Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:58:20 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 20 14 4 566 336 56 Max 21 15 5 571 346 61 Sum 749 517 161 20445 12287 2059 bravais-lattice index = 14 lattice parameter (alat) = 5.3819 a.u. unit-cell volume = 211.4468 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 5.381940 celldm(2)= 1.000000 celldm(3)= 1.356390 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 1.356390 ) 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 0.737251 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 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 Nb 13.00 92.90640 Nb( 1.00) Ir 17.00 192.21700 Ir( 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= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1053215), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2106431), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3159646), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1053215), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2106431), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3159646), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1053215), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2106431), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3159646), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1053215), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2106431), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3159646), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1053215), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2106431), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3159646), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1053215), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2106431), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3159646), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1053215), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2106431), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3159646), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1053215), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2106431), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3159646), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1053215), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2106431), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3159646), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1053215), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2106431), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3159646), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1053215), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2106431), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3159646), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1053215), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2106431), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3159646), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1053215), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2106431), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3159646), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1053215), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2106431), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3159646), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1053215), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2106431), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3159646), wk = 0.0141093 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1428571), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2857143), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.4285714), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1428571), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2857143), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.4285714), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1428571), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2857143), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.4285714), wk = 0.0141093 Dense grid: 20445 G-vectors FFT dimensions: ( 32, 32, 45) Smooth grid: 12287 G-vectors FFT dimensions: ( 25, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 90, 38) NL pseudopotentials 0.05 Mb ( 45, 68) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 569) G-vector shells 0.00 Mb ( 295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 90, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.25 Mb ( 2048, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 29.99852, renormalised to 30.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 22.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.9 total cpu time spent up to now is 6.6 secs total energy = -343.37396801 Ry Harris-Foulkes estimate = -343.41914493 Ry estimated scf accuracy < 0.07118568 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.9 secs total energy = -343.35815929 Ry Harris-Foulkes estimate = -343.41358707 Ry estimated scf accuracy < 0.11986765 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.5 total cpu time spent up to now is 11.1 secs total energy = -343.37701394 Ry Harris-Foulkes estimate = -343.41325494 Ry estimated scf accuracy < 0.15309308 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs total energy = -343.39518288 Ry Harris-Foulkes estimate = -343.39535777 Ry estimated scf accuracy < 0.00073124 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 2.8 total cpu time spent up to now is 15.3 secs total energy = -343.39533934 Ry Harris-Foulkes estimate = -343.39535542 Ry estimated scf accuracy < 0.00004244 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.3 total cpu time spent up to now is 17.4 secs total energy = -343.39534645 Ry Harris-Foulkes estimate = -343.39534717 Ry estimated scf accuracy < 0.00000230 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-09, avg # of iterations = 1.5 total cpu time spent up to now is 19.1 secs total energy = -343.39534673 Ry Harris-Foulkes estimate = -343.39534673 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-11, avg # of iterations = 2.9 total cpu time spent up to now is 21.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1529 PWs) bands (ev): -69.8530 -69.8530 -36.6548 -36.6548 -32.7037 -32.7037 -23.1547 -23.1547 -23.0256 -23.0256 -9.9731 -9.9731 -7.9524 -7.9524 -7.6066 -7.6066 13.5521 13.5521 16.1114 16.1114 16.4881 16.4881 19.5769 19.5769 19.9087 19.9087 21.0681 21.0681 21.9174 21.9174 23.6143 23.6143 25.7371 25.7371 26.4635 26.4635 26.4760 26.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1053 ( 1545 PWs) bands (ev): -69.8531 -69.8531 -36.6556 -36.6556 -32.7036 -32.7036 -23.1526 -23.1526 -23.0254 -23.0254 -9.9809 -9.9809 -7.9669 -7.9669 -7.6088 -7.6088 13.8448 13.8448 16.2954 16.2954 16.6002 16.6002 19.6941 19.6941 20.0268 20.0268 20.8551 20.8551 21.9331 21.9331 23.1801 23.1801 24.9862 24.9862 25.9260 25.9260 26.1178 26.1178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2106 ( 1550 PWs) bands (ev): -69.8531 -69.8531 -36.6571 -36.6571 -32.7028 -32.7028 -23.1478 -23.1478 -23.0246 -23.0246 -9.9985 -9.9985 -7.9988 -7.9988 -7.6135 -7.6135 14.6248 14.6248 16.7846 16.7846 16.8993 16.8993 19.9746 19.9746 20.1170 20.1170 20.5486 20.5486 21.8968 21.8968 22.0153 22.0153 23.8270 23.8270 24.8016 24.8016 25.0256 25.0256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3160 ( 1546 PWs) bands (ev): -69.8530 -69.8530 -36.6582 -36.6582 -32.7020 -32.7020 -23.1439 -23.1439 -23.0240 -23.0240 -10.0128 -10.0128 -8.0238 -8.0238 -7.6172 -7.6172 15.4653 15.4653 17.2211 17.2211 17.3677 17.3677 19.6693 19.6693 19.8582 19.8582 20.8401 20.8401 20.8845 20.8845 22.1240 22.1240 23.0748 23.0748 23.9443 23.9443 24.1324 24.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0806 0.0806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.0000 ( 1537 PWs) bands (ev): -69.8517 -69.8517 -36.6592 -36.6592 -32.6908 -32.6908 -23.1585 -23.1585 -23.0419 -23.0419 -9.9974 -9.9974 -7.9813 -7.9813 -7.6600 -7.6600 13.8879 13.8879 16.3325 16.3325 16.7318 16.7318 19.4896 19.4896 19.9231 19.9231 21.1929 21.1929 21.7653 21.7653 23.5908 23.5908 24.0364 24.0364 25.9601 25.9601 26.4341 26.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.1053 ( 1543 PWs) bands (ev): -69.8517 -69.8517 -36.6599 -36.6599 -32.6905 -32.6905 -23.1570 -23.1570 -23.0418 -23.0418 -10.0036 -10.0036 -7.9941 -7.9941 -7.6613 -7.6613 14.1588 14.1588 16.5095 16.5095 16.8399 16.8399 19.5578 19.5578 19.9905 19.9905 21.0951 21.0951 21.7456 21.7456 22.9717 22.9717 23.8167 23.8167 25.4833 25.4833 26.4790 26.4790 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.2106 ( 1541 PWs) bands (ev): -69.8517 -69.8517 -36.6611 -36.6611 -32.6896 -32.6896 -23.1535 -23.1535 -23.0414 -23.0414 -10.0176 -10.0176 -8.0223 -8.0223 -7.6644 -7.6644 14.8812 14.8812 16.9448 16.9448 17.1539 17.1539 19.6105 19.6105 20.1530 20.1530 20.8854 20.8854 21.5244 21.5244 21.8044 21.8044 23.4249 23.4249 24.7977 24.7977 25.9496 25.9496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.3160 ( 1550 PWs) bands (ev): -69.8517 -69.8517 -36.6622 -36.6622 -32.6891 -32.6891 -23.1508 -23.1508 -23.0411 -23.0411 -10.0290 -10.0290 -8.0445 -8.0445 -7.6670 -7.6670 15.6675 15.6675 17.3535 17.3535 17.5512 17.5512 19.4269 19.4269 19.9557 19.9557 20.6571 20.6571 20.9137 20.9137 21.6376 21.6376 23.3772 23.3772 24.3700 24.3700 24.5856 24.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222-0.0000 ( 1539 PWs) bands (ev): -69.8484 -69.8484 -36.6704 -36.6704 -32.6576 -32.6576 -23.1824 -23.1824 -23.0681 -23.0681 -10.0707 -10.0707 -8.1035 -8.1035 -7.7250 -7.7250 14.8016 14.8016 16.8202 16.8202 17.4669 17.4669 19.1493 19.1493 20.1418 20.1418 21.0932 21.0932 21.6257 21.6257 22.2952 22.2952 23.8700 23.8700 24.8479 24.8479 25.9427 25.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.1053 ( 1541 PWs) bands (ev): -69.8484 -69.8484 -36.6707 -36.6707 -32.6573 -32.6573 -23.1827 -23.1827 -23.0681 -23.0681 -10.0730 -10.0730 -8.1105 -8.1105 -7.7262 -7.7262 14.9799 14.9799 16.9461 16.9461 17.5812 17.5812 19.2020 19.2020 20.0714 20.0714 21.1436 21.1436 21.5498 21.5498 21.9382 21.9382 23.7390 23.7390 24.6253 24.6253 26.1892 26.1892 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.2106 ( 1538 PWs) bands (ev): -69.8483 -69.8483 -36.6715 -36.6715 -32.6564 -32.6564 -23.1833 -23.1833 -23.0680 -23.0680 -10.0780 -10.0780 -8.1260 -8.1260 -7.7289 -7.7289 15.4412 15.4412 17.1925 17.1925 17.9401 17.9401 19.2276 19.2276 20.0274 20.0274 21.0013 21.0013 21.2105 21.2105 21.4558 21.4558 23.5575 23.5575 24.6505 24.6505 26.2830 26.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.3160 ( 1541 PWs) bands (ev): -69.8483 -69.8483 -36.6721 -36.6721 -32.6558 -32.6558 -23.1837 -23.1837 -23.0681 -23.0681 -10.0821 -10.0821 -8.1383 -8.1383 -7.7311 -7.7311 15.9178 15.9178 17.3630 17.3630 18.2302 18.2302 19.2609 19.2609 20.1668 20.1668 20.5171 20.5171 20.7743 20.7743 21.2881 21.2881 23.9896 23.9896 25.0997 25.0997 25.3961 25.3961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1549 PWs) bands (ev): -69.8446 -69.8446 -36.6832 -36.6832 -32.6197 -32.6197 -23.2320 -23.2320 -23.0745 -23.0745 -10.1768 -10.1768 -8.2705 -8.2705 -7.7338 -7.7338 16.0011 16.0011 17.4777 17.4777 18.2603 18.2603 18.8876 18.8876 20.3213 20.3213 20.8209 20.8209 21.0648 21.0648 21.2738 21.2738 23.8732 23.8732 24.6186 24.6186 25.3247 25.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1053 ( 1542 PWs) bands (ev): -69.8445 -69.8445 -36.6832 -36.6832 -32.6192 -32.6192 -23.2340 -23.2340 -23.0750 -23.0750 -10.1746 -10.1746 -8.2717 -8.2717 -7.7341 -7.7341 15.9428 15.9428 17.4547 17.4547 18.3377 18.3377 19.0957 19.0957 20.0872 20.0872 20.7993 20.7993 21.1181 21.1181 21.3743 21.3743 24.0176 24.0176 24.5194 24.5194 25.6691 25.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.2106 ( 1544 PWs) bands (ev): -69.8445 -69.8445 -36.6835 -36.6835 -32.6184 -32.6184 -23.2385 -23.2385 -23.0761 -23.0761 -10.1698 -10.1698 -8.2746 -8.2746 -7.7349 -7.7349 15.8634 15.8634 17.2239 17.2239 18.6988 18.6988 19.4636 19.4636 19.9013 19.9013 20.5794 20.5794 21.1875 21.1875 21.6788 21.6788 24.2861 24.2861 24.6583 24.6583 26.1347 26.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3160 ( 1543 PWs) bands (ev): -69.8445 -69.8445 -36.6836 -36.6836 -32.6177 -32.6177 -23.2420 -23.2420 -23.0770 -23.0770 -10.1659 -10.1659 -8.2769 -8.2769 -7.7356 -7.7356 15.8544 15.8544 16.9392 16.9392 19.1055 19.1055 19.5839 19.5839 20.0872 20.0872 20.2669 20.2669 21.1995 21.1995 22.0797 22.0797 24.4757 24.4757 25.4741 25.4741 26.0465 26.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6935 0.6935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.0000 ( 1541 PWs) bands (ev): -69.8420 -69.8420 -36.6915 -36.6915 -32.5945 -32.5945 -23.2701 -23.2701 -23.0721 -23.0721 -10.2596 -10.2596 -8.3708 -8.3708 -7.7268 -7.7268 16.9221 16.9221 18.1835 18.1835 18.4984 18.4984 18.9204 18.9204 20.2201 20.2201 20.3159 20.3159 20.6455 20.6455 21.1336 21.1336 23.3361 23.3361 24.8553 24.8553 24.8963 24.8963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.1053 ( 1537 PWs) bands (ev): -69.8420 -69.8420 -36.6914 -36.6914 -32.5940 -32.5940 -23.2731 -23.2731 -23.0731 -23.0731 -10.2546 -10.2546 -8.3691 -8.3691 -7.7259 -7.7259 16.5899 16.5899 17.6328 17.6328 18.5916 18.5916 19.6051 19.6051 20.0647 20.0647 20.6792 20.6792 20.8635 20.8635 20.9432 20.9432 23.8431 23.8431 24.8274 24.8274 25.2320 25.2320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.2106 ( 1536 PWs) bands (ev): -69.8420 -69.8420 -36.6912 -36.6912 -32.5931 -32.5931 -23.2797 -23.2797 -23.0754 -23.0754 -10.2436 -10.2436 -8.3654 -8.3654 -7.7239 -7.7239 16.0503 16.0503 16.9854 16.9854 18.8666 18.8666 19.6795 19.6795 20.2475 20.2475 20.8197 20.8197 21.2330 21.2330 21.9251 21.9251 24.6330 24.6330 24.8089 24.8089 25.9073 25.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.3160 ( 1537 PWs) bands (ev): -69.8420 -69.8420 -36.6911 -36.6911 -32.5925 -32.5925 -23.2850 -23.2850 -23.0773 -23.0773 -10.2347 -10.2347 -8.3623 -8.3623 -7.7223 -7.7223 15.7192 15.7192 16.6187 16.6187 19.0265 19.0265 19.5693 19.5693 20.0080 20.0080 21.4799 21.4799 21.7743 21.7743 22.9496 22.9496 24.2259 24.2259 25.5552 25.5552 26.3518 26.3518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1111-0.0000 ( 1545 PWs) bands (ev): -69.8504 -69.8504 -36.6636 -36.6636 -32.6780 -32.6780 -23.1598 -23.1598 -23.0609 -23.0609 -10.0199 -10.0199 -7.9946 -7.9946 -7.7274 -7.7274 14.2153 14.2153 16.5699 16.5699 16.9401 16.9401 19.2747 19.2747 20.0044 20.0044 21.2277 21.2277 21.7131 21.7131 23.2435 23.2435 23.6225 23.6225 25.4265 25.4265 26.5209 26.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1111 0.1053 ( 1546 PWs) bands (ev): -69.8504 -69.8504 -36.6641 -36.6641 -32.6776 -32.6776 -23.1587 -23.1587 -23.0609 -23.0609 -10.0249 -10.0249 -8.0065 -8.0065 -7.7277 -7.7277 14.4720 14.4720 16.7577 16.7577 17.0288 17.0288 19.3348 19.3348 19.9980 19.9980 21.1958 21.1958 21.5864 21.5864 22.6336 22.6336 23.7019 23.7019 25.4421 25.4421 25.9306 25.9306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1111 0.2106 ( 1540 PWs) bands (ev): -69.8504 -69.8504 -36.6652 -36.6652 -32.6766 -32.6766 -23.1563 -23.1563 -23.0609 -23.0609 -10.0361 -10.0361 -8.0326 -8.0326 -7.7286 -7.7286 15.1586 15.1586 17.2443 17.2443 17.2592 17.2592 19.3978 19.3978 19.9774 19.9774 20.8490 20.8490 21.3475 21.3475 21.8248 21.8248 23.6848 23.6848 24.7787 24.7787 25.2861 25.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1111 0.3160 ( 1542 PWs) bands (ev): -69.8503 -69.8503 -36.6661 -36.6661 -32.6759 -32.6759 -23.1542 -23.1542 -23.0610 -23.0610 -10.0453 -10.0453 -8.0530 -8.0530 -7.7297 -7.7297 15.9224 15.9224 17.4903 17.4903 17.7338 17.7338 19.2394 19.2394 19.7865 19.7865 20.3636 20.3636 21.2917 21.2917 21.4551 21.4551 23.6261 23.6261 23.9270 23.9270 25.2286 25.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2222-0.0000 ( 1536 PWs) bands (ev): -69.8470 -69.8470 -36.6745 -36.6745 -32.6447 -32.6447 -23.1788 -23.1788 -23.0924 -23.0924 -10.0881 -10.0881 -8.0914 -8.0914 -7.8142 -7.8142 15.0967 15.0967 17.0455 17.0455 17.6073 17.6073 18.8722 18.8722 19.9942 19.9942 20.8556 20.8556 21.9349 21.9349 22.2188 22.2188 23.8551 23.8551 24.4616 24.4616 26.2044 26.2044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2222 0.1053 ( 1533 PWs) bands (ev): -69.8470 -69.8470 -36.6748 -36.6748 -32.6442 -32.6442 -23.1792 -23.1792 -23.0925 -23.0925 -10.0900 -10.0900 -8.0982 -8.0982 -7.8149 -7.8149 15.2851 15.2851 17.2035 17.2035 17.6857 17.6857 18.9464 18.9464 19.8523 19.8523 20.6553 20.6553 21.7977 21.7977 22.2877 22.2877 23.7997 23.7997 24.5352 24.5352 25.8996 25.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2222 0.2106 ( 1540 PWs) bands (ev): -69.8470 -69.8470 -36.6755 -36.6755 -32.6435 -32.6435 -23.1800 -23.1800 -23.0929 -23.0929 -10.0946 -10.0946 -8.1134 -8.1134 -7.8166 -7.8166 15.7710 15.7710 17.4973 17.4973 17.9831 17.9831 19.0224 19.0224 19.6492 19.6492 20.3150 20.3150 21.5419 21.5419 22.0669 22.0669 23.6435 23.6435 24.8707 24.8707 25.3142 25.3142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8528 0.8528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.3160 ( 1545 PWs) bands (ev): -69.8470 -69.8470 -36.6761 -36.6761 -32.6429 -32.6429 -23.1806 -23.1806 -23.0933 -23.0933 -10.0983 -10.0983 -8.1255 -8.1255 -7.8179 -7.8179 16.2779 16.2779 17.6424 17.6424 18.2089 18.2089 19.0784 19.0784 19.7449 19.7449 20.2254 20.2254 20.8715 20.8715 21.8915 21.8915 23.6778 23.6778 24.3891 24.3891 25.7843 25.7843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3333-0.0000 ( 1535 PWs) bands (ev): -69.8432 -69.8432 -36.6871 -36.6871 -32.6066 -32.6066 -23.2292 -23.2292 -23.0984 -23.0984 -10.1877 -10.1877 -8.2577 -8.2577 -7.8205 -7.8205 16.2409 16.2409 17.5982 17.5982 18.2012 18.2012 18.6408 18.6408 19.6621 19.6621 20.3540 20.3540 21.7296 21.7296 22.0542 22.0542 23.7577 23.7577 24.7022 24.7022 25.6124 25.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9364 0.9364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1053 ( 1536 PWs) bands (ev): -69.8432 -69.8432 -36.6871 -36.6871 -32.6063 -32.6063 -23.2310 -23.2310 -23.0989 -23.0989 -10.1863 -10.1863 -8.2592 -8.2592 -7.8215 -7.8215 16.2204 16.2204 17.6730 17.6730 18.1854 18.1854 18.7953 18.7953 19.6594 19.6594 20.2503 20.2503 21.6465 21.6465 22.1149 22.1149 24.1162 24.1162 24.5153 24.5153 25.7000 25.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1455 0.1455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2106 ( 1544 PWs) bands (ev): -69.8432 -69.8432 -36.6874 -36.6874 -32.6056 -32.6056 -23.2352 -23.2352 -23.1001 -23.1001 -10.1832 -10.1832 -8.2626 -8.2626 -7.8237 -7.8237 16.2039 16.2039 17.4774 17.4774 18.4990 18.4990 19.2161 19.2161 19.6613 19.6613 20.1885 20.1885 21.4374 21.4374 22.1074 22.1074 24.1724 24.1724 25.0367 25.0367 25.7403 25.7403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2288 0.2288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3160 ( 1541 PWs) bands (ev): -69.8431 -69.8431 -36.6876 -36.6876 -32.6049 -32.6049 -23.2384 -23.2384 -23.1010 -23.1010 -10.1806 -10.1806 -8.2654 -8.2654 -7.8253 -7.8253 16.2243 16.2243 17.1938 17.1938 18.9293 18.9293 19.4579 19.4579 19.8540 19.8540 20.1876 20.1876 21.1921 21.1921 22.1528 22.1528 24.0673 24.0673 25.1017 25.1017 26.3391 26.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1539 PWs) bands (ev): -69.8407 -69.8407 -36.6953 -36.6953 -32.5818 -32.5818 -23.2688 -23.2688 -23.0950 -23.0950 -10.2662 -10.2662 -8.3604 -8.3604 -7.8097 -7.8097 17.2065 17.2065 17.9947 17.9947 18.2449 18.2449 18.5271 18.5271 19.3167 19.3167 20.1607 20.1607 21.6572 21.6572 22.2677 22.2677 23.4698 23.4698 24.9544 24.9544 25.2163 25.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4444 0.1053 ( 1534 PWs) bands (ev): -69.8407 -69.8407 -36.6952 -36.6952 -32.5813 -32.5813 -23.2713 -23.2713 -23.0959 -23.0959 -10.2626 -10.2626 -8.3595 -8.3595 -7.8098 -7.8098 16.8578 16.8578 17.6637 17.6637 18.3015 18.3015 18.9171 18.9171 19.7026 19.7026 20.3465 20.3465 21.5651 21.5651 21.8497 21.8497 24.0221 24.0221 25.0230 25.0230 25.6279 25.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4444 0.2106 ( 1538 PWs) bands (ev): -69.8407 -69.8407 -36.6952 -36.6952 -32.5805 -32.5805 -23.2771 -23.2771 -23.0982 -23.0982 -10.2546 -10.2546 -8.3575 -8.3575 -7.8101 -7.8101 16.3662 16.3662 17.1420 17.1420 18.6540 18.6540 19.2271 19.2271 20.0886 20.0886 20.8455 20.8455 21.5204 21.5204 21.8199 21.8199 24.2256 24.2256 25.7768 25.7768 26.2150 26.2150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4444 0.3160 ( 1543 PWs) bands (ev): -69.8407 -69.8407 -36.6951 -36.6951 -32.5799 -32.5799 -23.2818 -23.2818 -23.0999 -23.0999 -10.2482 -10.2482 -8.3559 -8.3559 -7.8103 -7.8103 16.0744 16.0744 16.8572 16.8572 18.8806 18.8806 19.3428 19.3428 19.9837 19.9837 21.4088 21.4088 21.8886 21.8886 22.1744 22.1744 23.9535 23.9535 26.2512 26.2512 26.7215 26.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 1537 PWs) bands (ev): -69.8437 -69.8437 -36.6851 -36.6851 -32.6118 -32.6118 -23.1732 -23.1732 -23.1497 -23.1497 -10.1425 -10.1425 -8.0748 -8.0748 -8.0071 -8.0071 15.8248 15.8248 17.3495 17.3495 18.1308 18.1308 18.4281 18.4281 19.4320 19.4320 20.3418 20.3418 22.4419 22.4419 22.7380 22.7380 23.5234 23.5234 24.2552 24.2552 26.4316 26.4316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222 0.1053 ( 1542 PWs) bands (ev): -69.8437 -69.8437 -36.6853 -36.6853 -32.6116 -32.6116 -23.1741 -23.1741 -23.1500 -23.1500 -10.1438 -10.1438 -8.0815 -8.0815 -8.0067 -8.0067 16.0320 16.0320 17.5418 17.5418 18.1388 18.1388 18.5481 18.5481 19.1996 19.1996 20.0965 20.0965 22.4728 22.4728 22.7187 22.7187 23.6635 23.6635 24.4998 24.4998 25.8182 25.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2222 0.2106 ( 1536 PWs) bands (ev): -69.8436 -69.8436 -36.6857 -36.6857 -32.6106 -32.6106 -23.1758 -23.1758 -23.1509 -23.1509 -10.1467 -10.1467 -8.0964 -8.0964 -8.0053 -8.0053 16.5578 16.5578 17.9848 17.9848 18.2105 18.2105 18.6919 18.6919 18.9099 18.9099 19.7940 19.7940 21.9697 21.9697 22.7079 22.7079 23.7197 23.7197 24.6367 24.6367 25.4519 25.4519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.3160 ( 1545 PWs) bands (ev): -69.8436 -69.8436 -36.6861 -36.6861 -32.6101 -32.6101 -23.1772 -23.1772 -23.1518 -23.1518 -10.1491 -10.1491 -8.1085 -8.1085 -8.0041 -8.0041 17.0946 17.0946 18.0612 18.0612 18.2013 18.2013 18.7764 18.7764 19.2594 19.2594 19.9161 19.9161 20.9175 20.9175 22.8627 22.8627 23.5272 23.5272 23.6994 23.6994 26.7027 26.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333-0.0000 ( 1539 PWs) bands (ev): -69.8399 -69.8399 -36.6972 -36.6972 -32.5743 -32.5743 -23.2258 -23.2258 -23.1548 -23.1548 -10.2249 -10.2249 -8.2365 -8.2365 -8.0121 -8.0121 16.5718 16.5718 17.3968 17.3968 17.9660 17.9660 18.5872 18.5872 18.9778 18.9778 20.4084 20.4084 22.8184 22.8184 23.0790 23.0790 23.8208 23.8208 24.8129 24.8129 26.1526 26.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333 0.1053 ( 1537 PWs) bands (ev): -69.8399 -69.8399 -36.6973 -36.6973 -32.5738 -32.5738 -23.2270 -23.2270 -23.1556 -23.1556 -10.2252 -10.2252 -8.2377 -8.2377 -8.0156 -8.0156 16.7106 16.7106 17.5513 17.5513 18.1132 18.1132 18.3770 18.3770 19.1402 19.1402 20.1766 20.1766 22.5554 22.5554 22.9314 22.9314 24.4950 24.4950 24.7611 24.7611 25.8303 25.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333 0.2106 ( 1537 PWs) bands (ev): -69.8398 -69.8398 -36.6974 -36.6974 -32.5729 -32.5729 -23.2297 -23.2297 -23.1573 -23.1573 -10.2260 -10.2260 -8.2406 -8.2406 -8.0232 -8.0232 17.0121 17.0121 17.7583 17.7583 18.2366 18.2366 18.6700 18.6700 19.1984 19.1984 19.8872 19.8872 21.8219 21.8219 23.0450 23.0450 24.0420 24.0420 25.1868 25.1868 26.1958 26.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333 0.3160 ( 1538 PWs) bands (ev): -69.8398 -69.8398 -36.6976 -36.6976 -32.5722 -32.5722 -23.2319 -23.2319 -23.1587 -23.1587 -10.2268 -10.2268 -8.2432 -8.2432 -8.0288 -8.0288 17.2146 17.2146 17.7204 17.7204 18.4905 18.4905 19.0842 19.0842 19.3849 19.3849 20.0159 20.0159 20.8825 20.8825 23.0679 23.0679 23.5878 23.5878 24.7966 24.7966 27.5024 27.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4444-0.0000 ( 1535 PWs) bands (ev): -69.8374 -69.8374 -36.7051 -36.7051 -32.5494 -32.5494 -23.2696 -23.2696 -23.1480 -23.1480 -10.2915 -10.2915 -8.3487 -8.3487 -7.9887 -7.9887 17.0380 17.0380 17.2959 17.2959 17.7559 17.7559 18.1644 18.1644 18.9814 18.9814 21.2330 21.2330 23.0551 23.0551 23.6100 23.6100 23.9290 23.9290 25.3680 25.3680 25.7294 25.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4444 0.1053 ( 1535 PWs) bands (ev): -69.8374 -69.8374 -36.7051 -36.7051 -32.5490 -32.5490 -23.2711 -23.2711 -23.1490 -23.1490 -10.2912 -10.2912 -8.3493 -8.3493 -7.9920 -7.9920 16.9639 16.9639 17.3666 17.3666 17.9023 17.9023 18.3160 18.3160 19.1466 19.1466 21.0687 21.0687 22.5623 22.5623 23.0481 23.0481 24.3250 24.3250 25.7407 25.7407 26.3022 26.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.4444 0.2106 ( 1539 PWs) bands (ev): -69.8373 -69.8373 -36.7051 -36.7051 -32.5481 -32.5481 -23.2745 -23.2745 -23.1513 -23.1513 -10.2905 -10.2905 -8.3507 -8.3507 -7.9993 -7.9993 16.9616 16.9616 17.3574 17.3574 18.2457 18.2457 18.7205 18.7205 19.4625 19.4625 20.8377 20.8377 21.6045 21.6045 23.0186 23.0186 24.0380 24.0380 26.4575 26.4575 27.1705 27.1705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.3160 ( 1536 PWs) bands (ev): -69.8373 -69.8373 -36.7051 -36.7051 -32.5473 -32.5473 -23.2772 -23.2772 -23.1530 -23.1530 -10.2899 -10.2899 -8.3519 -8.3519 -8.0050 -8.0050 17.0041 17.0041 17.4088 17.4088 18.3623 18.3623 18.9633 18.9633 19.9634 19.9634 20.7223 20.7223 21.0929 21.0929 23.0424 23.0424 23.6888 23.6888 26.2263 26.2263 28.1687 28.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 1531 PWs) bands (ev): -69.8361 -69.8361 -36.7087 -36.7087 -32.5368 -32.5368 -23.2504 -23.2504 -23.1894 -23.1894 -10.2856 -10.2856 -8.3003 -8.3003 -8.1106 -8.1106 16.5267 16.5267 16.9181 16.9181 17.4136 17.4136 17.8737 17.8737 20.1491 20.1491 21.1103 21.1103 23.8247 23.8247 24.1170 24.1170 24.4373 24.4373 25.0599 25.0599 26.4228 26.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.1053 ( 1533 PWs) bands (ev): -69.8360 -69.8360 -36.7088 -36.7088 -32.5364 -32.5364 -23.2505 -23.2505 -23.1909 -23.1909 -10.2878 -10.2878 -8.3003 -8.3003 -8.1181 -8.1181 16.7702 16.7702 17.0235 17.0235 17.5451 17.5451 18.0581 18.0581 20.0070 20.0070 20.7564 20.7564 22.9360 22.9360 24.2673 24.2673 24.7732 24.7732 25.6301 25.6301 25.9368 25.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.2106 ( 1525 PWs) bands (ev): -69.8360 -69.8360 -36.7088 -36.7088 -32.5353 -32.5353 -23.2507 -23.2507 -23.1941 -23.1941 -10.2926 -10.2926 -8.3004 -8.3004 -8.1344 -8.1344 17.2507 17.2507 17.4925 17.4925 17.9530 17.9530 18.5162 18.5162 19.4852 19.4852 20.1254 20.1254 22.0598 22.0598 23.7906 23.7906 24.5581 24.5581 25.3701 25.3701 27.2265 27.2265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9072 0.9072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3160 ( 1529 PWs) bands (ev): -69.8360 -69.8360 -36.7090 -36.7090 -32.5346 -32.5346 -23.2508 -23.2508 -23.1968 -23.1968 -10.2965 -10.2965 -8.3006 -8.3006 -8.1475 -8.1475 17.7192 17.7192 18.1359 18.1359 18.4424 18.4424 18.6529 18.6529 19.3355 19.3355 19.5932 19.5932 21.0342 21.0342 23.3669 23.3669 24.2330 24.2330 25.2070 25.2070 28.3595 28.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.0000 ( 1529 PWs) bands (ev): -69.8336 -69.8336 -36.7163 -36.7163 -32.5123 -32.5123 -23.2883 -23.2883 -23.1896 -23.1896 -10.3374 -10.3374 -8.3965 -8.3965 -8.1016 -8.1016 16.4315 16.4315 16.5602 16.5602 17.1092 17.1092 17.3848 17.3848 20.7582 20.7582 22.6776 22.6776 23.9345 23.9345 24.8801 24.8801 25.1167 25.1167 25.6915 25.6915 26.2149 26.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4444 0.1053 ( 1532 PWs) bands (ev): -69.8336 -69.8336 -36.7163 -36.7163 -32.5119 -32.5119 -23.2883 -23.2883 -23.1909 -23.1909 -10.3405 -10.3405 -8.3981 -8.3981 -8.1093 -8.1093 16.5742 16.5742 16.7341 16.7341 17.2979 17.2979 17.6389 17.6389 20.5681 20.5681 22.1214 22.1214 23.2544 23.2544 24.2980 24.2980 24.9885 24.9885 26.4828 26.4828 26.8754 26.8754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0954 0.0954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.2106 ( 1523 PWs) bands (ev): -69.8335 -69.8335 -36.7164 -36.7164 -32.5106 -32.5106 -23.2882 -23.2882 -23.1938 -23.1938 -10.3475 -10.3475 -8.4018 -8.4018 -8.1266 -8.1266 16.9665 16.9665 17.2465 17.2465 17.8077 17.8077 18.2933 18.2933 19.9175 19.9175 21.0897 21.0897 22.1512 22.1512 23.8011 23.8011 24.6664 24.6664 26.6034 26.6034 28.3378 28.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.3160 ( 1523 PWs) bands (ev): -69.8335 -69.8335 -36.7165 -36.7165 -32.5098 -32.5098 -23.2882 -23.2882 -23.1960 -23.1960 -10.3532 -10.3532 -8.4048 -8.4048 -8.1404 -8.1404 17.5252 17.5252 17.9382 17.9382 18.1962 18.1962 18.9596 18.9596 19.2066 19.2066 20.3131 20.3131 21.1235 21.1235 23.4757 23.4757 24.3502 24.3502 26.4469 26.4469 28.7926 28.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444-0.0000 ( 1540 PWs) bands (ev): -69.8311 -69.8311 -36.7238 -36.7238 -32.4881 -32.4881 -23.3161 -23.3161 -23.2007 -23.2007 -10.3788 -10.3788 -8.4697 -8.4697 -8.1153 -8.1153 16.0689 16.0689 16.1327 16.1327 16.7380 16.7380 16.9593 16.9593 22.5810 22.5810 23.5985 23.5985 24.5819 24.5819 25.3092 25.3092 26.0506 26.0506 26.2436 26.2436 26.4704 26.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444 0.1053 ( 1525 PWs) bands (ev): -69.8311 -69.8311 -36.7237 -36.7237 -32.4873 -32.4873 -23.3154 -23.3154 -23.2018 -23.2018 -10.3839 -10.3839 -8.4728 -8.4728 -8.1252 -8.1252 16.2887 16.2887 16.3533 16.3533 16.9452 16.9452 17.1800 17.1800 22.2058 22.2058 22.9727 22.9727 23.6946 23.6946 24.2650 24.2650 25.9881 25.9881 27.2044 27.2044 27.4698 27.4698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.2106 ( 1520 PWs) bands (ev): -69.8310 -69.8310 -36.7238 -36.7238 -32.4862 -32.4862 -23.3138 -23.3138 -23.2044 -23.2044 -10.3955 -10.3955 -8.4799 -8.4799 -8.1476 -8.1476 16.7959 16.7959 17.0297 17.0297 17.5457 17.5457 17.8050 17.8050 20.9516 20.9516 21.6088 21.6088 22.5851 22.5851 23.5869 23.5869 25.3470 25.3470 27.4922 27.4922 28.9413 28.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444 0.3160 ( 1501 PWs) bands (ev): -69.8309 -69.8309 -36.7238 -36.7238 -32.4849 -32.4849 -23.3125 -23.3125 -23.2064 -23.2064 -10.4048 -10.4048 -8.4855 -8.4855 -8.1654 -8.1654 17.3105 17.3105 17.9351 17.9351 18.3749 18.3749 18.6152 18.6152 19.7132 19.7132 20.2530 20.2530 21.2860 21.2860 23.4589 23.4589 24.7069 24.7069 27.5424 27.5424 28.7614 28.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 22.0908 ev ! total energy = -343.39534674 Ry Harris-Foulkes estimate = -343.39534674 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.01657403 Ry hartree contribution = 46.84638537 Ry xc contribution = -56.87890630 Ry ewald contribution = -277.34611384 Ry smearing contrib. (-TS) = -0.00013793 Ry convergence has been achieved in 8 iterations Writing output data file NbIr.save init_run : 0.82s CPU 0.85s WALL ( 1 calls) electrons : 18.03s CPU 18.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.67s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.82s CPU 15.39s WALL ( 9 calls) sum_band : 2.93s CPU 3.00s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.28s CPU 0.28s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1140 calls) cegterg : 14.32s CPU 14.71s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.08s WALL ( 540 calls) addusdens : 0.14s CPU 0.14s WALL ( 9 calls) Called by *egterg: h_psi : 8.04s CPU 8.34s WALL ( 1810 calls) s_psi : 0.41s CPU 0.45s WALL ( 1810 calls) g_psi : 0.01s CPU 0.02s WALL ( 1210 calls) cdiaghg : 5.20s CPU 5.32s WALL ( 1690 calls) cegterg:over : 0.37s CPU 0.39s WALL ( 1210 calls) cegterg:upda : 0.30s CPU 0.26s WALL ( 1210 calls) cegterg:last : 0.16s CPU 0.15s WALL ( 540 calls) cdiaghg:chol : 0.30s CPU 0.28s WALL ( 1690 calls) cdiaghg:inve : 0.08s CPU 0.11s WALL ( 1690 calls) cdiaghg:para : 0.31s CPU 0.33s WALL ( 3380 calls) Called by h_psi: h_psi:vloc : 6.95s CPU 7.23s WALL ( 1810 calls) h_psi:vnl : 1.08s CPU 1.10s WALL ( 1810 calls) add_vuspsi : 0.62s CPU 0.62s WALL ( 1810 calls) General routines calbec : 0.63s CPU 0.65s WALL ( 2350 calls) fft : 0.02s CPU 0.03s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 7.92s CPU 8.21s WALL ( 247548 calls) interpolate : 0.01s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 4.54s CPU 4.79s WALL ( 247893 calls) PWSCF : 21.99s CPU 24.00s WALL This run was terminated on: 19:58:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=