Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:10: 6 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 12 9 3 266 177 31 Max 13 10 4 272 190 37 Sum 437 341 109 9709 6569 1245 bravais-lattice index = 14 lattice parameter (alat) = 4.7867 a.u. unit-cell volume = 155.0931 (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 = 238.0000 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)= 4.786676 celldm(2)= 1.000000 celldm(3)= 1.414133 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 1.414133 ) 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 0.707147 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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) Ni 10.00 58.69340 Ni( 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 0.1010210), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2020420), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.3030629), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0057143 k( 6) = ( 0.0000000 0.1000000 0.1010210), wk = 0.0114286 k( 7) = ( 0.0000000 0.1000000 0.2020420), wk = 0.0114286 k( 8) = ( 0.0000000 0.1000000 0.3030629), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0057143 k( 10) = ( 0.0000000 0.2000000 0.1010210), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 0.2020420), wk = 0.0114286 k( 12) = ( 0.0000000 0.2000000 0.3030629), wk = 0.0114286 k( 13) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0057143 k( 14) = ( 0.0000000 0.3000000 0.1010210), wk = 0.0114286 k( 15) = ( 0.0000000 0.3000000 0.2020420), wk = 0.0114286 k( 16) = ( 0.0000000 0.3000000 0.3030629), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0057143 k( 18) = ( 0.0000000 0.4000000 0.1010210), wk = 0.0114286 k( 19) = ( 0.0000000 0.4000000 0.2020420), wk = 0.0114286 k( 20) = ( 0.0000000 0.4000000 0.3030629), wk = 0.0114286 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0028571 k( 22) = ( 0.0000000 -0.5000000 0.1010210), wk = 0.0057143 k( 23) = ( 0.0000000 -0.5000000 0.2020420), wk = 0.0057143 k( 24) = ( 0.0000000 -0.5000000 0.3030629), wk = 0.0057143 k( 25) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0057143 k( 26) = ( 0.1000000 0.1000000 0.1010210), wk = 0.0114286 k( 27) = ( 0.1000000 0.1000000 0.2020420), wk = 0.0114286 k( 28) = ( 0.1000000 0.1000000 0.3030629), wk = 0.0114286 k( 29) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0114286 k( 30) = ( 0.1000000 0.2000000 0.1010210), wk = 0.0228571 k( 31) = ( 0.1000000 0.2000000 0.2020420), wk = 0.0228571 k( 32) = ( 0.1000000 0.2000000 0.3030629), wk = 0.0228571 k( 33) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0114286 k( 34) = ( 0.1000000 0.3000000 0.1010210), wk = 0.0228571 k( 35) = ( 0.1000000 0.3000000 0.2020420), wk = 0.0228571 k( 36) = ( 0.1000000 0.3000000 0.3030629), wk = 0.0228571 k( 37) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0114286 k( 38) = ( 0.1000000 0.4000000 0.1010210), wk = 0.0228571 k( 39) = ( 0.1000000 0.4000000 0.2020420), wk = 0.0228571 k( 40) = ( 0.1000000 0.4000000 0.3030629), wk = 0.0228571 k( 41) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0057143 k( 42) = ( 0.1000000 -0.5000000 0.1010210), wk = 0.0114286 k( 43) = ( 0.1000000 -0.5000000 0.2020420), wk = 0.0114286 k( 44) = ( 0.1000000 -0.5000000 0.3030629), wk = 0.0114286 k( 45) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0057143 k( 46) = ( 0.2000000 0.2000000 0.1010210), wk = 0.0114286 k( 47) = ( 0.2000000 0.2000000 0.2020420), wk = 0.0114286 k( 48) = ( 0.2000000 0.2000000 0.3030629), wk = 0.0114286 k( 49) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0114286 k( 50) = ( 0.2000000 0.3000000 0.1010210), wk = 0.0228571 k( 51) = ( 0.2000000 0.3000000 0.2020420), wk = 0.0228571 k( 52) = ( 0.2000000 0.3000000 0.3030629), wk = 0.0228571 k( 53) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0114286 k( 54) = ( 0.2000000 0.4000000 0.1010210), wk = 0.0228571 k( 55) = ( 0.2000000 0.4000000 0.2020420), wk = 0.0228571 k( 56) = ( 0.2000000 0.4000000 0.3030629), wk = 0.0228571 k( 57) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0057143 k( 58) = ( 0.2000000 -0.5000000 0.1010210), wk = 0.0114286 k( 59) = ( 0.2000000 -0.5000000 0.2020420), wk = 0.0114286 k( 60) = ( 0.2000000 -0.5000000 0.3030629), wk = 0.0114286 k( 61) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0057143 k( 62) = ( 0.3000000 0.3000000 0.1010210), wk = 0.0114286 k( 63) = ( 0.3000000 0.3000000 0.2020420), wk = 0.0114286 k( 64) = ( 0.3000000 0.3000000 0.3030629), wk = 0.0114286 k( 65) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0114286 k( 66) = ( 0.3000000 0.4000000 0.1010210), wk = 0.0228571 k( 67) = ( 0.3000000 0.4000000 0.2020420), wk = 0.0228571 k( 68) = ( 0.3000000 0.4000000 0.3030629), wk = 0.0228571 k( 69) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0057143 k( 70) = ( 0.3000000 -0.5000000 0.1010210), wk = 0.0114286 k( 71) = ( 0.3000000 -0.5000000 0.2020420), wk = 0.0114286 k( 72) = ( 0.3000000 -0.5000000 0.3030629), wk = 0.0114286 k( 73) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0057143 k( 74) = ( 0.4000000 0.4000000 0.1010210), wk = 0.0114286 k( 75) = ( 0.4000000 0.4000000 0.2020420), wk = 0.0114286 k( 76) = ( 0.4000000 0.4000000 0.3030629), wk = 0.0114286 k( 77) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0057143 k( 78) = ( 0.4000000 -0.5000000 0.1010210), wk = 0.0114286 k( 79) = ( 0.4000000 -0.5000000 0.2020420), wk = 0.0114286 k( 80) = ( 0.4000000 -0.5000000 0.3030629), wk = 0.0114286 k( 81) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014286 k( 82) = ( -0.5000000 -0.5000000 0.1010210), wk = 0.0028571 k( 83) = ( -0.5000000 -0.5000000 0.2020420), wk = 0.0028571 k( 84) = ( -0.5000000 -0.5000000 0.3030629), 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: 9709 G-vectors FFT dimensions: ( 24, 24, 36) Smooth grid: 6569 G-vectors FFT dimensions: ( 24, 24, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 26) NL pseudopotentials 0.03 Mb ( 28, 68) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 268) G-vector shells 0.00 Mb ( 140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 56, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 17.99921, renormalised to 18.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 16.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 5.1 secs total energy = -160.58001207 Ry Harris-Foulkes estimate = -161.84402442 Ry estimated scf accuracy < 1.45171601 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 7.6 secs total energy = -159.51132383 Ry Harris-Foulkes estimate = -169.12525121 Ry estimated scf accuracy < 54.00243444 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-03, avg # of iterations = 3.2 total cpu time spent up to now is 10.1 secs total energy = -161.62435328 Ry Harris-Foulkes estimate = -161.87902132 Ry estimated scf accuracy < 2.97376862 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-03, avg # of iterations = 1.0 total cpu time spent up to now is 11.5 secs total energy = -161.75728590 Ry Harris-Foulkes estimate = -161.75915642 Ry estimated scf accuracy < 0.02003243 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.5 secs total energy = -161.76036066 Ry Harris-Foulkes estimate = -161.76037972 Ry estimated scf accuracy < 0.00063613 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 3.6 total cpu time spent up to now is 15.9 secs total energy = -161.76012547 Ry Harris-Foulkes estimate = -161.76065368 Ry estimated scf accuracy < 0.00396954 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 1.9 total cpu time spent up to now is 17.4 secs total energy = -161.76042957 Ry Harris-Foulkes estimate = -161.76061492 Ry estimated scf accuracy < 0.00367125 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 1.0 total cpu time spent up to now is 18.8 secs total energy = -161.76049298 Ry Harris-Foulkes estimate = -161.76050202 Ry estimated scf accuracy < 0.00015928 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20.2 secs total energy = -161.76048948 Ry Harris-Foulkes estimate = -161.76049613 Ry estimated scf accuracy < 0.00003153 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.3 total cpu time spent up to now is 21.6 secs total energy = -161.76048697 Ry Harris-Foulkes estimate = -161.76050105 Ry estimated scf accuracy < 0.00018602 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23.0 secs total energy = -161.76049493 Ry Harris-Foulkes estimate = -161.76049543 Ry estimated scf accuracy < 0.00000828 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 24.4 secs total energy = -161.76049521 Ry Harris-Foulkes estimate = -161.76049522 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 26.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): 4.2295 4.2295 8.5477 8.5477 9.1714 9.1714 10.9607 10.9607 11.0214 11.0214 11.1739 11.1739 12.0233 12.0233 12.2757 12.2757 13.3312 13.3312 13.3542 13.3542 13.4613 13.4613 15.3419 15.3419 22.4388 22.4388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1010 ( 819 PWs) bands (ev): 4.4877 4.4877 8.5569 8.5569 9.2564 9.2564 11.0168 11.0168 11.0283 11.0283 11.1463 11.1463 12.0426 12.0426 12.1627 12.1627 13.2166 13.2166 13.2630 13.2630 13.3699 13.3699 14.2925 14.2925 23.9493 23.9493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2020 ( 819 PWs) bands (ev): 5.2373 5.2373 8.4161 8.4161 9.4954 9.4954 10.7646 10.7646 11.2074 11.2074 11.3132 11.3132 11.7864 11.7864 12.0894 12.0894 12.6826 12.6826 12.9037 12.9037 12.9528 12.9528 13.2882 13.2882 27.0961 27.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3031 ( 830 PWs) bands (ev): 6.3733 6.3733 7.6732 7.6732 9.8174 9.8174 10.4139 10.4139 11.1814 11.1814 11.4888 11.4888 11.5359 11.5359 12.0411 12.0411 12.1321 12.1321 12.5605 12.5605 12.6157 12.6157 13.2392 13.2392 30.5068 30.5069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 821 PWs) bands (ev): 4.4824 4.4824 8.6860 8.6860 9.2595 9.2595 10.9040 10.9040 11.0515 11.0515 11.2406 11.2406 11.9608 11.9608 12.2873 12.2873 12.7544 12.7544 13.2261 13.2261 13.3688 13.3688 16.2293 16.2293 22.4783 22.4783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.1010 ( 819 PWs) bands (ev): 4.7361 4.7361 8.7014 8.7014 9.3394 9.3394 10.8969 10.8969 11.0875 11.0875 11.2306 11.2306 11.9787 11.9787 12.1531 12.1531 12.5636 12.5636 13.1085 13.1085 13.3549 13.3549 15.1966 15.1966 24.0377 24.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.2020 ( 822 PWs) bands (ev): 5.4717 5.4717 8.5784 8.5784 9.5643 9.5643 10.7240 10.7240 11.1992 11.1992 11.3183 11.3183 11.6232 11.6232 11.9998 11.9998 12.2604 12.2604 12.8787 12.8787 13.2853 13.2853 13.7262 13.7262 26.4891 26.4891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1000 0.3031 ( 819 PWs) bands (ev): 6.5827 6.5827 7.8573 7.8573 9.8661 9.8661 10.4220 10.4220 11.0684 11.0684 11.3386 11.3386 11.4740 11.4740 11.9361 11.9361 12.2444 12.2444 12.7269 12.7269 12.8436 12.8436 13.2176 13.2176 27.9159 27.9159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1714 0.1714 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 806 PWs) bands (ev): 5.2178 5.2178 9.0519 9.0519 9.4883 9.4883 10.6930 10.6930 11.1844 11.1844 11.3779 11.3779 11.7991 11.7991 11.8565 11.8565 12.3899 12.3899 12.9303 12.9303 13.2481 13.2481 17.8862 17.8862 21.8116 21.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2000 0.1010 ( 813 PWs) bands (ev): 5.4543 5.4543 9.0731 9.0731 9.5559 9.5559 10.6817 10.6817 11.1723 11.1723 11.3712 11.3712 11.6503 11.6503 11.8251 11.8251 12.3485 12.3485 12.8384 12.8384 13.2916 13.2916 16.5702 16.5702 22.3473 22.3473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2326 0.2326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2020 ( 817 PWs) bands (ev): 6.1345 6.1345 8.9497 8.9497 9.7691 9.7691 10.6015 10.6015 11.1632 11.1632 11.2211 11.2211 11.3700 11.3700 11.7765 11.7765 12.3094 12.3094 12.7970 12.7970 13.2836 13.2836 14.6929 14.6929 23.2824 23.2824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8635 0.8635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3031 ( 814 PWs) bands (ev): 7.1411 7.1411 8.2874 8.2874 10.0487 10.0487 10.4822 10.4822 10.8894 10.8894 11.2223 11.2223 11.3572 11.3572 11.6098 11.6098 12.5628 12.5628 12.9212 12.9212 13.1714 13.1714 13.3531 13.3531 24.5579 24.5579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3000-0.0000 ( 804 PWs) bands (ev): 6.3563 6.3563 9.5285 9.5285 9.7319 9.7319 10.4271 10.4271 11.1520 11.1520 11.2917 11.2917 11.4561 11.4561 11.6117 11.6117 12.5833 12.5833 12.7457 12.7457 13.0780 13.0780 18.8878 18.8878 19.8477 19.8477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000 0.1010 ( 811 PWs) bands (ev): 6.5480 6.5480 9.4635 9.4635 9.8093 9.8093 10.4676 10.4676 11.1271 11.1271 11.2402 11.2402 11.3912 11.3912 11.6490 11.6490 12.5821 12.5821 12.6933 12.6933 13.1633 13.1633 17.6930 17.6930 19.7444 19.7444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.2020 ( 813 PWs) bands (ev): 7.0786 7.0786 9.1429 9.1429 10.1156 10.1156 10.5781 10.5781 11.0783 11.0783 11.1722 11.1722 11.3582 11.3582 11.5161 11.5161 12.5946 12.5946 12.7639 12.7639 13.2499 13.2499 15.5418 15.5418 20.4589 20.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3000 0.3031 ( 819 PWs) bands (ev): 7.8001 7.8001 8.5886 8.5886 10.5026 10.5026 10.7089 10.7089 10.9797 10.9797 11.1711 11.1711 11.2886 11.2886 11.3579 11.3579 12.8310 12.8310 13.0138 13.0138 13.2053 13.2053 13.8250 13.8250 21.5956 21.5956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3419 0.3419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 816 PWs) bands (ev): 7.7223 7.7223 9.6450 9.6450 10.0551 10.0551 10.2189 10.2189 10.7216 10.7216 11.1129 11.1129 11.4398 11.4398 11.6478 11.6478 12.3218 12.3218 12.8989 12.8989 13.3559 13.3559 16.4287 16.4287 22.0394 22.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4000 0.1010 ( 812 PWs) bands (ev): 7.8009 7.8009 9.3936 9.3936 10.1598 10.1598 10.4184 10.4184 10.9281 10.9281 11.1440 11.1440 11.3128 11.3128 11.5390 11.5390 12.4817 12.4817 13.0103 13.0103 13.2811 13.2811 16.2991 16.2991 20.3682 20.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2020 ( 816 PWs) bands (ev): 7.9916 7.9916 8.9696 8.9696 10.4416 10.4416 10.9304 10.9304 11.0651 11.0651 11.2336 11.2336 11.2886 11.2886 11.4006 11.4006 12.7853 12.7853 13.0726 13.0726 13.1895 13.1895 15.4867 15.4867 19.2410 19.2410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9375 0.9375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3031 ( 822 PWs) bands (ev): 8.2242 8.2242 8.5988 8.5988 10.7050 10.7050 11.0000 11.0000 11.1023 11.1023 11.2589 11.2589 11.5081 11.5081 11.9337 11.9337 12.9552 12.9552 13.0332 13.0332 13.2727 13.2727 14.0185 14.0185 19.5196 19.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 814 PWs) bands (ev): 8.8650 8.8650 9.0795 9.0795 10.1237 10.1237 10.3577 10.3577 10.5768 10.5768 10.9201 10.9201 11.3813 11.3813 11.7418 11.7418 12.2250 12.2250 12.8122 12.8122 13.9351 13.9351 15.1525 15.1525 24.4609 24.4609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6743 0.6743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1010 ( 816 PWs) bands (ev): 8.7426 8.7426 8.9234 8.9234 10.3870 10.3870 10.4761 10.4761 10.8576 10.8576 10.9983 10.9983 11.2793 11.2793 11.5037 11.5037 12.4831 12.4831 12.9287 12.9287 13.8755 13.8755 15.0249 15.0249 22.1433 22.1433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.2020 ( 814 PWs) bands (ev): 8.5159 8.5159 8.6864 8.6864 10.5862 10.5862 11.0626 11.0626 11.1529 11.1529 11.2143 11.2143 11.2728 11.2728 11.4957 11.4957 12.8212 12.8212 13.1481 13.1481 13.6417 13.6417 14.5696 14.5696 20.1226 20.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5161 0.5161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3031 ( 808 PWs) bands (ev): 8.3649 8.3649 8.5440 8.5440 10.7299 10.7299 10.9527 10.9527 11.0397 11.0397 11.2995 11.2995 12.2689 12.2689 12.3109 12.3109 13.0204 13.0204 13.1102 13.1102 13.3012 13.3012 13.7415 13.7415 19.0001 19.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 813 PWs) bands (ev): 4.7320 4.7320 8.8131 8.8131 9.3523 9.3523 10.8086 10.8086 11.0997 11.0997 11.3207 11.3207 11.8760 11.8760 12.3097 12.3097 12.3534 12.3534 13.1134 13.1134 13.3824 13.3824 16.8467 16.8467 22.5331 22.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1010 ( 813 PWs) bands (ev): 4.9815 4.9815 8.8378 8.8378 9.4269 9.4269 10.8005 10.8005 11.1076 11.1076 11.3166 11.3166 11.8514 11.8514 12.0368 12.0368 12.3895 12.3895 13.1111 13.1111 13.2440 13.2440 15.7507 15.7507 24.1501 24.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2020 ( 814 PWs) bands (ev): 5.7041 5.7041 8.7392 8.7392 9.6347 9.6347 10.6743 10.6743 11.1028 11.1028 11.3544 11.3544 11.4759 11.4759 11.8613 11.8613 12.3994 12.3994 12.8885 12.8885 13.0726 13.0726 14.2171 14.2171 26.5580 26.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.3031 ( 819 PWs) bands (ev): 6.7916 6.7916 8.0420 8.0420 9.9098 9.9098 10.4183 10.4183 10.9494 10.9494 11.1831 11.1831 11.5983 11.5983 11.8154 11.8154 12.3935 12.3935 12.5422 12.5422 13.0492 13.0492 13.3876 13.3876 27.8845 27.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.0000 ( 818 PWs) bands (ev): 5.4552 5.4552 9.1452 9.1452 9.5959 9.5959 10.5833 10.5833 11.1165 11.1165 11.4522 11.4522 11.7241 11.7241 11.7693 11.7693 12.4178 12.4178 12.8297 12.8297 13.3059 13.3059 18.2814 18.2814 22.0541 22.0541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3639 0.3639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.1010 ( 810 PWs) bands (ev): 5.6889 5.6889 9.1847 9.1847 9.6534 9.6534 10.5815 10.5815 11.0401 11.0401 11.4120 11.4120 11.5358 11.5358 11.8676 11.8676 12.4106 12.4106 12.8188 12.8188 13.2328 13.2328 16.9187 16.9187 22.5755 22.5755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5604 0.5604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.2020 ( 811 PWs) bands (ev): 6.3597 6.3597 9.1077 9.1077 9.8343 9.8343 10.5295 10.5295 10.8392 10.8392 11.2404 11.2404 11.4890 11.4890 11.8019 11.8019 12.3903 12.3903 12.8665 12.8665 13.0636 13.0636 15.0501 15.0501 23.4873 23.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0370 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.3031 ( 816 PWs) bands (ev): 7.3481 7.3481 8.4723 8.4723 10.0717 10.0717 10.4417 10.4417 10.7707 10.7707 11.0738 11.0738 11.5080 11.5080 11.6835 11.6835 12.4213 12.4213 12.7278 12.7278 13.2121 13.2121 13.8241 13.8241 24.7475 24.7475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.3000-0.0000 ( 818 PWs) bands (ev): 6.5660 6.5660 9.5728 9.5728 9.8350 9.8350 10.3164 10.3164 10.7921 10.7921 11.2776 11.2776 11.6947 11.6947 11.7594 11.7594 12.5361 12.5361 12.7502 12.7502 13.1482 13.1482 19.1138 19.1138 20.1312 20.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.1010 ( 808 PWs) bands (ev): 6.7580 6.7580 9.5889 9.5889 9.8240 9.8240 10.3572 10.3572 10.7878 10.7878 11.2265 11.2265 11.5337 11.5337 11.8734 11.8734 12.5952 12.5952 12.7023 12.7023 13.1597 13.1597 18.0061 18.0061 19.8922 19.8922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.3000 0.2020 ( 818 PWs) bands (ev): 7.2877 7.2877 9.2990 9.2990 10.0934 10.0934 10.4714 10.4714 10.8058 10.8058 11.1214 11.1214 11.4128 11.4128 11.7593 11.7593 12.5431 12.5431 12.9361 12.9361 13.1288 13.1288 15.8908 15.8908 20.6103 20.6103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3031 ( 814 PWs) bands (ev): 8.0008 8.0008 8.7638 8.7638 10.4614 10.4614 10.6365 10.6365 10.8357 10.8357 11.0182 11.0182 11.2575 11.2575 11.6054 11.6054 12.5917 12.5917 12.9076 12.9076 13.4428 13.4428 14.3021 14.3021 21.7560 21.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000-0.0000 ( 818 PWs) bands (ev): 7.8771 7.8771 9.7148 9.7148 10.0425 10.0425 10.1090 10.1090 10.4504 10.4504 10.9889 10.9889 11.7571 11.7571 11.8985 11.8985 12.3635 12.3635 12.9634 12.9634 13.3836 13.3836 16.5832 16.5832 22.2597 22.2597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1010 ( 817 PWs) bands (ev): 7.9650 7.9650 9.5087 9.5087 10.0543 10.0543 10.2729 10.2729 10.6873 10.6873 11.0124 11.0124 11.5829 11.5829 11.7768 11.7768 12.6005 12.6005 13.0361 13.0361 13.3450 13.3450 16.5251 16.5251 20.5001 20.5001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2020 ( 819 PWs) bands (ev): 8.1728 8.1728 9.1096 9.1096 10.3385 10.3385 10.6332 10.6332 10.9344 10.9344 11.1404 11.1404 11.3728 11.3728 11.5865 11.5865 12.8437 12.8437 13.2050 13.2050 13.2956 13.2956 15.8980 15.8980 19.2932 19.2932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1696 0.1696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000 0.3031 ( 814 PWs) bands (ev): 8.4105 8.4105 8.7612 8.7612 10.6485 10.6485 10.8526 10.8526 11.0326 11.0326 11.3116 11.3116 11.3908 11.3908 11.5847 11.5847 12.7649 12.7649 13.1904 13.1904 13.7124 13.7124 14.6251 14.6251 19.5960 19.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.0000 ( 820 PWs) bands (ev): 8.9582 8.9582 9.1488 9.1488 10.0175 10.0175 10.2999 10.2999 10.3578 10.3578 10.7621 10.7621 11.7864 11.7864 11.9985 11.9985 12.3128 12.3128 12.8672 12.8672 14.0522 14.0522 15.1874 15.1874 24.6014 24.6014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.1010 ( 824 PWs) bands (ev): 8.8641 8.8641 9.0258 9.0258 10.2339 10.2339 10.3051 10.3051 10.6341 10.6341 10.8605 10.8605 11.6656 11.6656 11.6912 11.6912 12.6113 12.6113 13.0164 13.0164 14.0697 14.0697 15.1002 15.1002 22.2707 22.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.5000 0.2020 ( 816 PWs) bands (ev): 8.6757 8.6757 8.8264 8.8264 10.5058 10.5058 10.6237 10.6237 11.0443 11.0443 11.1962 11.1962 11.3838 11.3838 11.5413 11.5413 12.8283 12.8283 13.2733 13.2733 14.1434 14.1434 14.7975 14.7975 20.2159 20.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3877 0.3877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.3031 ( 816 PWs) bands (ev): 8.5439 8.5439 8.7016 8.7016 10.7009 10.7009 10.7826 10.7826 11.0082 11.0082 11.4494 11.4494 11.6573 11.6573 11.8537 11.8537 12.7454 12.7454 13.4239 13.4239 14.2527 14.2527 14.3381 14.3381 19.0413 19.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 815 PWs) bands (ev): 6.1331 6.1331 9.3478 9.3478 9.8995 9.8995 10.3327 10.3327 10.7508 10.7508 11.4569 11.4569 11.7803 11.7803 11.8434 11.8434 12.4633 12.4633 12.6396 12.6396 13.3439 13.3439 19.3659 19.3659 22.2244 22.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1010 ( 809 PWs) bands (ev): 6.3556 6.3556 9.4247 9.4247 9.9390 9.9390 10.3493 10.3493 10.6100 10.6100 11.3011 11.3011 11.7839 11.7839 11.8972 11.8972 12.4711 12.4711 12.7300 12.7300 13.1941 13.1941 17.8142 17.8142 22.5687 22.5687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.2020 ( 814 PWs) bands (ev): 6.9882 6.9882 9.4594 9.4594 10.0428 10.0428 10.3484 10.3484 10.4072 10.4072 11.1180 11.1180 11.7208 11.7208 11.8362 11.8362 12.4331 12.4331 12.8324 12.8324 13.0649 13.0649 15.8116 15.8116 23.5155 23.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3202 0.3202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3031 ( 819 PWs) bands (ev): 7.8986 7.8986 8.9076 8.9076 10.1587 10.1587 10.3556 10.3556 10.5676 10.5676 10.9470 10.9470 11.4588 11.4588 11.9553 11.9553 12.3079 12.3079 12.4600 12.4600 13.6082 13.6082 14.4352 14.4352 24.8669 24.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 817 PWs) bands (ev): 7.1334 7.1334 9.5183 9.5183 10.0510 10.0510 10.2430 10.2430 10.3177 10.3177 11.2900 11.2900 12.0165 12.0165 12.0769 12.0769 12.4753 12.4753 12.7614 12.7614 13.2692 13.2692 19.6148 19.6148 20.9538 20.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.1010 ( 815 PWs) bands (ev): 7.3258 7.3258 9.6329 9.6329 10.0160 10.0160 10.1128 10.1128 10.4339 10.4339 11.1614 11.1614 11.8846 11.8846 12.1063 12.1063 12.6250 12.6250 12.8141 12.8141 13.1692 13.1692 18.8506 18.8506 20.2156 20.2156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6434 0.6434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.2020 ( 816 PWs) bands (ev): 7.8512 7.8512 9.6394 9.6394 9.9958 9.9958 10.2235 10.2235 10.5120 10.5120 10.9556 10.9556 11.6753 11.6753 12.0382 12.0382 12.5087 12.5087 12.9217 12.9217 13.3559 13.3559 16.7216 16.7216 20.9978 20.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3000 0.3031 ( 820 PWs) bands (ev): 8.5347 8.5347 9.1956 9.1956 10.3243 10.3243 10.4234 10.4234 10.5509 10.5509 10.8028 10.8028 11.3577 11.3577 11.9765 11.9765 12.4236 12.4236 12.6711 12.6711 14.0710 14.0710 15.1099 15.1099 22.2146 22.2146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 821 PWs) bands (ev): 8.2129 8.2129 9.4748 9.4748 9.8355 9.8355 9.9920 9.9920 10.4945 10.4945 11.1653 11.1653 12.2171 12.2171 12.3155 12.3155 12.5016 12.5016 13.1110 13.1110 13.4337 13.4337 16.9750 16.9750 22.9024 22.9024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1010 ( 821 PWs) bands (ev): 8.3352 8.3352 9.5219 9.5219 9.8499 9.8499 9.9682 9.9682 10.6076 10.6076 11.1166 11.1166 11.9411 11.9411 12.1313 12.1313 12.8297 12.8297 13.1615 13.1615 13.4958 13.4958 17.1032 17.1032 20.9146 20.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3648 0.3648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2020 ( 814 PWs) bands (ev): 8.6210 8.6210 9.3998 9.3998 10.0307 10.0307 10.1951 10.1951 10.7060 10.7060 11.0579 11.0579 11.5948 11.5948 11.9734 11.9734 12.7593 12.7593 13.2750 13.2750 13.9348 13.9348 16.9472 16.9472 19.4589 19.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3031 ( 817 PWs) bands (ev): 8.9049 8.9049 9.1738 9.1738 10.2903 10.2903 10.5656 10.5656 10.7146 10.7146 11.0558 11.0558 11.3037 11.3037 11.8976 11.8976 12.5974 12.5974 13.1832 13.1832 14.7328 14.7328 15.8114 15.8114 19.8588 19.8588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 820 PWs) bands (ev): 8.9930 8.9930 9.1069 9.1069 9.7522 9.7522 9.8845 9.8845 10.5973 10.5973 11.0930 11.0930 12.3840 12.3840 12.4478 12.4478 12.4922 12.4922 13.0008 13.0008 14.3670 14.3670 15.2839 15.2839 25.0072 25.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1010 ( 820 PWs) bands (ev): 9.0234 9.0234 9.1254 9.1254 9.8353 9.8353 9.9434 9.9434 10.6487 10.6487 11.1213 11.1213 11.9786 11.9786 12.1798 12.1798 12.7891 12.7891 13.2148 13.2148 14.5951 14.5951 15.3315 15.3315 22.6750 22.6750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9188 0.9188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.2020 ( 816 PWs) bands (ev): 9.0411 9.0411 9.1239 9.1239 10.0717 10.0717 10.1979 10.1979 10.7402 10.7402 11.1993 11.1993 11.5459 11.5459 11.9601 11.9601 12.8054 12.8054 13.4174 13.4174 15.1673 15.1673 15.4825 15.4825 20.5474 20.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7736 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.3031 ( 818 PWs) bands (ev): 9.0232 9.0232 9.1012 9.1012 10.2558 10.2558 10.5271 10.5271 10.8436 10.8436 11.2286 11.2286 11.3499 11.3499 11.8810 11.8810 12.6788 12.6788 13.4186 13.4186 15.6653 15.6653 15.7396 15.7396 19.2108 19.2108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000-0.0000 ( 831 PWs) bands (ev): 7.8551 7.8551 9.3505 9.3505 9.7570 9.7570 9.8771 9.8771 10.8158 10.8158 11.5206 11.5206 12.3767 12.3767 12.4482 12.4482 12.5152 12.5152 12.8415 12.8415 13.3154 13.3154 19.3497 19.3497 22.2439 22.2439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1937 0.1937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.1010 ( 821 PWs) bands (ev): 8.0416 8.0416 9.4703 9.4703 9.8083 9.8083 9.8464 9.8464 10.7836 10.7836 11.2452 11.2452 12.1430 12.1430 12.4611 12.4611 12.7087 12.7087 13.1095 13.1095 13.1700 13.1700 19.7546 19.7546 20.1107 20.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3000 0.3000 0.2020 ( 818 PWs) bands (ev): 8.5434 8.5434 9.7278 9.7278 9.8036 9.8036 9.9740 9.9740 10.6733 10.6733 10.8240 10.8240 11.8554 11.8554 12.4281 12.4281 12.5789 12.5789 12.8889 12.8889 13.8883 13.8883 17.8154 17.8154 20.8400 20.8400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.3031 ( 815 PWs) bands (ev): 9.1526 9.1526 9.5721 9.5721 10.1353 10.1353 10.2160 10.2160 10.4812 10.4812 10.5273 10.5273 11.5074 11.5074 12.3710 12.3710 12.4339 12.4339 12.7140 12.7140 14.8314 14.8314 16.0706 16.0706 22.3548 22.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.4000-0.0000 ( 827 PWs) bands (ev): 8.4469 8.4469 9.1155 9.1155 9.5334 9.5334 9.5951 9.5951 11.2410 11.2410 11.9353 11.9353 12.5245 12.5245 12.7028 12.7028 12.8302 12.8302 13.2486 13.2486 13.4597 13.4597 17.3160 17.3160 23.5746 23.5747 occupation numbers 1.0000 1.0000 1.0000 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 0.3557 0.3557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000 0.1010 ( 827 PWs) bands (ev): 8.6060 8.6060 9.2245 9.2245 9.5918 9.5918 9.6392 9.6392 11.1565 11.1565 11.5894 11.5894 12.2433 12.2433 12.5952 12.5952 12.9593 12.9593 13.2974 13.2974 13.8329 13.8329 17.6843 17.6843 21.6587 21.6587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2020 ( 816 PWs) bands (ev): 9.0165 9.0165 9.4719 9.4719 9.7260 9.7260 9.8374 9.8374 10.8274 10.8274 11.1030 11.1030 11.8879 11.8879 12.5275 12.5275 12.7042 12.7042 13.2828 13.2828 14.7681 14.7681 18.3106 18.3106 19.7445 19.7445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3000 0.4000 0.3031 ( 815 PWs) bands (ev): 9.4587 9.4587 9.6345 9.6345 9.9198 9.9198 10.1388 10.1388 10.4255 10.4255 10.7849 10.7849 11.5616 11.5616 12.4373 12.4373 12.5301 12.5301 13.2184 13.2184 15.8829 15.8829 17.2160 17.2160 20.3538 20.3538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 824 PWs) bands (ev): 8.7892 8.7892 8.8754 8.8754 9.4491 9.4491 9.4984 9.4984 11.3850 11.3850 12.0812 12.0812 12.6007 12.6007 12.8923 12.8923 12.9157 12.9157 13.1501 13.1501 14.7779 14.7779 15.4023 15.4023 25.0531 25.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.1010 ( 828 PWs) bands (ev): 8.9183 8.9183 8.9885 8.9885 9.5146 9.5146 9.5690 9.5690 11.2703 11.2703 11.8215 11.8215 12.2679 12.2679 12.6845 12.6845 12.8847 12.8847 13.3986 13.3986 15.2687 15.2687 15.6896 15.6896 23.4074 23.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.2020 ( 816 PWs) bands (ev): 9.2343 9.2343 9.2665 9.2665 9.6936 9.6936 9.7895 9.7895 10.9049 10.9049 11.3120 11.3120 11.8435 11.8435 12.5423 12.5423 12.7482 12.7482 13.4875 13.4875 16.2853 16.2853 16.4269 16.4269 21.2584 21.2584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.3031 ( 818 PWs) bands (ev): 9.5234 9.5234 9.6025 9.6025 9.8234 9.8234 10.0516 10.0516 10.5188 10.5188 10.9840 10.9840 11.5272 11.5272 12.4331 12.4331 12.6211 12.6211 13.4529 13.4529 17.2397 17.2397 17.3506 17.3506 19.6661 19.6661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 830 PWs) bands (ev): 8.5279 8.5279 8.8200 8.8200 9.3039 9.3039 9.3345 9.3345 11.9878 11.9878 12.5407 12.5407 13.0086 13.0086 13.1226 13.1226 13.2579 13.2579 13.3014 13.3014 13.6644 13.6644 16.8572 16.8572 22.4790 22.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1010 ( 825 PWs) bands (ev): 8.6869 8.6869 8.9442 8.9442 9.3825 9.3825 9.4099 9.4099 11.8312 11.8312 12.1175 12.1175 12.4390 12.4390 12.8911 12.8911 13.1593 13.1593 13.4535 13.4535 14.5585 14.5585 17.4222 17.4222 22.3604 22.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 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 0.2020 ( 819 PWs) bands (ev): 9.1039 9.1039 9.2706 9.2706 9.5951 9.5951 9.6463 9.6463 11.2000 11.2000 11.3280 11.3280 12.1037 12.1037 12.6350 12.6350 12.9445 12.9445 13.5019 13.5019 15.8411 15.8411 18.7682 18.7682 20.6247 20.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.3031 ( 816 PWs) bands (ev): 9.5224 9.5224 9.7006 9.7006 9.8573 9.8573 10.0336 10.0336 10.4621 10.4621 10.7030 10.7030 11.7306 11.7306 12.5600 12.5600 12.7190 12.7190 13.5154 13.5154 17.2231 17.2231 18.7852 18.7852 20.5111 20.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5000 0.0000 ( 816 PWs) bands (ev): 8.5769 8.5769 8.6734 8.6734 9.2185 9.2185 9.2458 9.2458 12.2755 12.2755 12.6787 12.6787 13.1833 13.1833 13.2214 13.2214 13.2795 13.2795 13.3061 13.3061 15.1643 15.1643 15.4344 15.4344 23.0207 23.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5000 0.1010 ( 832 PWs) bands (ev): 8.7274 8.7274 8.8028 8.8028 9.3026 9.3026 9.3311 9.3311 12.0833 12.0833 12.4168 12.4168 12.4924 12.4924 12.8653 12.8653 13.1847 13.1847 13.6441 13.6441 15.9119 15.9119 16.0565 16.0565 23.1116 23.1116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0403 0.0403 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 0.2020 ( 820 PWs) bands (ev): 9.1256 9.1256 9.1354 9.1354 9.5494 9.5494 9.5861 9.5861 11.3575 11.3575 11.5109 11.5109 12.1173 12.1173 12.6780 12.6780 12.9682 12.9682 13.7173 13.7173 17.3193 17.3193 17.3691 17.3691 22.4887 22.4888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5000 0.3031 ( 812 PWs) bands (ev): 9.4570 9.4570 9.5992 9.5992 9.8878 9.8878 9.9864 9.9864 10.5794 10.5794 10.7940 10.7940 11.7307 11.7307 12.6310 12.6310 12.7387 12.7387 13.7295 13.7295 18.8461 18.8461 18.8866 18.8866 20.6760 20.6760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 824 PWs) bands (ev): 8.4937 8.4937 8.5978 8.5978 9.1322 9.1322 9.1579 9.1579 12.6772 12.6772 12.7087 12.7087 13.2876 13.2876 13.2906 13.2906 13.3940 13.3940 13.9416 13.9416 15.3435 15.3435 15.3566 15.3566 22.1707 22.1707 occupation numbers 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1010 ( 828 PWs) bands (ev): 8.6465 8.6465 8.7286 8.7286 9.2247 9.2247 9.2511 9.2511 12.5328 12.5328 12.6006 12.6006 12.6468 12.6468 12.7026 12.7026 13.2850 13.2850 13.9398 13.9398 16.2274 16.2274 16.2378 16.2378 22.2212 22.2212 occupation numbers 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5000 0.2020 ( 824 PWs) bands (ev): 9.0501 9.0501 9.0542 9.0542 9.5012 9.5012 9.5310 9.5310 11.6019 11.6019 11.6143 11.6143 12.1761 12.1761 12.6828 12.6828 13.0287 13.0287 13.9397 13.9397 17.8627 17.8627 17.8706 17.8706 22.3990 22.3991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3031 ( 816 PWs) bands (ev): 9.3603 9.3603 9.4843 9.4843 9.9411 9.9411 9.9859 9.9859 10.7633 10.7633 10.7640 10.7640 11.7426 11.7426 12.6846 12.6846 12.7733 12.7733 13.9399 13.9399 19.7600 19.7600 19.7675 19.7675 21.8385 21.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9730 0.9730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8221 ev ! total energy = -161.76049530 Ry Harris-Foulkes estimate = -161.76049530 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.87672796 Ry hartree contribution = 29.88512865 Ry xc contribution = -72.37868272 Ry ewald contribution = -110.38991915 Ry smearing contrib. (-TS) = -0.00029412 Ry convergence has been achieved in 13 iterations Writing output data file FeNi.save init_run : 1.11s CPU 1.19s WALL ( 1 calls) electrons : 22.47s CPU 23.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.63s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.14s CPU 19.13s WALL ( 13 calls) sum_band : 4.01s CPU 4.09s WALL ( 13 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.01s CPU 0.01s WALL ( 14 calls) newd : 0.32s CPU 0.32s WALL ( 14 calls) mix_rho : 0.02s CPU 0.01s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 2268 calls) cegterg : 17.50s CPU 18.14s WALL ( 1092 calls) Called by sum_band: sum_band:bec : 2.15s CPU 2.16s WALL ( 1092 calls) addusdens : 0.08s CPU 0.08s WALL ( 13 calls) Called by *egterg: h_psi : 9.15s CPU 9.44s WALL ( 3491 calls) s_psi : 0.52s CPU 0.57s WALL ( 3491 calls) g_psi : 0.02s CPU 0.01s WALL ( 2315 calls) cdiaghg : 7.06s CPU 7.28s WALL ( 3407 calls) cegterg:over : 0.44s CPU 0.47s WALL ( 2315 calls) cegterg:upda : 0.30s CPU 0.31s WALL ( 2315 calls) cegterg:last : 0.18s CPU 0.16s WALL ( 1092 calls) cdiaghg:chol : 0.38s CPU 0.40s WALL ( 3407 calls) cdiaghg:inve : 0.10s CPU 0.09s WALL ( 3407 calls) cdiaghg:para : 0.46s CPU 0.53s WALL ( 6814 calls) Called by h_psi: h_psi:vloc : 7.98s CPU 8.11s WALL ( 3491 calls) h_psi:vnl : 1.17s CPU 1.31s WALL ( 3491 calls) add_vuspsi : 0.75s CPU 0.78s WALL ( 3491 calls) General routines calbec : 0.58s CPU 0.70s WALL ( 4583 calls) fft : 0.03s CPU 0.02s WALL ( 418 calls) ffts : 0.01s CPU 0.00s WALL ( 108 calls) fftw : 9.04s CPU 9.24s WALL ( 341908 calls) interpolate : 0.01s CPU 0.01s WALL ( 108 calls) Parallel routines fft_scatter : 5.68s CPU 5.95s WALL ( 342434 calls) PWSCF : 26.40s CPU 30.15s WALL This run was terminated on: 18:10:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=