Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36:41 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 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 86 65 18 3656 2387 346 Max 87 66 19 3663 2414 349 Sum 3125 2361 657 131827 86407 12533 bravais-lattice index = 14 lattice parameter (alat) = 9.6300 a.u. unit-cell volume = 893.0685 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 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)= 9.630044 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 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 Ti 12.00 47.86700 Ti( 1.00) Au 11.00 196.96660 Au( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 131827 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 86407 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 604, 112) NL pseudopotentials 1.25 Mb ( 302, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3658) G-vector shells 0.01 Mb ( 667) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.13 Mb ( 604, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.93 Mb ( 272, 2, 112) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 93.32816, renormalised to 94.00000 Starting wfc are 36 randomized atomic wfcs + 76 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 16.4 secs total energy = -860.60301482 Ry Harris-Foulkes estimate = -863.23927401 Ry estimated scf accuracy < 3.25958505 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.3 secs total energy = -861.54472542 Ry Harris-Foulkes estimate = -865.15656434 Ry estimated scf accuracy < 8.19971642 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 3.5 total cpu time spent up to now is 27.7 secs total energy = -862.60202214 Ry Harris-Foulkes estimate = -862.68391161 Ry estimated scf accuracy < 0.21330413 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 8.1 total cpu time spent up to now is 36.2 secs total energy = -862.68052832 Ry Harris-Foulkes estimate = -862.68177157 Ry estimated scf accuracy < 0.00288002 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 3.06E-06, avg # of iterations = 11.8 total cpu time spent up to now is 46.5 secs total energy = -862.68106340 Ry Harris-Foulkes estimate = -862.68215442 Ry estimated scf accuracy < 0.00247798 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.64E-06, avg # of iterations = 6.3 total cpu time spent up to now is 52.5 secs total energy = -862.68161810 Ry Harris-Foulkes estimate = -862.68167339 Ry estimated scf accuracy < 0.00017386 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.85E-07, avg # of iterations = 6.1 total cpu time spent up to now is 58.8 secs total energy = -862.68164020 Ry Harris-Foulkes estimate = -862.68166682 Ry estimated scf accuracy < 0.00006322 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 63.8 secs total energy = -862.68165309 Ry Harris-Foulkes estimate = -862.68165332 Ry estimated scf accuracy < 0.00000048 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-10, avg # of iterations = 7.7 total cpu time spent up to now is 73.6 secs total energy = -862.68165411 Ry Harris-Foulkes estimate = -862.68165415 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-11, avg # of iterations = 3.8 total cpu time spent up to now is 79.0 secs total energy = -862.68165413 Ry Harris-Foulkes estimate = -862.68165414 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 3.1 total cpu time spent up to now is 84.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10827 PWs) bands (ev): -41.8023 -41.8023 -41.7497 -41.7497 -41.7497 -41.7497 -41.5966 -41.5966 -41.5966 -41.5966 -41.5966 -41.5966 -18.6104 -18.6104 -18.6104 -18.6104 -18.5663 -18.5663 -18.4645 -18.4645 -18.4645 -18.4645 -18.2816 -18.2816 -17.9923 -17.9923 -17.9590 -17.9590 -17.9590 -17.9590 -17.9518 -17.9518 -17.8043 -17.8043 -17.8043 -17.8043 -17.7496 -17.7496 -17.7496 -17.7496 -17.7007 -17.7007 -17.2072 -17.2072 -17.1997 -17.1997 -17.1997 -17.1997 7.2735 7.2735 8.6941 8.6941 8.6941 8.6941 8.8267 8.8267 8.8267 8.8267 10.0344 10.0344 10.0479 10.0479 10.0479 10.0479 10.1955 10.1955 10.2631 10.2631 10.2631 10.2631 10.6173 10.6173 12.8435 12.8435 13.2183 13.2183 13.2183 13.2183 13.4168 13.4168 13.6205 13.6205 13.8347 13.8347 13.8347 13.8347 13.8706 13.8706 13.8706 13.8706 13.9784 13.9784 14.0479 14.0479 14.0479 14.0479 14.4441 14.4441 15.5736 15.5736 15.5736 15.5736 15.7407 15.7407 15.7407 15.7407 15.8734 15.8734 17.1413 17.1413 17.1573 17.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.2000 ( 10807 PWs) bands (ev): -41.7943 -41.7943 -41.7534 -41.7534 -41.7383 -41.7383 -41.6127 -41.6127 -41.5966 -41.5966 -41.5966 -41.5966 -18.6086 -18.6086 -18.5927 -18.5927 -18.5381 -18.5381 -18.4623 -18.4623 -18.4502 -18.4502 -18.2939 -18.2939 -17.9827 -17.9827 -17.9558 -17.9558 -17.9534 -17.9534 -17.9195 -17.9195 -17.8297 -17.8297 -17.7961 -17.7961 -17.7458 -17.7458 -17.7439 -17.7439 -17.7076 -17.7076 -17.3008 -17.3008 -17.2046 -17.2046 -17.2005 -17.2005 7.5404 7.5404 8.6817 8.6817 8.7142 8.7142 8.8057 8.8057 8.8165 8.8165 9.9523 9.9523 9.9938 9.9938 10.0634 10.0634 10.0756 10.0756 10.1861 10.1861 10.2501 10.2501 10.5089 10.5089 12.8265 12.8265 13.0876 13.0876 13.2280 13.2280 13.3452 13.3452 13.6218 13.6218 13.6701 13.6701 13.7248 13.7248 14.0219 14.0219 14.0269 14.0269 14.2136 14.2136 14.3114 14.3114 14.4160 14.4160 14.6311 14.6311 15.5336 15.5336 15.6623 15.6623 15.7060 15.7060 15.7569 15.7569 15.8489 15.8489 17.1758 17.1759 17.1773 17.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.4000 ( 10804 PWs) bands (ev): -41.7784 -41.7784 -41.7637 -41.7637 -41.7031 -41.7031 -41.6543 -41.6543 -41.5966 -41.5966 -41.5966 -41.5966 -18.6035 -18.6035 -18.5963 -18.5963 -18.4791 -18.4791 -18.4623 -18.4623 -18.3901 -18.3901 -18.3279 -18.3279 -17.9513 -17.9513 -17.9511 -17.9511 -17.9401 -17.9401 -17.8825 -17.8825 -17.8022 -17.8022 -17.7631 -17.7631 -17.7563 -17.7563 -17.7313 -17.7313 -17.7195 -17.7195 -17.5411 -17.5411 -17.2040 -17.2040 -17.2023 -17.2023 8.2470 8.2470 8.6476 8.6476 8.7112 8.7112 8.8013 8.8013 8.8270 8.8270 9.2792 9.2792 9.9018 9.9018 9.9852 9.9852 10.1460 10.1460 10.1834 10.1834 10.2507 10.2507 10.3139 10.3139 12.4672 12.4672 12.5702 12.5702 13.3426 13.3426 13.4292 13.4292 13.6561 13.6561 13.7179 13.7179 14.1881 14.1881 14.2856 14.2856 14.4782 14.4782 14.5292 14.5292 14.6671 14.6671 14.9334 14.9334 15.0796 15.0796 15.4902 15.4902 15.5323 15.5323 15.6194 15.6194 15.6355 15.6355 15.8173 15.8173 17.0847 17.0847 17.2406 17.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 10805 PWs) bands (ev): -41.7862 -41.7862 -41.7485 -41.7485 -41.7355 -41.7355 -41.6144 -41.6144 -41.6113 -41.6113 -41.5966 -41.5966 -18.6015 -18.6015 -18.5558 -18.5558 -18.5314 -18.5314 -18.4561 -18.4561 -18.4426 -18.4426 -18.3055 -18.3055 -17.9744 -17.9744 -17.9541 -17.9541 -17.9257 -17.9257 -17.9095 -17.9095 -17.8332 -17.8332 -17.8068 -17.8068 -17.7449 -17.7449 -17.7405 -17.7405 -17.7106 -17.7106 -17.3047 -17.3047 -17.2974 -17.2974 -17.2027 -17.2027 7.7943 7.7943 8.6816 8.6816 8.7211 8.7211 8.7754 8.7754 8.8063 8.8063 9.8295 9.8295 9.9807 9.9807 10.0475 10.0475 10.0847 10.0847 10.1707 10.1707 10.2305 10.2305 10.4433 10.4433 12.4645 12.4645 12.8577 12.8577 13.3194 13.3194 13.4587 13.4587 13.7530 13.7530 13.8009 13.8009 13.8539 13.8539 13.9195 13.9195 14.1757 14.1757 14.3329 14.3329 14.3787 14.3787 14.6970 14.6970 14.8000 14.8000 15.5486 15.5486 15.5747 15.5747 15.7044 15.7044 15.8086 15.8086 15.9851 15.9851 17.0667 17.0667 17.2354 17.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.3786 0.3786 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 = 0.0000 0.2000 0.4000 ( 10775 PWs) bands (ev): -41.7724 -41.7724 -41.7529 -41.7529 -41.7038 -41.7038 -41.6548 -41.6548 -41.6127 -41.6127 -41.5966 -41.5966 -18.6009 -18.6009 -18.5456 -18.5456 -18.4735 -18.4735 -18.4530 -18.4530 -18.3948 -18.3948 -18.3369 -18.3369 -17.9568 -17.9568 -17.9325 -17.9325 -17.9133 -17.9133 -17.8745 -17.8745 -17.8053 -17.8053 -17.7837 -17.7837 -17.7544 -17.7544 -17.7333 -17.7333 -17.7117 -17.7117 -17.5404 -17.5404 -17.3013 -17.3013 -17.2032 -17.2032 8.4209 8.4209 8.6512 8.6512 8.7013 8.7013 8.7966 8.7966 8.8246 8.8246 9.3872 9.3872 9.8854 9.8854 9.9985 9.9985 10.1323 10.1323 10.1573 10.1573 10.2490 10.2490 10.3265 10.3265 12.0668 12.0668 12.2872 12.2872 13.4059 13.4059 13.6086 13.6086 13.8296 13.8296 13.9329 13.9329 14.1340 14.1340 14.3514 14.3514 14.4090 14.4090 14.4362 14.4362 14.8231 14.8231 15.1426 15.1426 15.1921 15.1921 15.4295 15.4295 15.5818 15.5818 15.6449 15.6449 15.7346 15.7346 16.1570 16.1570 16.9377 16.9377 16.9709 16.9709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1003 0.1003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 10802 PWs) bands (ev): -41.7679 -41.7679 -41.7209 -41.7209 -41.6989 -41.6989 -41.6609 -41.6609 -41.6487 -41.6487 -41.5967 -41.5967 -18.6016 -18.6016 -18.4747 -18.4747 -18.4487 -18.4487 -18.4250 -18.4250 -18.4043 -18.4043 -18.3595 -18.3595 -17.9529 -17.9529 -17.9013 -17.9013 -17.8691 -17.8691 -17.8286 -17.8286 -17.8100 -17.8100 -17.7814 -17.7814 -17.7630 -17.7630 -17.7287 -17.7287 -17.7031 -17.7031 -17.5488 -17.5488 -17.5289 -17.5289 -17.2036 -17.2036 8.5547 8.5547 8.6189 8.6189 8.7111 8.7111 8.7834 8.7834 9.1511 9.1511 9.4973 9.4973 9.8659 9.8659 10.0633 10.0633 10.1194 10.1194 10.1737 10.1737 10.2455 10.2455 10.3662 10.3662 11.3834 11.3834 11.5977 11.5977 13.7443 13.7443 13.9433 13.9433 14.0475 14.0475 14.1620 14.1620 14.2474 14.2474 14.2829 14.2829 14.3807 14.3807 14.5640 14.5640 14.7187 14.7187 15.2121 15.2121 15.6653 15.6653 15.6877 15.6877 15.7358 15.7358 15.8609 15.8609 15.9070 15.9070 16.5934 16.5934 16.6347 16.6347 16.7205 16.7205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 10801 PWs) bands (ev): -41.7768 -41.7768 -41.7387 -41.7387 -41.7387 -41.7387 -41.6141 -41.6141 -41.6141 -41.6141 -41.6104 -41.6104 -18.5566 -18.5566 -18.5513 -18.5513 -18.5283 -18.5283 -18.4520 -18.4520 -18.4347 -18.4347 -18.3163 -18.3163 -17.9669 -17.9669 -17.9361 -17.9361 -17.9143 -17.9143 -17.9010 -17.9010 -17.8333 -17.8333 -17.8135 -17.8135 -17.7563 -17.7563 -17.7297 -17.7297 -17.7148 -17.7148 -17.3097 -17.3097 -17.3032 -17.3032 -17.2904 -17.2904 8.0336 8.0336 8.6912 8.6912 8.7172 8.7172 8.7543 8.7543 8.7833 8.7833 9.7963 9.7963 9.9770 9.9770 10.0116 10.0116 10.0595 10.0595 10.1994 10.1994 10.2025 10.2025 10.3536 10.3536 12.6206 12.6206 12.7088 12.7088 12.8276 12.8276 13.6393 13.6393 13.8450 13.8450 13.8732 13.8732 13.8978 13.8978 13.9194 13.9194 14.2962 14.2962 14.4241 14.4241 14.6620 14.6620 14.7379 14.7379 14.9927 14.9927 15.5536 15.5536 15.5729 15.5729 15.7765 15.7765 15.8888 15.8888 15.9377 15.9377 16.9786 16.9786 16.9987 16.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9833 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 10797 PWs) bands (ev): -41.7606 -41.7606 -41.7476 -41.7476 -41.7046 -41.7046 -41.6551 -41.6551 -41.6134 -41.6134 -41.6124 -41.6124 -18.5501 -18.5501 -18.5422 -18.5422 -18.4681 -18.4681 -18.4467 -18.4467 -18.3971 -18.3971 -18.3455 -18.3455 -17.9452 -17.9452 -17.9183 -17.9183 -17.9009 -17.9009 -17.8677 -17.8677 -17.8065 -17.8065 -17.7877 -17.7877 -17.7650 -17.7650 -17.7287 -17.7287 -17.7142 -17.7142 -17.5402 -17.5402 -17.3088 -17.3088 -17.2933 -17.2933 8.5478 8.5478 8.6577 8.6577 8.6951 8.6951 8.7614 8.7614 8.8839 8.8839 9.4883 9.4883 9.8874 9.8874 9.9682 9.9682 10.0963 10.0963 10.1527 10.1527 10.2464 10.2464 10.2830 10.2830 12.1185 12.1185 12.2284 12.2284 13.1970 13.1970 13.5630 13.5630 14.0090 14.0090 14.0407 14.0407 14.1340 14.1340 14.2044 14.2044 14.5233 14.5233 14.6245 14.6245 14.7838 14.7838 15.1840 15.1840 15.3819 15.3819 15.4191 15.4191 15.5253 15.5253 15.7349 15.7349 16.0046 16.0046 16.1433 16.1433 16.6673 16.6673 16.7828 16.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6669 0.6669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 10795 PWs) bands (ev): -41.7521 -41.7521 -41.7181 -41.7181 -41.7006 -41.7006 -41.6601 -41.6601 -41.6504 -41.6504 -41.6131 -41.6131 -18.5466 -18.5466 -18.4677 -18.4677 -18.4489 -18.4489 -18.4280 -18.4280 -18.4005 -18.4005 -18.3664 -18.3664 -17.9283 -17.9283 -17.8937 -17.8937 -17.8650 -17.8650 -17.8204 -17.8204 -17.8085 -17.8085 -17.7804 -17.7804 -17.7692 -17.7692 -17.7310 -17.7310 -17.7111 -17.7111 -17.5518 -17.5518 -17.5261 -17.5261 -17.3006 -17.3006 8.5998 8.5998 8.6305 8.6305 8.6969 8.6969 8.7430 8.7430 9.2684 9.2684 9.5906 9.5906 9.8710 9.8710 10.0096 10.0096 10.0499 10.0499 10.1415 10.1415 10.1886 10.1886 10.2647 10.2647 11.8067 11.8067 11.8934 11.8934 13.3483 13.3483 13.6813 13.6813 14.0179 14.0179 14.1746 14.1746 14.3105 14.3105 14.4447 14.4447 14.5842 14.5842 14.6512 14.6512 14.7414 14.7414 15.0692 15.0692 15.5736 15.5736 15.6583 15.6583 15.8189 15.8189 16.0060 16.0060 16.0593 16.0593 16.2120 16.2120 16.5419 16.5419 16.6946 16.6946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9783 0.9783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 10819 PWs) bands (ev): -41.7160 -41.7160 -41.7057 -41.7057 -41.7057 -41.7057 -41.6577 -41.6577 -41.6577 -41.6577 -41.6525 -41.6525 -18.4570 -18.4570 -18.4526 -18.4526 -18.4474 -18.4474 -18.4268 -18.4268 -18.3986 -18.3986 -18.3828 -18.3828 -17.8801 -17.8801 -17.8635 -17.8635 -17.8381 -17.8381 -17.8043 -17.8043 -17.7905 -17.7905 -17.7784 -17.7784 -17.7744 -17.7744 -17.7320 -17.7320 -17.7223 -17.7223 -17.5674 -17.5674 -17.5310 -17.5310 -17.5147 -17.5147 8.6380 8.6380 8.6430 8.6430 8.6712 8.6712 8.6812 8.6812 9.5807 9.5807 9.7671 9.7671 9.8781 9.8781 9.9452 9.9452 9.9589 9.9589 10.0756 10.0756 10.1006 10.1006 10.1783 10.1783 12.3037 12.3037 12.6236 12.6236 12.7719 12.7719 13.4850 13.4850 13.6990 13.6990 14.0498 14.0498 14.4735 14.4735 14.5615 14.5615 14.5662 14.5662 14.7462 14.7462 14.9101 14.9101 14.9352 14.9352 15.6188 15.6188 15.6959 15.6959 16.0532 16.0532 16.0833 16.0833 16.1956 16.1956 16.2278 16.2278 16.6208 16.6208 16.6462 16.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9696 0.9696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.7933 ev ! total energy = -862.68165414 Ry Harris-Foulkes estimate = -862.68165414 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -203.26439935 Ry hartree contribution = 151.64029816 Ry xc contribution = -149.56789293 Ry ewald contribution = -661.48908765 Ry smearing contrib. (-TS) = -0.00057237 Ry convergence has been achieved in 11 iterations Writing output data file Ti3Au.save init_run : 1.70s CPU 1.83s WALL ( 1 calls) electrons : 78.56s CPU 81.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.34s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 70.56s CPU 72.31s WALL ( 11 calls) sum_band : 6.62s CPU 7.02s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.06s WALL ( 12 calls) newd : 1.28s CPU 1.69s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 230 calls) cegterg : 67.86s CPU 69.47s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.29s WALL ( 110 calls) addusdens : 0.39s CPU 0.72s WALL ( 11 calls) Called by *egterg: h_psi : 36.74s CPU 37.11s WALL ( 780 calls) s_psi : 2.48s CPU 2.47s WALL ( 780 calls) g_psi : 0.11s CPU 0.11s WALL ( 660 calls) cdiaghg : 19.69s CPU 19.99s WALL ( 770 calls) cegterg:over : 3.61s CPU 3.61s WALL ( 660 calls) cegterg:upda : 3.56s CPU 3.60s WALL ( 660 calls) cegterg:last : 1.26s CPU 1.22s WALL ( 126 calls) cdiaghg:chol : 1.22s CPU 1.23s WALL ( 770 calls) cdiaghg:inve : 0.90s CPU 0.95s WALL ( 770 calls) cdiaghg:para : 1.72s CPU 1.70s WALL ( 1540 calls) Called by h_psi: h_psi:vloc : 29.63s CPU 29.99s WALL ( 780 calls) h_psi:vnl : 6.88s CPU 6.95s WALL ( 780 calls) add_vuspsi : 3.63s CPU 3.66s WALL ( 780 calls) General routines calbec : 4.22s CPU 4.26s WALL ( 890 calls) fft : 0.21s CPU 0.23s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 32.32s CPU 32.55s WALL ( 188024 calls) interpolate : 0.06s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 10.89s CPU 10.97s WALL ( 188472 calls) PWSCF : 1m23.12s CPU 1m26.77s WALL This run was terminated on: 13:38: 7 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=