Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:35:21 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 91 37 10 3929 1043 158 Max 92 38 11 3932 1060 161 Sum 3297 1361 385 141505 37705 5743 bravais-lattice index = 14 lattice parameter (alat) = 9.8644 a.u. unit-cell volume = 959.8603 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 44.0000 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)= 9.864370 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Ta 13.00 180.94790 Ta( 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: 141505 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 37705 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 276, 120) NL pseudopotentials 0.57 Mb ( 138, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3932) G-vector shells 0.01 Mb ( 724) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 276, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.00 Mb ( 272, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 99.99482, renormalised to 100.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 7.7 secs total energy = -1012.14323101 Ry Harris-Foulkes estimate = -1014.31557032 Ry estimated scf accuracy < 2.69583054 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 4.0 total cpu time spent up to now is 12.6 secs total energy = -1012.96559082 Ry Harris-Foulkes estimate = -1016.03743660 Ry estimated scf accuracy < 7.02504412 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 3.1 total cpu time spent up to now is 16.7 secs total energy = -1013.77988908 Ry Harris-Foulkes estimate = -1013.87948048 Ry estimated scf accuracy < 0.20654273 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 5.5 total cpu time spent up to now is 22.2 secs total energy = -1013.85209001 Ry Harris-Foulkes estimate = -1013.86553316 Ry estimated scf accuracy < 0.03348974 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-05, avg # of iterations = 3.4 total cpu time spent up to now is 26.1 secs total energy = -1013.85871600 Ry Harris-Foulkes estimate = -1013.85867245 Ry estimated scf accuracy < 0.00039810 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 6.0 total cpu time spent up to now is 34.0 secs total energy = -1013.85853410 Ry Harris-Foulkes estimate = -1013.85933343 Ry estimated scf accuracy < 0.00254178 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 3.2 total cpu time spent up to now is 38.3 secs total energy = -1013.85876927 Ry Harris-Foulkes estimate = -1013.85880153 Ry estimated scf accuracy < 0.00010628 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41.5 secs total energy = -1013.85877521 Ry Harris-Foulkes estimate = -1013.85877835 Ry estimated scf accuracy < 0.00001352 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 3.3 total cpu time spent up to now is 45.8 secs total energy = -1013.85877853 Ry Harris-Foulkes estimate = -1013.85877881 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 3.6 total cpu time spent up to now is 50.5 secs total energy = -1013.85877871 Ry Harris-Foulkes estimate = -1013.85877874 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 1.3 total cpu time spent up to now is 53.5 secs total energy = -1013.85877869 Ry Harris-Foulkes estimate = -1013.85877872 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 57.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4729 PWs) bands (ev): -49.1758 -49.1758 -49.1404 -49.1404 -49.1404 -49.1404 -49.0028 -49.0028 -49.0028 -49.0028 -49.0028 -49.0028 -22.1462 -22.1462 -22.1462 -22.1462 -22.1405 -22.1405 -21.8948 -21.8948 -21.8948 -21.8948 -21.7599 -21.7599 -13.9372 -13.9372 -13.9372 -13.9372 -13.8557 -13.8557 -13.6487 -13.6487 -13.3440 -13.3440 -13.3440 -13.3440 -13.2024 -13.2024 -13.2024 -13.2024 -13.1057 -13.1057 -12.6354 -12.6354 -12.6354 -12.6354 -12.6183 -12.6183 9.3944 9.3944 11.7498 11.7498 11.7498 11.7498 12.1192 12.1192 12.1192 12.1192 12.7816 12.7816 13.0564 13.0564 13.0564 13.0564 13.2054 13.2054 13.4391 13.4391 13.4391 13.4391 13.8861 13.8861 14.8809 14.8809 15.0777 15.0777 15.0777 15.0777 15.7958 15.7958 15.8367 15.8367 16.0828 16.0828 16.0828 16.0828 16.1479 16.1479 16.1479 16.1479 16.5347 16.5347 16.5347 16.5347 16.5966 16.5966 16.8476 16.8476 18.4950 18.4950 18.4950 18.4950 18.7932 18.7932 18.7932 18.7932 18.9727 18.9727 21.2681 21.2681 21.4514 21.4514 21.4514 21.4514 22.6353 22.6353 22.6354 22.6354 22.9977 22.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6984 0.6984 0.6984 0.6984 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 0.0000 0.2000 ( 4749 PWs) bands (ev): -49.1697 -49.1697 -49.1429 -49.1429 -49.1301 -49.1301 -49.0171 -49.0171 -49.0029 -49.0029 -49.0029 -49.0029 -22.1459 -22.1459 -22.1430 -22.1430 -22.1139 -22.1139 -21.9115 -21.9115 -21.8851 -21.8851 -21.7768 -21.7768 -13.9328 -13.9328 -13.9057 -13.9057 -13.7963 -13.7963 -13.6191 -13.6191 -13.3892 -13.3892 -13.3231 -13.3231 -13.1975 -13.1975 -13.1931 -13.1931 -13.1189 -13.1189 -12.7697 -12.7697 -12.6355 -12.6355 -12.6271 -12.6271 9.7189 9.7189 11.7031 11.7031 11.8669 11.8669 12.0287 12.0287 12.1097 12.1097 12.5453 12.5453 12.9061 12.9061 13.1161 13.1161 13.1894 13.1894 13.2662 13.2662 13.4066 13.4066 13.7393 13.7393 15.1319 15.1319 15.1552 15.1552 15.2372 15.2372 15.3016 15.3016 15.9479 15.9479 15.9680 15.9680 16.2297 16.2297 16.2979 16.2979 16.5649 16.5649 16.5790 16.5790 16.7449 16.7449 16.7842 16.7842 17.1259 17.1259 18.4709 18.4709 18.6312 18.6312 18.7875 18.7875 18.8181 18.8181 18.9477 18.9477 21.3202 21.3202 21.4058 21.4058 21.5941 21.5941 22.1766 22.1766 22.2013 22.2013 22.8099 22.8099 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 0.9316 0.9316 0.0001 0.0001 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 0.0000 0.4000 ( 4733 PWs) bands (ev): -49.1589 -49.1589 -49.1495 -49.1495 -49.0979 -49.0979 -49.0539 -49.0539 -49.0029 -49.0029 -49.0029 -49.0029 -22.1449 -22.1449 -22.1437 -22.1437 -22.0404 -22.0404 -21.9624 -21.9624 -21.8569 -21.8569 -21.8164 -21.8164 -13.9213 -13.9213 -13.9079 -13.9079 -13.5965 -13.5965 -13.4821 -13.4821 -13.4821 -13.4821 -13.2685 -13.2685 -13.2301 -13.2301 -13.1696 -13.1696 -13.1433 -13.1433 -13.1026 -13.1026 -12.6353 -12.6353 -12.6330 -12.6330 10.5819 10.5819 11.5296 11.5296 11.8599 11.8599 11.8746 11.8746 12.0681 12.0681 12.1779 12.1779 12.6984 12.6984 12.8837 12.8837 13.2773 13.2773 13.2798 13.2798 13.4094 13.4094 13.4960 13.4960 14.6241 14.6241 14.6734 14.6734 15.5908 15.5908 15.7211 15.7211 15.8562 15.8562 16.0492 16.0492 16.4370 16.4370 16.4382 16.4382 17.1113 17.1113 17.3898 17.3898 17.4347 17.4347 17.5607 17.5607 17.8027 17.8027 18.3422 18.3422 18.3783 18.3783 18.5635 18.5635 18.6571 18.6571 18.8993 18.8993 20.9390 20.9390 21.2681 21.2681 21.4338 21.4338 21.4777 21.4777 21.7687 21.7687 21.8127 21.8127 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 1.0000 1.0000 0.9999 0.9999 0.0149 0.0149 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 ( 4729 PWs) bands (ev): -49.1635 -49.1635 -49.1377 -49.1377 -49.1275 -49.1275 -49.0181 -49.0181 -49.0160 -49.0160 -49.0029 -49.0029 -22.1443 -22.1443 -22.1173 -22.1173 -22.1099 -22.1099 -21.9141 -21.9141 -21.8899 -21.8899 -21.7933 -21.7933 -13.9225 -13.9225 -13.8365 -13.8365 -13.7772 -13.7772 -13.5940 -13.5940 -13.3924 -13.3924 -13.3392 -13.3392 -13.1989 -13.1989 -13.1867 -13.1867 -13.1256 -13.1256 -12.7845 -12.7845 -12.7590 -12.7590 -12.6309 -12.6309 10.0332 10.0332 11.7395 11.7395 11.8847 11.8847 11.9705 11.9705 12.0771 12.0771 12.4721 12.4721 12.8406 12.8406 13.0632 13.0632 13.1763 13.1763 13.2348 13.2348 13.3544 13.3544 13.6261 13.6261 14.7332 14.7332 15.0115 15.0115 15.4383 15.4383 15.5786 15.5786 15.9983 15.9983 16.1230 16.1230 16.3436 16.3436 16.5100 16.5100 16.6211 16.6211 16.6737 16.6737 16.7574 16.7574 17.1046 17.1046 17.3677 17.3677 18.4858 18.4858 18.5708 18.5708 18.7207 18.7207 18.8966 18.8966 19.1518 19.1518 21.0883 21.0883 21.2989 21.2989 21.5534 21.5534 21.6520 21.6520 22.2339 22.2339 22.5680 22.5680 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 0.8194 0.8194 0.0087 0.0087 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 0.4000 ( 4752 PWs) bands (ev): -49.1549 -49.1549 -49.1392 -49.1392 -49.0982 -49.0982 -49.0542 -49.0542 -49.0171 -49.0171 -49.0029 -49.0029 -22.1443 -22.1443 -22.1141 -22.1141 -22.0388 -22.0388 -21.9600 -21.9600 -21.8715 -21.8715 -21.8298 -21.8298 -13.9202 -13.9202 -13.8105 -13.8105 -13.5779 -13.5779 -13.4832 -13.4832 -13.4636 -13.4636 -13.3041 -13.3041 -13.2281 -13.2281 -13.1871 -13.1871 -13.1346 -13.1346 -13.0975 -13.0975 -12.7742 -12.7742 -12.6324 -12.6324 10.8584 10.8584 11.6496 11.6496 11.8176 11.8176 11.9136 11.9136 12.0626 12.0626 12.1746 12.1746 12.6682 12.6682 12.9668 12.9668 13.1732 13.1732 13.2344 13.2344 13.3853 13.3853 13.4801 13.4801 14.2835 14.2835 14.4180 14.4180 15.6597 15.6597 15.9036 15.9036 16.1549 16.1549 16.3091 16.3091 16.4445 16.4445 16.7341 16.7341 16.8912 16.8912 17.1856 17.1856 17.5377 17.5377 17.8427 17.8427 17.9177 17.9177 18.3387 18.3387 18.4439 18.4439 18.6041 18.6041 18.7765 18.7765 19.3298 19.3298 20.6904 20.6904 20.7848 20.7848 21.0380 21.0380 21.1853 21.1853 21.5972 21.5972 21.9977 21.9977 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 1.0000 1.0000 0.9899 0.9899 0.0008 0.0008 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 ( 4716 PWs) bands (ev): -49.1525 -49.1525 -49.1090 -49.1090 -49.0940 -49.0940 -49.0582 -49.0582 -49.0501 -49.0501 -49.0028 -49.0028 -22.1440 -22.1440 -22.0528 -22.0528 -22.0233 -22.0233 -21.9656 -21.9656 -21.9134 -21.9134 -21.8474 -21.8474 -13.9211 -13.9211 -13.5670 -13.5670 -13.5201 -13.5201 -13.4710 -13.4710 -13.4347 -13.4347 -13.3510 -13.3510 -13.2446 -13.2446 -13.2186 -13.2186 -13.1534 -13.1534 -13.1060 -13.1060 -13.0547 -13.0547 -12.6342 -12.6342 11.4771 11.4771 11.7060 11.7060 11.7700 11.7700 12.0088 12.0088 12.0965 12.0965 12.2781 12.2781 12.7189 12.7189 12.9597 12.9597 13.0971 13.0971 13.1821 13.1821 13.3297 13.3297 13.4940 13.4940 13.6178 13.6178 13.7085 13.7085 16.0759 16.0759 16.3851 16.3851 16.4220 16.4220 16.5946 16.5946 16.6967 16.6967 16.8004 16.8004 16.9370 16.9370 17.1372 17.1372 17.3631 17.3631 17.9123 17.9123 18.4818 18.4818 18.5510 18.5510 18.7622 18.7622 18.9941 18.9941 19.0306 19.0306 19.8631 19.8631 20.1518 20.1518 20.3716 20.3716 20.4879 20.4879 20.6616 20.6616 20.8938 20.8938 21.0619 21.0619 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 0.8594 0.8594 0.0364 0.0364 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 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 4737 PWs) bands (ev): -49.1554 -49.1554 -49.1296 -49.1296 -49.1296 -49.1296 -49.0180 -49.0180 -49.0180 -49.0180 -49.0155 -49.0155 -22.1189 -22.1189 -22.1129 -22.1129 -22.1091 -22.1091 -21.9065 -21.9065 -21.9050 -21.9050 -21.8099 -21.8099 -13.8619 -13.8619 -13.8085 -13.8085 -13.7671 -13.7671 -13.5718 -13.5718 -13.3859 -13.3859 -13.3551 -13.3551 -13.2188 -13.2188 -13.1676 -13.1676 -13.1355 -13.1355 -12.8121 -12.8121 -12.7553 -12.7553 -12.7485 -12.7485 10.3362 10.3362 11.8017 11.8017 11.8501 11.8501 11.9654 11.9654 12.0114 12.0114 12.4780 12.4780 12.8134 12.8134 13.0123 13.0123 13.0852 13.0852 13.2523 13.2523 13.3160 13.3160 13.4986 13.4986 14.9050 14.9050 14.9690 14.9690 15.1163 15.1163 15.9109 15.9109 16.0727 16.0727 16.2444 16.2444 16.2503 16.2503 16.3116 16.3116 16.6801 16.6801 17.0226 17.0226 17.0645 17.0645 17.1749 17.1749 17.6408 17.6408 18.4961 18.4961 18.6080 18.6080 18.7945 18.7945 19.0019 19.0019 19.0491 19.0491 20.7933 20.7933 20.8340 20.8340 21.5384 21.5384 21.9773 21.9773 21.9882 21.9882 22.3621 22.3621 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 0.6807 0.6807 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4737 PWs) bands (ev): -49.1439 -49.1439 -49.1354 -49.1354 -49.0986 -49.0986 -49.0544 -49.0544 -49.0175 -49.0175 -49.0168 -49.0168 -22.1147 -22.1147 -22.1123 -22.1123 -22.0375 -22.0375 -21.9570 -21.9570 -21.8825 -21.8825 -21.8472 -21.8472 -13.8462 -13.8462 -13.7863 -13.7863 -13.5621 -13.5621 -13.4816 -13.4816 -13.4487 -13.4487 -13.3155 -13.3155 -13.2483 -13.2483 -13.1781 -13.1781 -13.1426 -13.1426 -13.0999 -13.0999 -12.7986 -12.7986 -12.7450 -12.7450 11.1172 11.1172 11.7169 11.7169 11.8286 11.8286 11.9204 11.9204 12.0163 12.0163 12.2410 12.2410 12.6928 12.6928 12.9557 12.9557 13.1195 13.1195 13.2048 13.2048 13.3213 13.3213 13.3697 13.3697 14.4061 14.4061 14.4436 14.4436 15.5772 15.5772 15.8940 15.8940 16.3114 16.3114 16.3665 16.3665 16.5381 16.5381 16.7262 16.7262 16.9489 16.9489 17.1517 17.1517 17.4944 17.4944 17.9438 17.9438 18.2170 18.2170 18.2807 18.2807 18.4281 18.4281 18.7385 18.7385 19.1045 19.1045 19.2765 19.2765 20.1713 20.1713 20.4155 20.4155 21.1029 21.1029 21.1996 21.1996 21.7597 21.7597 22.0281 22.0281 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 1.0000 1.0000 0.9968 0.9968 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 ( 4706 PWs) bands (ev): -49.1385 -49.1385 -49.1072 -49.1072 -49.0952 -49.0952 -49.0576 -49.0576 -49.0511 -49.0511 -49.0172 -49.0172 -22.1126 -22.1126 -22.0480 -22.0480 -22.0251 -22.0251 -21.9620 -21.9620 -21.9207 -21.9207 -21.8709 -21.8709 -13.8252 -13.8252 -13.5648 -13.5648 -13.5122 -13.5122 -13.4638 -13.4638 -13.4327 -13.4327 -13.3347 -13.3347 -13.2686 -13.2686 -13.1975 -13.1975 -13.1671 -13.1671 -13.1238 -13.1238 -13.0571 -13.0571 -12.7684 -12.7684 11.6147 11.6147 11.7447 11.7447 11.8136 11.8136 12.0013 12.0013 12.0433 12.0433 12.4194 12.4194 12.7609 12.7609 12.8801 12.8801 13.0082 13.0082 13.1836 13.1836 13.2223 13.2223 13.2860 13.2860 14.0222 14.0222 14.2643 14.2643 15.7737 15.7737 16.1618 16.1618 16.3550 16.3550 16.5891 16.5891 16.8204 16.8204 16.9057 16.9057 16.9916 16.9916 17.2550 17.2550 17.3435 17.3435 17.8263 17.8263 18.4198 18.4198 18.5372 18.5372 18.8481 18.8481 19.1364 19.1364 19.1863 19.1863 19.3704 19.3704 19.9280 19.9280 20.1512 20.1512 20.6884 20.6884 20.9203 20.9203 21.1294 21.1294 21.5191 21.5191 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 0.9983 0.9983 0.0942 0.0942 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 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 4728 PWs) bands (ev): -49.1058 -49.1058 -49.0988 -49.0988 -49.0988 -49.0988 -49.0560 -49.0560 -49.0560 -49.0560 -49.0523 -49.0523 -22.0422 -22.0422 -22.0311 -22.0311 -22.0299 -22.0299 -21.9512 -21.9512 -21.9493 -21.9493 -21.9254 -21.9254 -13.6206 -13.6206 -13.5211 -13.5211 -13.4828 -13.4828 -13.4477 -13.4477 -13.4304 -13.4304 -13.3034 -13.3034 -13.2861 -13.2861 -13.2137 -13.2137 -13.1879 -13.1879 -13.1698 -13.1698 -13.0735 -13.0735 -13.0446 -13.0446 11.7445 11.7445 11.7475 11.7475 11.8603 11.8603 11.8735 11.8735 12.4044 12.4044 12.7049 12.7049 12.7535 12.7535 12.8848 12.8848 12.8959 12.8959 13.0907 13.0907 13.1254 13.1254 13.1572 13.1572 14.7163 14.7163 14.9785 14.9785 15.1649 15.1649 15.9013 15.9013 16.0204 16.0204 16.5600 16.5600 16.9440 16.9440 17.0375 17.0375 17.1056 17.1056 17.2873 17.2873 17.5127 17.5127 17.5384 17.5384 18.5241 18.5241 18.5598 18.5598 19.1583 19.1583 19.2601 19.2601 19.3805 19.3805 19.3952 19.3952 20.0035 20.0035 20.0040 20.0040 20.5112 20.5112 20.5414 20.5414 21.4913 21.4913 21.6689 21.6689 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 0.2139 0.2139 0.0193 0.0193 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 0.0000 0.0000 the Fermi energy is 18.5064 ev ! total energy = -1013.85877870 Ry Harris-Foulkes estimate = -1013.85877871 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.28910502 Ry hartree contribution = 102.01491496 Ry xc contribution = -308.45543775 Ry ewald contribution = -732.12857506 Ry smearing contrib. (-TS) = -0.00057584 Ry convergence has been achieved in 12 iterations Writing output data file Ta3Au.save init_run : 1.59s CPU 1.71s WALL ( 1 calls) electrons : 51.61s CPU 53.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.21s CPU 1.25s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 43.49s CPU 43.97s WALL ( 12 calls) sum_band : 6.22s CPU 7.02s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.84s CPU 2.69s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 250 calls) cegterg : 42.04s CPU 42.45s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.16s WALL ( 120 calls) addusdens : 0.77s CPU 1.49s WALL ( 12 calls) Called by *egterg: h_psi : 22.34s CPU 22.61s WALL ( 540 calls) s_psi : 3.42s CPU 3.41s WALL ( 540 calls) g_psi : 0.05s CPU 0.04s WALL ( 410 calls) cdiaghg : 13.15s CPU 13.31s WALL ( 530 calls) cegterg:over : 1.55s CPU 1.55s WALL ( 410 calls) cegterg:upda : 1.16s CPU 1.20s WALL ( 410 calls) cegterg:last : 0.45s CPU 0.44s WALL ( 120 calls) cdiaghg:chol : 0.78s CPU 0.83s WALL ( 530 calls) cdiaghg:inve : 0.61s CPU 0.61s WALL ( 530 calls) cdiaghg:para : 1.09s CPU 1.12s WALL ( 1060 calls) Called by h_psi: h_psi:vloc : 17.44s CPU 17.62s WALL ( 540 calls) h_psi:vnl : 4.83s CPU 4.93s WALL ( 540 calls) add_vuspsi : 2.76s CPU 2.78s WALL ( 540 calls) General routines calbec : 2.82s CPU 2.93s WALL ( 660 calls) fft : 0.20s CPU 0.21s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 18.94s CPU 19.17s WALL ( 188952 calls) interpolate : 0.06s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 6.19s CPU 6.27s WALL ( 189439 calls) PWSCF : 56.16s CPU 59.29s WALL This run was terminated on: 13:36:20 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=