Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:29:41 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 20 6 1444 404 68 Max 47 21 7 1447 421 71 Sum 1685 733 221 52035 14795 2517 bravais-lattice index = 14 lattice parameter (alat) = 7.0676 a.u. unit-cell volume = 353.0298 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 7.067575 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Cu 11.00 63.54600 Cu( 1.00) Au 11.00 196.96660 Au( 1.00) 48 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 = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 52035 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 14795 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 108, 52) NL pseudopotentials 0.11 Mb ( 54, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1447) G-vector shells 0.00 Mb ( 341) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 108, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 43.99920, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 34.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 2.5 total cpu time spent up to now is 5.0 secs total energy = -453.11925628 Ry Harris-Foulkes estimate = -453.40027052 Ry estimated scf accuracy < 0.36077217 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-04, avg # of iterations = 3.6 total cpu time spent up to now is 6.8 secs total energy = -453.18677914 Ry Harris-Foulkes estimate = -453.49233087 Ry estimated scf accuracy < 0.63491090 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-04, avg # of iterations = 2.2 total cpu time spent up to now is 8.1 secs total energy = -453.29301675 Ry Harris-Foulkes estimate = -453.32873662 Ry estimated scf accuracy < 0.09417910 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.3 secs total energy = -453.31118729 Ry Harris-Foulkes estimate = -453.31262607 Ry estimated scf accuracy < 0.00367265 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-06, avg # of iterations = 4.2 total cpu time spent up to now is 11.1 secs total energy = -453.31278716 Ry Harris-Foulkes estimate = -453.31297908 Ry estimated scf accuracy < 0.00079682 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 1.3 total cpu time spent up to now is 12.1 secs total energy = -453.31266908 Ry Harris-Foulkes estimate = -453.31282030 Ry estimated scf accuracy < 0.00024921 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 3.1 total cpu time spent up to now is 13.6 secs total energy = -453.31275624 Ry Harris-Foulkes estimate = -453.31280389 Ry estimated scf accuracy < 0.00012916 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -453.31277012 Ry Harris-Foulkes estimate = -453.31277140 Ry estimated scf accuracy < 0.00000466 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 16.5 secs total energy = -453.31277182 Ry Harris-Foulkes estimate = -453.31277209 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 17.6 secs total energy = -453.31277195 Ry Harris-Foulkes estimate = -453.31277196 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 19.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): 4.1682 4.1682 7.1885 7.1885 7.1885 7.1885 8.2541 8.2541 8.2541 8.2541 8.5962 8.5962 9.3155 9.3155 10.6847 10.6847 10.6847 10.6847 10.9314 10.9314 11.6914 11.6914 11.6914 11.6914 12.2048 12.2048 12.2048 12.2048 12.2263 12.2263 12.3464 12.3464 12.3846 12.3846 12.3846 12.3846 12.6269 12.6269 12.6269 12.6269 12.7994 12.7994 14.6577 14.6577 15.3123 15.3123 15.3123 15.3123 19.9405 19.9405 21.4823 21.4823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 ( 1875 PWs) bands (ev): 4.4131 4.4131 7.2605 7.2605 7.2859 7.2859 8.3207 8.3207 8.3213 8.3213 8.6630 8.6630 9.3746 9.3746 10.6542 10.6542 10.7237 10.7237 10.9492 10.9492 11.6120 11.6120 11.7171 11.7171 11.9094 11.9094 12.0146 12.0146 12.1384 12.1384 12.1910 12.1910 12.1976 12.1976 12.2824 12.2824 12.4544 12.4544 12.5312 12.5312 12.6499 12.6499 13.8610 13.8610 15.6287 15.6287 16.0246 16.0246 20.3871 20.3871 21.4117 21.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2794 0.2794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 1863 PWs) bands (ev): 5.1094 5.1094 7.4292 7.4292 7.4944 7.4944 8.4416 8.4416 8.4944 8.4944 8.8464 8.8464 9.5294 9.5294 10.5374 10.5374 10.7589 10.7589 10.9852 10.9852 11.2545 11.2545 11.3624 11.3624 11.3800 11.3800 11.7896 11.7896 11.8355 11.8355 11.9408 11.9408 11.9619 11.9619 12.0424 12.0424 12.1708 12.1708 12.2820 12.2820 12.4210 12.4210 12.5966 12.5966 17.0708 17.0708 17.5072 17.5072 20.7507 20.7507 21.2317 21.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 ( 1860 PWs) bands (ev): 6.0431 6.0431 7.5291 7.5291 7.5724 7.5724 8.2886 8.2886 8.6665 8.6665 9.0605 9.0605 9.8383 9.8383 10.3947 10.3947 10.4113 10.4113 10.6201 10.6201 10.6600 10.6600 11.2221 11.2221 11.3774 11.3774 11.4055 11.4055 11.6771 11.6771 11.7146 11.7146 11.7250 11.7250 11.7568 11.7568 11.9331 11.9331 12.0852 12.0852 12.4139 12.4139 12.5792 12.5792 18.7292 18.7292 19.2811 19.2811 20.9389 20.9389 21.0663 21.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.1429 ( 1861 PWs) bands (ev): 4.6542 4.6542 7.3215 7.3215 7.3881 7.3881 8.3569 8.3569 8.4075 8.4075 8.7271 8.7271 9.4308 9.4308 10.6144 10.6144 10.7498 10.7498 10.9778 10.9778 11.5532 11.5532 11.6362 11.6362 11.7310 11.7310 11.7878 11.7878 11.8677 11.8677 12.0778 12.0778 12.1455 12.1455 12.2018 12.2018 12.3669 12.3669 12.4212 12.4212 12.5043 12.5043 14.4876 14.4876 14.6866 14.6866 16.4238 16.4238 20.8711 20.8711 22.3242 22.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.2857 ( 1861 PWs) bands (ev): 5.3387 5.3387 7.4637 7.4637 7.6038 7.6038 8.4540 8.4540 8.5825 8.5825 8.8966 8.8966 9.5690 9.5690 10.4992 10.4992 10.7289 10.7289 10.9347 10.9347 11.1223 11.1223 11.2508 11.2508 11.3296 11.3296 11.4709 11.4709 11.8109 11.8109 11.8833 11.8833 11.9532 11.9532 12.0304 12.0304 12.1230 12.1230 12.3378 12.3378 12.4280 12.4280 12.9782 12.9782 15.8430 15.8430 17.7592 17.7592 20.5607 20.5607 21.2565 21.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.4286 ( 1860 PWs) bands (ev): 6.2636 6.2636 7.4990 7.4990 7.7017 7.7017 8.3517 8.3517 8.7344 8.7344 9.0706 9.0706 9.8380 9.8380 10.3203 10.3203 10.4179 10.4179 10.5741 10.5741 10.6619 10.6619 11.0359 11.0359 11.3547 11.3547 11.4592 11.4592 11.6579 11.6579 11.7114 11.7114 11.7358 11.7358 11.8017 11.8017 12.0101 12.0101 12.2721 12.2721 12.3268 12.3268 12.4139 12.4139 17.2148 17.2148 18.8427 18.8427 19.4681 19.4681 21.3154 21.3154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.2857 ( 1867 PWs) bands (ev): 5.9800 5.9800 7.5325 7.5325 7.8313 7.8313 8.5148 8.5148 8.7895 8.7895 9.0096 9.0096 9.6415 9.6415 10.4273 10.4273 10.5228 10.5228 10.8113 10.8113 10.9034 10.9034 10.9659 10.9659 11.2198 11.2198 11.3160 11.3160 11.7266 11.7266 11.8568 11.8568 11.8896 11.8896 11.9999 11.9999 12.0545 12.0545 12.0897 12.0897 12.2069 12.2069 13.8290 13.8290 14.1446 14.1446 18.3907 18.3907 18.9365 18.9365 21.5184 21.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8032 0.8032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 1863 PWs) bands (ev): 6.8313 6.8313 7.4758 7.4758 7.9446 7.9446 8.5612 8.5612 8.9385 8.9385 9.1190 9.1190 9.7500 9.7500 10.3279 10.3279 10.4062 10.4062 10.4467 10.4467 10.6513 10.6513 10.8431 10.8431 11.2144 11.2144 11.4133 11.4133 11.5932 11.5932 11.6659 11.6659 11.6816 11.6816 11.7437 11.7437 12.0500 12.0500 12.1178 12.1178 12.3216 12.3216 12.8527 12.8527 15.1171 15.1171 16.6522 16.6522 20.4792 20.4792 21.9161 21.9161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.4286 ( 1868 PWs) bands (ev): 7.2442 7.2442 7.5766 7.5766 8.2831 8.2831 8.7862 8.7862 9.1349 9.1349 9.2448 9.2448 9.6163 9.6163 10.0658 10.0658 10.5057 10.5057 10.5080 10.5080 10.5947 10.5947 10.7791 10.7791 10.8723 10.8723 11.4569 11.4569 11.5200 11.5200 11.5360 11.5360 11.5508 11.5508 11.7298 11.7298 11.7799 11.7799 11.9085 11.9085 12.8111 12.8111 13.4496 13.4496 13.8499 13.8499 15.0164 15.0164 21.8233 21.8233 22.6955 22.6955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4682 0.4682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 1857 PWs) bands (ev): 4.8898 4.8898 7.3737 7.3737 7.4894 7.4894 8.3751 8.3751 8.4939 8.4939 8.7958 8.7958 9.4818 9.4818 10.5516 10.5516 10.7744 10.7744 11.0151 11.0151 11.3753 11.3753 11.5763 11.5763 11.6358 11.6358 11.6479 11.6479 11.6929 11.6929 11.9677 11.9677 11.9879 11.9879 12.0138 12.0138 12.3601 12.3601 12.4140 12.4140 12.4983 12.4983 14.9274 14.9274 15.1838 15.1838 15.2276 15.2276 22.2444 22.2444 22.5746 22.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1429 0.2857 ( 1873 PWs) bands (ev): 5.5570 5.5570 7.4893 7.4893 7.7040 7.7040 8.4204 8.4204 8.6816 8.6816 8.9702 8.9702 9.5911 9.5911 10.4104 10.4104 10.7561 10.7561 10.8993 10.8993 11.0424 11.0424 11.1571 11.1571 11.2197 11.2197 11.5043 11.5043 11.6962 11.6962 11.7972 11.7972 11.8415 11.8415 11.8660 11.8660 12.2999 12.2999 12.3293 12.3293 12.4198 12.4198 13.3360 13.3360 16.0779 16.0779 16.3494 16.3494 20.7403 20.7403 21.0483 21.0483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1429 0.4286 ( 1863 PWs) bands (ev): 6.4617 6.4617 7.4988 7.4988 7.7780 7.7780 8.3315 8.3315 8.8139 8.8139 9.1496 9.1496 9.7983 9.7983 10.2759 10.2759 10.4392 10.4392 10.5524 10.5524 10.7157 10.7157 10.9967 10.9967 11.2378 11.2378 11.4701 11.4701 11.5196 11.5196 11.6887 11.6887 11.7326 11.7326 12.0148 12.0148 12.1046 12.1046 12.2823 12.2823 12.3157 12.3157 12.3521 12.3521 17.3202 17.3202 17.6713 17.6713 18.9491 18.9491 19.4286 19.4286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2857 0.2857 ( 1859 PWs) bands (ev): 6.1602 6.1602 7.5280 7.5280 7.9148 7.9148 8.3966 8.3966 8.9016 8.9016 9.1099 9.1099 9.6057 9.6057 10.3441 10.3441 10.6592 10.6592 10.7979 10.7979 10.8787 10.8787 10.9607 10.9607 11.1404 11.1404 11.3674 11.3674 11.5736 11.5736 11.6793 11.6793 11.6834 11.6834 11.9661 11.9661 12.2422 12.2422 12.2586 12.2586 12.3365 12.3365 14.0693 14.0693 14.3088 14.3088 17.0150 17.0150 18.7669 18.7669 21.6068 21.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2857 0.4286 ( 1862 PWs) bands (ev): 6.9433 6.9433 7.4745 7.4745 7.9530 7.9530 8.3908 8.3908 8.9993 8.9993 9.2955 9.2955 9.7492 9.7492 10.3148 10.3148 10.4339 10.4339 10.5969 10.5969 10.7739 10.7739 10.8787 10.8787 11.1250 11.1250 11.2998 11.2998 11.4041 11.4041 11.5542 11.5542 11.7548 11.7548 12.0472 12.0472 12.1659 12.1659 12.2086 12.2086 12.2758 12.2758 12.8491 12.8491 15.2577 15.2577 16.6256 16.6256 18.5854 18.5854 20.0121 20.0121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4286 0.4286 ( 1848 PWs) bands (ev): 7.2373 7.2373 7.5672 7.5672 8.1493 8.1493 8.4630 8.4630 9.1370 9.1370 9.4706 9.4706 9.9264 9.9264 10.2148 10.2148 10.5613 10.5613 10.6793 10.6793 10.7633 10.7633 10.8144 10.8144 10.8838 10.8838 11.2559 11.2559 11.3139 11.3139 11.3885 11.3885 11.7687 11.7687 11.9389 11.9389 11.9828 11.9828 12.0487 12.0487 12.7510 12.7510 13.4489 13.4489 13.8433 13.8433 14.9757 14.9757 19.6959 19.6959 20.9597 20.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5879 0.5879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 1854 PWs) bands (ev): 6.6241 6.6241 7.4835 7.4835 8.0486 8.0486 8.3378 8.3378 9.1015 9.1015 9.1194 9.1194 9.6761 9.6761 10.4516 10.4516 10.7119 10.7119 10.7901 10.7901 10.8843 10.8843 10.9666 10.9666 11.0872 11.0872 11.2535 11.2535 11.2761 11.2761 11.4690 11.4690 11.8154 11.8154 11.9643 11.9643 12.3066 12.3066 12.3201 12.3201 12.4225 12.4225 14.6231 14.6231 14.7953 14.7953 14.7993 14.7993 19.0070 19.0070 19.8669 19.8669 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2857 0.4286 ( 1847 PWs) bands (ev): 7.1378 7.1378 7.4046 7.4046 7.9414 7.9414 8.4211 8.4211 9.0214 9.0214 9.3632 9.3632 10.0451 10.0451 10.4631 10.4631 10.6444 10.6444 10.8457 10.8457 10.9133 10.9133 10.9699 10.9699 11.0466 11.0466 11.1564 11.1564 11.1884 11.1884 11.3613 11.3613 12.0190 12.0190 12.1750 12.1750 12.2506 12.2506 12.2711 12.2711 12.3452 12.3452 13.0021 13.0021 15.2538 15.2538 15.5263 15.5263 17.6732 17.6732 18.5052 18.5052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4286 0.4286 ( 1860 PWs) bands (ev): 7.2000 7.2000 7.3521 7.3521 7.9092 7.9092 8.4883 8.4883 9.1197 9.1197 9.4786 9.4786 10.4199 10.4199 10.6643 10.6643 10.8356 10.8356 10.8614 10.8614 10.9457 10.9457 11.0486 11.0486 11.1125 11.1125 11.2014 11.2014 11.2416 11.2416 11.3069 11.3069 12.0342 12.0342 12.1818 12.1818 12.2132 12.2132 12.2784 12.2784 12.5629 12.5629 13.4316 13.4316 13.7617 13.7617 14.6374 14.6374 17.7787 17.7787 18.9221 18.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 1868 PWs) bands (ev): 7.1453 7.1453 7.1676 7.1676 7.7272 7.7272 8.5453 8.5453 9.3363 9.3363 9.4152 9.4152 10.6076 10.6076 10.7067 10.7067 10.9022 10.9022 10.9207 10.9207 10.9776 10.9776 11.0971 11.0971 11.4758 11.4758 11.7035 11.7035 11.7667 11.7667 11.9939 11.9939 12.2008 12.2008 12.2550 12.2550 12.2856 12.2856 12.3662 12.3662 12.3987 12.3987 13.2424 13.2424 13.5906 13.5906 13.6213 13.6213 16.8780 16.8780 18.1958 18.1958 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 13.8481 ev ! total energy = -453.31277195 Ry Harris-Foulkes estimate = -453.31277195 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.71628436 Ry hartree contribution = 102.09260522 Ry xc contribution = -165.70946078 Ry ewald contribution = -313.97943162 Ry smearing contrib. (-TS) = -0.00020040 Ry convergence has been achieved in 11 iterations Writing output data file Cu3Au.save init_run : 0.60s CPU 0.67s WALL ( 1 calls) electrons : 16.12s CPU 16.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.39s CPU 0.42s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.57s CPU 12.99s WALL ( 12 calls) sum_band : 2.73s CPU 2.77s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.04s WALL ( 12 calls) newd : 0.79s CPU 0.81s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 500 calls) cegterg : 12.08s CPU 12.36s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.97s CPU 1.00s WALL ( 240 calls) addusdens : 0.43s CPU 0.43s WALL ( 12 calls) Called by *egterg: h_psi : 6.00s CPU 6.22s WALL ( 936 calls) s_psi : 0.70s CPU 0.70s WALL ( 936 calls) g_psi : 0.02s CPU 0.01s WALL ( 676 calls) cdiaghg : 4.64s CPU 4.70s WALL ( 896 calls) cegterg:over : 0.35s CPU 0.35s WALL ( 676 calls) cegterg:upda : 0.24s CPU 0.23s WALL ( 676 calls) cegterg:last : 0.10s CPU 0.11s WALL ( 240 calls) cdiaghg:chol : 0.23s CPU 0.26s WALL ( 896 calls) cdiaghg:inve : 0.17s CPU 0.16s WALL ( 896 calls) cdiaghg:para : 0.28s CPU 0.27s WALL ( 1792 calls) Called by h_psi: h_psi:vloc : 4.63s CPU 4.76s WALL ( 936 calls) h_psi:vnl : 1.37s CPU 1.45s WALL ( 936 calls) add_vuspsi : 0.77s CPU 0.81s WALL ( 936 calls) General routines calbec : 0.79s CPU 0.84s WALL ( 1176 calls) fft : 0.13s CPU 0.09s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 4.98s CPU 5.16s WALL ( 157940 calls) interpolate : 0.05s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 3.23s CPU 3.32s WALL ( 158402 calls) PWSCF : 19.18s CPU 20.49s WALL This run was terminated on: 13:30: 1 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=