11.5161 12.3364 12.3364 12.9097 12.9097 13.6996 13.6996 13.9345 13.9345 15.3190 15.3190 15.5544 15.5544 15.6491 15.6491 18.4244 18.4244 21.1892 21.1892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4000 0.3138 ( 973 PWs) bands (ev): 8.8989 8.8989 9.1215 9.1215 11.3029 11.3029 11.7672 11.7672 12.4415 12.4415 13.1663 13.1663 13.7332 13.7332 14.0046 14.0046 15.1966 15.1966 15.5121 15.5121 16.1636 16.1636 17.1456 17.1456 21.4005 21.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7264 0.7264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.0000 ( 994 PWs) bands (ev): 9.1952 9.1952 10.0175 10.0175 10.5475 10.5475 10.9280 10.9280 12.3457 12.3457 12.5973 12.5973 13.8692 13.8692 14.3164 14.3164 14.5739 14.5739 14.9586 14.9586 16.8047 16.8047 17.2209 17.2209 25.9189 25.9189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.5000 0.1046 ( 986 PWs) bands (ev): 9.1832 9.1832 9.6613 9.6613 10.6556 10.6556 11.2395 11.2395 12.3956 12.3956 12.7764 12.7764 13.8158 13.8158 13.9404 13.9404 15.0346 15.0346 15.2141 15.2141 16.7672 16.7672 17.1789 17.1789 23.9386 23.9386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4221 0.4221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.2092 ( 980 PWs) bands (ev): 9.0614 9.0614 9.2345 9.2345 11.0573 11.0573 11.4771 11.4771 12.4225 12.4225 13.3455 13.3455 13.7614 13.7614 13.8782 13.8782 15.4022 15.4022 15.6419 15.6419 16.6319 16.6319 17.0490 17.0490 21.6861 21.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.5000 0.3138 ( 974 PWs) bands (ev): 8.8247 8.8247 9.1290 9.1290 11.2361 11.2361 11.7342 11.7342 12.4591 12.4591 13.7747 13.7747 13.9217 13.9217 14.2113 14.2113 15.3712 15.3712 15.7025 15.7025 16.4878 16.4878 16.9534 16.9534 20.4455 20.4455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000-0.0000 ( 978 PWs) bands (ev): 7.5888 7.5888 9.8880 9.8880 10.1175 10.1175 11.3198 11.3198 11.7160 11.7160 12.7215 12.7215 14.1116 14.1116 14.1806 14.1806 14.7383 14.7383 14.9987 14.9987 15.9522 15.9522 22.0064 22.0064 23.9727 23.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1046 ( 985 PWs) bands (ev): 7.8003 7.8003 9.9845 9.9845 10.1488 10.1488 11.3118 11.3118 11.6324 11.6324 12.5864 12.5864 14.1181 14.1181 14.2233 14.2233 14.7691 14.7691 15.0589 15.0589 15.7254 15.7254 20.4643 20.4643 24.3461 24.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2092 ( 987 PWs) bands (ev): 8.3681 8.3681 10.1088 10.1088 10.2295 10.2295 11.2352 11.2352 11.6498 11.6498 12.3813 12.3813 13.9673 13.9673 14.1833 14.1833 14.7210 14.7210 15.1856 15.1856 15.4553 15.4553 18.4246 18.4246 25.4595 25.4595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8558 0.8558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3138 ( 975 PWs) bands (ev): 9.0673 9.0673 9.8962 9.8962 10.2526 10.2526 11.2791 11.2791 11.9582 11.9582 12.3851 12.3851 13.2951 13.2951 14.3051 14.3051 14.5728 14.5728 14.7162 14.7162 16.0676 16.0676 17.0214 17.0214 26.6655 26.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 983 PWs) bands (ev): 8.4620 8.4620 10.0334 10.0334 10.5732 10.5732 10.9251 10.9251 11.5540 11.5540 12.5349 12.5349 14.2755 14.2755 14.3928 14.3928 14.6898 14.6898 15.1930 15.1930 15.8479 15.8479 21.4853 21.4853 23.6557 23.6557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7751 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.1046 ( 985 PWs) bands (ev): 8.6309 8.6309 10.1158 10.1158 10.5237 10.5237 10.9862 10.9862 11.5278 11.5278 12.4251 12.4251 14.2073 14.2073 14.4028 14.4028 14.8367 14.8367 15.2566 15.2566 15.6893 15.6893 21.5065 21.5065 22.0040 22.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3000 0.2092 ( 982 PWs) bands (ev): 9.0362 9.0362 10.0970 10.0970 10.6053 10.6053 11.1890 11.1890 11.5533 11.5533 12.2644 12.2644 13.9560 13.9560 14.3741 14.3741 14.7720 14.7720 15.3289 15.3289 15.8141 15.8141 19.3121 19.3121 22.9484 22.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3000 0.3138 ( 980 PWs) bands (ev): 9.4411 9.4411 9.8556 9.8556 10.7729 10.7729 11.3670 11.3670 11.8371 11.8371 12.3703 12.3703 13.3579 13.3579 14.3348 14.3348 14.6855 14.6855 15.0067 15.0067 16.5492 16.5492 17.7340 17.7340 24.2421 24.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 978 PWs) bands (ev): 9.2337 9.2337 9.9492 9.9492 10.4020 10.4020 10.8495 10.8495 11.5069 11.5069 13.0279 13.0279 14.4345 14.4345 14.6853 14.6853 14.8273 14.8273 15.5294 15.5294 15.7912 15.7912 19.1376 19.1376 25.3367 25.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1046 ( 984 PWs) bands (ev): 9.2730 9.2730 10.0111 10.0111 10.3833 10.3833 10.9228 10.9228 11.5563 11.5563 13.0125 13.0125 14.2474 14.2474 14.4065 14.4065 15.3077 15.3077 15.5851 15.5851 15.7608 15.7608 19.4039 19.4039 22.9846 22.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000 0.2092 ( 979 PWs) bands (ev): 9.2830 9.2830 10.0000 10.0000 10.5466 10.5466 11.1929 11.1929 11.7006 11.7006 13.0549 13.0549 13.8585 13.8585 14.3057 14.3057 15.2669 15.2669 15.5972 15.5972 16.3077 16.3077 19.5407 19.5407 21.3284 21.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3138 ( 984 PWs) bands (ev): 9.2434 9.2434 9.9344 9.9344 10.6869 10.6869 11.3938 11.3938 12.2500 12.2500 13.1185 13.1185 13.4487 13.4487 14.2750 14.2750 15.0303 15.0303 15.4335 15.4335 17.1320 17.1320 18.3933 18.3933 21.7963 21.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 982 PWs) bands (ev): 9.5939 9.5939 9.8802 9.8802 10.2129 10.2129 10.8438 10.8438 11.4840 11.4840 13.2575 13.2575 14.6499 14.6499 14.7740 14.7740 15.0867 15.0867 15.2300 15.2300 16.9294 16.9294 17.3071 17.3071 26.3091 26.3091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1857 0.1857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.1046 ( 980 PWs) bands (ev): 9.4709 9.4709 10.0234 10.0234 10.2309 10.2309 10.9175 10.9175 11.5716 11.5716 13.3020 13.3020 14.2799 14.2799 14.4533 14.4533 15.3670 15.3670 15.6155 15.6155 17.0906 17.0906 17.4302 17.4302 24.2854 24.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.2092 ( 976 PWs) bands (ev): 9.2642 9.2642 10.0498 10.0498 10.4292 10.4292 11.2105 11.2105 11.7919 11.7919 13.4513 13.4513 13.8077 13.8077 14.2914 14.2914 15.4828 15.4828 15.7710 15.7710 17.5574 17.5574 17.8608 17.8608 21.9919 21.9919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5000 0.3138 ( 982 PWs) bands (ev): 9.1268 9.1268 9.9882 9.9882 10.5578 10.5578 11.4156 11.4156 12.3340 12.3340 13.3604 13.3604 13.7226 13.7226 14.2637 14.2637 15.2905 15.2905 15.6475 15.6475 17.9443 17.9443 18.4655 18.4655 20.5346 20.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000-0.0000 ( 988 PWs) bands (ev): 8.9300 8.9300 9.8722 9.8722 10.5802 10.5802 10.7915 10.7915 11.7252 11.7252 12.8151 12.8151 14.6828 14.6828 14.7111 14.7111 14.8114 14.8114 15.2934 15.2934 15.9845 15.9845 21.3682 21.3682 23.9347 23.9347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3000 0.3000 0.1046 ( 981 PWs) bands (ev): 9.0804 9.0804 9.9822 9.9822 10.5906 10.5906 10.8166 10.8166 11.7028 11.7028 12.6400 12.6400 14.4601 14.4601 14.7439 14.7439 14.9351 14.9351 15.5506 15.5506 15.7805 15.7805 21.8553 21.8553 22.4614 22.4614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2092 ( 974 PWs) bands (ev): 9.4102 9.4102 10.1208 10.1208 10.6612 10.6612 11.0703 11.0703 11.6685 11.6685 12.3863 12.3863 14.1048 14.1048 14.6962 14.6962 14.8223 14.8223 15.3201 15.3201 16.3649 16.3649 20.2277 20.2277 23.2395 23.2395 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.3138 ( 980 PWs) bands (ev): 9.6814 9.6814 10.0465 10.0465 10.8169 10.8169 11.3797 11.3797 11.8281 11.8281 12.4921 12.4921 13.3796 13.3796 14.6110 14.6110 14.6898 14.6898 15.0719 15.0719 17.1978 17.1978 18.6954 18.6954 24.8911 24.8911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.4000-0.0000 ( 977 PWs) bands (ev): 9.0071 9.0071 9.7276 9.7276 10.3220 10.3220 10.6105 10.6105 12.2436 12.2436 13.8166 13.8166 14.8375 14.8375 15.1257 15.1257 15.2221 15.2221 15.6679 15.6679 15.9003 15.9003 19.4283 19.4283 24.6435 24.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.2890 0.2890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000 0.1046 ( 979 PWs) bands (ev): 9.0897 9.0897 9.8233 9.8233 10.4238 10.4238 10.6746 10.6746 12.1714 12.1714 13.5413 13.5413 14.6153 14.6153 14.8743 14.8743 15.4487 15.4487 15.7635 15.7635 16.1139 16.1139 19.9260 19.9260 23.4513 23.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2092 ( 974 PWs) bands (ev): 9.2844 9.2844 9.9091 9.9091 10.6210 10.6210 11.0969 11.0969 12.0095 12.0095 13.1718 13.1718 14.1284 14.1284 14.7749 14.7749 15.1942 15.1942 15.5605 15.5605 17.1243 17.1243 20.8375 20.8375 21.6299 21.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7592 0.7592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000 0.3138 ( 977 PWs) bands (ev): 9.4881 9.4881 9.8432 9.8432 10.7704 10.7704 11.5089 11.5089 12.3103 12.3103 12.9881 12.9881 13.4351 13.4351 14.6641 14.6641 14.9519 14.9519 15.4324 15.4324 18.0850 18.0850 19.7393 19.7393 22.4942 22.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 974 PWs) bands (ev): 8.9668 8.9668 9.6572 9.6572 10.2596 10.2596 10.5653 10.5653 12.3776 12.3776 14.2138 14.2138 15.0388 15.0388 15.2672 15.2672 15.5730 15.5730 15.6352 15.6352 17.0567 17.0567 17.3895 17.3895 25.5487 25.5487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0146 0.0146 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 0.1046 ( 976 PWs) bands (ev): 9.0266 9.0266 9.7321 9.7321 10.3800 10.3800 10.6733 10.6733 12.2872 12.2872 13.9777 13.9777 14.6657 14.6657 14.9578 14.9578 15.5915 15.5915 15.8359 15.8359 17.5831 17.5831 17.8120 17.8120 24.7193 24.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2092 ( 976 PWs) bands (ev): 9.1841 9.1841 9.7967 9.7967 10.6027 10.6027 11.1731 11.1731 12.0697 12.0697 13.5721 13.5721 14.0788 14.0788 14.7740 14.7740 15.4518 15.4518 15.7442 15.7442 18.5962 18.5962 18.8204 18.8204 22.6828 22.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3138 ( 974 PWs) bands (ev): 9.3680 9.3680 9.7382 9.7382 10.8042 10.8042 11.5140 11.5140 12.3829 12.3829 13.2965 13.2965 13.4588 13.4588 14.6590 14.6590 15.2159 15.2159 15.6170 15.6170 19.4909 19.4909 19.9289 19.9289 21.0443 21.0443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3911 0.3911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 964 PWs) bands (ev): 8.6094 8.6094 9.5809 9.5809 10.1883 10.1883 10.2670 10.2670 13.6804 13.6804 14.8632 14.8632 15.3052 15.3052 15.3834 15.3834 15.5377 15.5377 15.7443 15.7443 16.0348 16.0348 18.8532 18.8532 23.8244 23.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 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 0.1046 ( 962 PWs) bands (ev): 8.7035 8.7035 9.6696 9.6696 10.2327 10.2327 10.4766 10.4766 13.4786 13.4786 14.2115 14.2115 14.9633 14.9633 15.2868 15.2868 15.4967 15.4967 15.7996 15.7996 16.7576 16.7576 19.5706 19.5706 23.7044 23.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 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 0.2092 ( 967 PWs) bands (ev): 8.9368 8.9368 9.8158 9.8158 10.3514 10.3514 11.1387 11.1387 12.9982 12.9982 13.4433 13.4433 14.4754 14.4754 15.0435 15.0435 15.2797 15.2797 15.6305 15.6305 18.0533 18.0533 21.0904 21.0904 22.5340 22.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3138 ( 974 PWs) bands (ev): 9.1629 9.1629 9.8823 9.8823 10.4705 10.4705 12.1063 12.1063 12.6495 12.6495 12.9576 12.9576 13.6740 13.6740 14.8417 14.8417 15.1137 15.1137 15.5990 15.5990 19.1601 19.1601 21.1220 21.1220 22.8596 22.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000 0.0000 ( 958 PWs) bands (ev): 8.4560 8.4560 9.5014 9.5014 10.0751 10.0751 10.2350 10.2350 14.2129 14.2129 15.2299 15.2299 15.2661 15.2661 15.6054 15.6054 15.9196 15.9196 15.9634 15.9634 16.9152 16.9152 17.4034 17.4034 23.8813 23.8813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1864 0.1864 0.0158 0.0158 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 0.1046 ( 966 PWs) bands (ev): 8.5506 8.5506 9.5852 9.5852 10.1371 10.1371 10.4577 10.4577 13.8931 13.8931 14.6414 14.6414 15.0685 15.0685 15.3475 15.3475 15.6936 15.6936 15.8553 15.8553 17.8135 17.8135 18.3124 18.3124 23.9647 23.9647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2092 ( 970 PWs) bands (ev): 8.7834 8.7834 9.7437 9.7437 10.2967 10.2967 11.1438 11.1438 13.2068 13.2068 13.7683 13.7683 14.5282 14.5282 15.0784 15.0784 15.4855 15.4855 15.7540 15.7540 19.2471 19.2471 19.8464 19.8464 23.8355 23.8355 occupation numbers 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.5000 0.3138 ( 976 PWs) bands (ev): 9.0005 9.0005 9.8508 9.8508 10.4595 10.4595 12.1274 12.1274 12.7077 12.7077 13.2401 13.2401 13.6743 13.6743 14.8520 14.8520 15.3590 15.3590 15.7271 15.7271 20.5138 20.5138 21.3011 21.3011 22.4990 22.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 944 PWs) bands (ev): 8.2772 8.2772 9.4237 9.4237 9.9606 9.9606 10.1807 10.1807 15.3115 15.3115 15.3468 15.3468 15.7870 15.7870 15.8131 15.8131 16.0751 16.0751 16.1961 16.1961 16.3665 16.3665 17.3256 17.3256 23.1002 23.1002 occupation numbers 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1046 ( 948 PWs) bands (ev): 8.3765 8.3765 9.5122 9.5122 10.0303 10.0303 10.4146 10.4146 14.6176 14.6176 14.9807 14.9807 15.3742 15.3742 15.3770 15.3770 15.8081 15.8081 15.8329 15.8329 17.7984 17.7984 18.5817 18.5817 23.1111 23.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.2092 ( 984 PWs) bands (ev): 8.6155 8.6155 9.7047 9.7047 10.2142 10.2142 11.1176 11.1176 13.5899 13.5899 13.9426 13.9426 14.6999 14.6999 15.1192 15.1192 15.6651 15.6651 15.8292 15.8292 19.5449 19.5449 20.4646 20.4646 23.1787 23.1787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 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 0.3138 ( 976 PWs) bands (ev): 8.8266 8.8266 9.8741 9.8741 10.4044 10.4044 12.1155 12.1155 13.0033 13.0033 13.2831 13.2831 13.7090 13.7090 14.8672 14.8672 15.6150 15.6150 15.8290 15.8290 21.1057 21.1057 22.4105 22.4105 23.3847 23.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 15.2099 ev ! total energy = -126.38995680 Ry Harris-Foulkes estimate = -126.38995680 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 18.93779935 Ry hartree contribution = 12.90888720 Ry xc contribution = -54.35755394 Ry ewald contribution = -103.87887655 Ry smearing contrib. (-TS) = -0.00021286 Ry convergence has been achieved in 13 iterations Writing output data file FePt.save init_run : 0.76s CPU 0.84s WALL ( 1 calls) electrons : 26.21s CPU 27.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.65s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 21.24s CPU 22.19s WALL ( 13 calls) sum_band : 4.44s CPU 4.51s WALL ( 13 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.02s CPU 0.02s WALL ( 14 calls) newd : 0.49s CPU 0.49s WALL ( 14 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 2268 calls) cegterg : 20.48s CPU 21.10s WALL ( 1092 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.16s WALL ( 1092 calls) addusdens : 0.26s CPU 0.27s WALL ( 13 calls) Called by *egterg: h_psi : 10.26s CPU 10.66s WALL ( 3852 calls) s_psi : 0.60s CPU 0.65s WALL ( 3852 calls) g_psi : 0.02s CPU 0.02s WALL ( 2676 calls) cdiaghg : 8.48s CPU 8.74s WALL ( 3768 calls) cegterg:over : 0.53s CPU 0.56s WALL ( 2676 calls) cegterg:upda : 0.36s CPU 0.37s WALL ( 2676 calls) cegterg:last : 0.21s CPU 0.19s WALL ( 1136 calls) cdiaghg:chol : 0.44s CPU 0.46s WALL ( 3768 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 3768 calls) cdiaghg:para : 0.62s CPU 0.61s WALL ( 7536 calls) Called by h_psi: h_psi:vloc : 8.79s CPU 9.18s WALL ( 3852 calls) h_psi:vnl : 1.45s CPU 1.47s WALL ( 3852 calls) add_vuspsi : 0.84s CPU 0.88s WALL ( 3852 calls) General routines calbec : 0.78s CPU 0.75s WALL ( 4944 calls) fft : 0.06s CPU 0.06s WALL ( 418 calls) ffts : 0.01s CPU 0.00s WALL ( 108 calls) fftw : 9.70s CPU 10.09s WALL ( 367748 calls) interpolate : 0.03s CPU 0.02s WALL ( 108 calls) Parallel routines fft_scatter : 6.06s CPU 6.44s WALL ( 368274 calls) PWSCF : 29.96s CPU 32.79s WALL This run was terminated on: 18:15:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=