Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:57:48 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 62 44 12 2226 1334 196 Max 63 45 13 2229 1349 201 Sum 2241 1605 437 80173 48297 7123 bravais-lattice index = 14 lattice parameter (alat) = 9.3882 a.u. unit-cell volume = 827.4491 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.388159 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Ir 17.00 192.21700 Ir( 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: 80173 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 48297 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 338, 142) NL pseudopotentials 0.70 Mb ( 169, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2226) G-vector shells 0.00 Mb ( 475) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.93 Mb ( 338, 568) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 1.18 Mb ( 272, 2, 142) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 117.99431, renormalised to 118.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 46.2 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 2.6 total cpu time spent up to now is 12.2 secs total energy = -1287.78988654 Ry Harris-Foulkes estimate = -1288.14665709 Ry estimated scf accuracy < 0.50728896 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 4.1 total cpu time spent up to now is 18.2 secs total energy = -1287.56533906 Ry Harris-Foulkes estimate = -1288.34890602 Ry estimated scf accuracy < 2.27138851 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 3.8 total cpu time spent up to now is 23.9 secs total energy = -1287.94787934 Ry Harris-Foulkes estimate = -1288.04092557 Ry estimated scf accuracy < 0.34765399 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.2 total cpu time spent up to now is 27.9 secs total energy = -1287.99470707 Ry Harris-Foulkes estimate = -1287.99558972 Ry estimated scf accuracy < 0.00319838 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-06, avg # of iterations = 5.5 total cpu time spent up to now is 34.7 secs total energy = -1287.99609905 Ry Harris-Foulkes estimate = -1287.99618013 Ry estimated scf accuracy < 0.00027442 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 2.4 total cpu time spent up to now is 39.0 secs total energy = -1287.99614061 Ry Harris-Foulkes estimate = -1287.99614262 Ry estimated scf accuracy < 0.00000558 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 4.1 total cpu time spent up to now is 44.2 secs total energy = -1287.99614236 Ry Harris-Foulkes estimate = -1287.99614240 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 4.0 total cpu time spent up to now is 50.0 secs total energy = -1287.99614241 Ry Harris-Foulkes estimate = -1287.99614241 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-12, avg # of iterations = 2.5 total cpu time spent up to now is 54.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -70.2420 -70.2420 -70.2418 -70.2418 -39.0100 -39.0100 -38.9165 -38.9165 -38.9165 -38.9165 -38.6406 -38.6406 -38.6389 -38.6389 -38.6389 -38.6389 -37.0782 -37.0782 -37.0763 -37.0763 -23.5577 -23.5577 -23.5577 -23.5577 -23.5534 -23.5534 -23.5534 -23.5534 -15.0063 -15.0063 -15.0063 -15.0063 -14.9490 -14.9490 -14.5657 -14.5657 -14.5657 -14.5657 -14.2878 -14.2878 -12.6903 -12.6903 -12.6903 -12.6903 -12.6568 -12.6568 -12.4886 -12.4886 -12.1355 -12.1355 -12.1355 -12.1355 -12.0117 -12.0117 -12.0117 -12.0117 -11.9083 -11.9083 -11.3799 -11.3799 -11.3726 -11.3726 -11.3726 -11.3726 14.0403 14.0403 16.6792 16.6792 16.6792 16.6792 16.7728 16.7728 17.6828 17.6828 17.6828 17.6828 17.7308 17.7308 17.8559 17.8559 17.8559 17.8559 18.0521 18.0521 18.4182 18.4182 18.5080 18.5080 18.5080 18.5080 18.8172 18.8172 19.1776 19.1776 19.1776 19.1776 19.2654 19.2654 19.2654 19.2654 19.4032 19.4032 19.7834 19.7834 19.9094 19.9094 19.9094 19.9094 20.4969 20.4969 20.8508 20.8508 20.8508 20.8508 22.2169 22.2169 22.2169 22.2169 22.4264 22.4264 22.4264 22.4264 22.6340 22.6340 23.3021 23.3021 23.3772 23.3772 23.3772 23.3772 24.4376 24.4376 24.4376 24.4376 25.2055 25.2055 25.2376 25.2376 25.2376 25.2376 25.6256 25.6256 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0137 0.0137 0.0137 0.0137 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 6023 PWs) bands (ev): -70.2419 -70.2419 -70.2418 -70.2418 -38.9961 -38.9961 -38.9240 -38.9240 -38.8961 -38.8961 -38.6690 -38.6690 -38.6396 -38.6396 -38.6387 -38.6387 -37.0776 -37.0776 -37.0763 -37.0763 -23.5576 -23.5576 -23.5562 -23.5562 -23.5540 -23.5540 -23.5526 -23.5526 -15.0019 -15.0019 -14.9798 -14.9798 -14.8982 -14.8982 -14.5784 -14.5784 -14.5480 -14.5480 -14.3149 -14.3149 -12.6861 -12.6861 -12.6745 -12.6745 -12.6089 -12.6089 -12.4522 -12.4522 -12.1891 -12.1891 -12.1172 -12.1172 -12.0038 -12.0038 -12.0003 -12.0003 -11.9218 -11.9218 -11.5432 -11.5432 -11.3800 -11.3800 -11.3745 -11.3745 14.3766 14.3766 16.3463 16.3463 16.6929 16.6929 16.9674 16.9674 17.3861 17.3861 17.4982 17.4982 17.7961 17.7961 17.8645 17.8645 18.0984 18.0984 18.1640 18.1640 18.1680 18.1680 18.5160 18.5160 18.7235 18.7235 18.8182 18.8182 19.0630 19.0630 19.2050 19.2050 19.2386 19.2386 19.3446 19.3446 19.4337 19.4337 19.8140 19.8140 20.1620 20.1620 20.3403 20.3403 20.3501 20.3501 20.9186 20.9186 21.1308 21.1308 21.7545 21.7545 22.2198 22.2198 22.2519 22.2519 22.4494 22.4494 22.5390 22.5390 23.5230 23.5230 23.5403 23.5403 24.1063 24.1063 24.1400 24.1400 24.1606 24.1606 25.2170 25.2170 25.2465 25.2465 25.3263 25.3263 25.3798 25.3798 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0111 0.0111 0.0011 0.0011 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 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 6006 PWs) bands (ev): -70.2419 -70.2419 -70.2419 -70.2419 -38.9689 -38.9689 -38.9429 -38.9429 -38.8328 -38.8328 -38.7444 -38.7444 -38.6392 -38.6392 -38.6388 -38.6388 -37.0766 -37.0766 -37.0761 -37.0761 -23.5571 -23.5571 -23.5559 -23.5559 -23.5530 -23.5530 -23.5518 -23.5518 -14.9919 -14.9919 -14.9819 -14.9819 -14.7396 -14.7396 -14.6262 -14.6262 -14.4889 -14.4889 -14.3926 -14.3926 -12.6777 -12.6777 -12.6725 -12.6725 -12.4407 -12.4407 -12.3103 -12.3103 -12.3000 -12.3000 -12.0680 -12.0680 -12.0374 -12.0374 -11.9741 -11.9741 -11.9471 -11.9471 -11.9248 -11.9248 -11.3820 -11.3820 -11.3790 -11.3790 15.2344 15.2344 16.0431 16.0431 16.4679 16.4679 16.7781 16.7781 17.2581 17.2581 17.3053 17.3053 17.6952 17.6952 17.7781 17.7781 18.1062 18.1062 18.1192 18.1192 18.1861 18.1861 18.3024 18.3024 19.0014 19.0014 19.0856 19.0856 19.1880 19.1880 19.3356 19.3356 19.3798 19.3798 19.4578 19.4578 19.4963 19.4963 19.6177 19.6177 20.5236 20.5236 21.1047 21.1047 21.1206 21.1206 21.1752 21.1752 21.3137 21.3137 21.3675 21.3675 21.8776 21.8776 21.9128 21.9128 22.1472 22.1472 22.7214 22.7214 23.6973 23.6973 23.7530 23.7530 23.8178 23.8178 23.9152 23.9152 23.9990 23.9990 24.2628 24.2628 24.8788 24.8788 24.9137 24.9137 25.7228 25.7228 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6993 0.6993 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 = 0.0000 0.2000 0.2000 ( 6000 PWs) bands (ev): -70.2419 -70.2419 -70.2419 -70.2419 -38.9821 -38.9821 -38.9153 -38.9153 -38.8915 -38.8915 -38.6717 -38.6717 -38.6659 -38.6659 -38.6389 -38.6389 -37.0770 -37.0770 -37.0761 -37.0761 -23.5569 -23.5569 -23.5554 -23.5554 -23.5539 -23.5539 -23.5524 -23.5524 -14.9902 -14.9902 -14.9213 -14.9213 -14.8856 -14.8856 -14.5763 -14.5763 -14.5471 -14.5471 -14.3403 -14.3403 -12.6866 -12.6866 -12.6195 -12.6195 -12.5912 -12.5912 -12.4240 -12.4240 -12.1960 -12.1960 -12.1387 -12.1387 -12.0043 -12.0043 -11.9920 -11.9920 -11.9287 -11.9287 -11.5534 -11.5534 -11.5378 -11.5378 -11.3781 -11.3781 14.6980 14.6980 16.3383 16.3383 16.6433 16.6433 17.0770 17.0770 17.2026 17.2026 17.3125 17.3125 17.7259 17.7259 17.8486 17.8486 18.1003 18.1003 18.1242 18.1242 18.3315 18.3315 18.5028 18.5028 18.6241 18.6241 18.9695 18.9695 19.0076 19.0076 19.0626 19.0626 19.2793 19.2793 19.5003 19.5003 19.9456 19.9456 19.9728 19.9728 20.1855 20.1855 20.2936 20.2936 20.4230 20.4230 20.7679 20.7679 21.3583 21.3583 21.8934 21.8934 22.1014 22.1014 22.1797 22.1797 22.3728 22.3728 22.6454 22.6454 23.4189 23.4189 23.8269 23.8269 23.8600 23.8600 24.1639 24.1639 24.2782 24.2782 25.0303 25.0303 25.1303 25.1303 25.1967 25.1967 25.2631 25.2631 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 0.1758 0.1758 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 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 6012 PWs) bands (ev): -70.2419 -70.2419 -70.2418 -70.2418 -38.9590 -38.9590 -38.9237 -38.9237 -38.8343 -38.8343 -38.7454 -38.7454 -38.6685 -38.6685 -38.6389 -38.6389 -37.0762 -37.0762 -37.0759 -37.0759 -23.5564 -23.5564 -23.5553 -23.5553 -23.5527 -23.5527 -23.5516 -23.5516 -14.9864 -14.9864 -14.9048 -14.9048 -14.7356 -14.7356 -14.6185 -14.6185 -14.5011 -14.5011 -14.4131 -14.4131 -12.6853 -12.6853 -12.5979 -12.5979 -12.4198 -12.4198 -12.3092 -12.3092 -12.2818 -12.2818 -12.1080 -12.1080 -12.0353 -12.0353 -11.9946 -11.9946 -11.9388 -11.9388 -11.9141 -11.9141 -11.5483 -11.5483 -11.3806 -11.3806 15.5010 15.5010 16.1711 16.1711 16.6073 16.6073 16.8181 16.8181 17.0151 17.0151 17.2554 17.2554 17.6063 17.6063 17.7524 17.7524 17.9226 17.9226 18.1479 18.1479 18.2243 18.2243 18.5797 18.5797 18.6842 18.6842 18.9405 18.9405 19.1654 19.1654 19.2549 19.2549 19.5590 19.5590 19.7384 19.7384 19.8256 19.8256 20.1144 20.1144 20.2436 20.2436 20.7478 20.7478 20.8595 20.8595 21.2429 21.2429 21.5116 21.5116 21.7535 21.7535 21.8840 21.8840 22.1626 22.1626 22.2980 22.2980 22.8752 22.8752 23.3914 23.3914 23.4379 23.4379 23.6142 23.6142 24.0906 24.0906 24.2867 24.2867 24.4980 24.4980 24.7820 24.7820 24.9301 24.9301 25.1646 25.1647 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4285 0.4285 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 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 6028 PWs) bands (ev): -70.2419 -70.2419 -70.2419 -70.2419 -38.9518 -38.9518 -38.8668 -38.8668 -38.8255 -38.8255 -38.7571 -38.7571 -38.7343 -38.7343 -38.6389 -38.6389 -37.0756 -37.0756 -37.0754 -37.0754 -23.5560 -23.5560 -23.5550 -23.5550 -23.5514 -23.5514 -23.5508 -23.5508 -14.9847 -14.9847 -14.7581 -14.7581 -14.7052 -14.7052 -14.6125 -14.6125 -14.5281 -14.5281 -14.4680 -14.4680 -12.6853 -12.6853 -12.4031 -12.4031 -12.3598 -12.3598 -12.2936 -12.2936 -12.2530 -12.2530 -12.1628 -12.1628 -12.0488 -12.0488 -12.0367 -12.0367 -11.9693 -11.9693 -11.9123 -11.9123 -11.8704 -11.8704 -11.3836 -11.3836 16.1125 16.1125 16.4149 16.4149 16.6028 16.6028 16.6588 16.6588 16.8986 16.8986 17.1128 17.1128 17.5951 17.5951 17.8090 17.8090 17.8483 17.8483 18.2455 18.2455 18.2879 18.2879 18.3449 18.3449 18.4759 18.4759 18.9951 18.9951 19.2686 19.2686 19.3214 19.3214 19.4348 19.4348 19.9967 19.9967 20.0963 20.0963 20.2312 20.2312 20.4704 20.4704 20.9315 20.9315 21.2024 21.2024 21.2937 21.2937 21.3685 21.3685 21.5487 21.5487 21.9512 21.9512 22.4352 22.4352 23.0332 23.0332 23.1212 23.1212 23.3765 23.3765 23.4566 23.4566 23.5432 23.5432 23.6327 23.6327 23.8534 23.8534 24.2793 24.2793 24.6035 24.6035 24.6880 24.6880 24.9327 24.9327 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 6010 PWs) bands (ev): -70.2419 -70.2419 -70.2418 -70.2418 -38.9657 -38.9657 -38.8984 -38.8984 -38.8973 -38.8973 -38.6717 -38.6717 -38.6708 -38.6708 -38.6643 -38.6643 -37.0767 -37.0767 -37.0758 -37.0758 -23.5559 -23.5559 -23.5549 -23.5549 -23.5535 -23.5535 -23.5527 -23.5527 -14.9178 -14.9178 -14.9172 -14.9172 -14.8785 -14.8785 -14.5691 -14.5691 -14.5532 -14.5532 -14.3641 -14.3641 -12.6576 -12.6576 -12.5866 -12.5866 -12.5799 -12.5799 -12.4005 -12.4005 -12.1919 -12.1919 -12.1579 -12.1579 -12.0247 -12.0247 -11.9714 -11.9714 -11.9384 -11.9384 -11.5786 -11.5786 -11.5424 -11.5424 -11.5199 -11.5199 15.0041 15.0041 16.3651 16.3651 16.8835 16.8835 16.8886 16.8886 17.1084 17.1084 17.2082 17.2082 17.6753 17.6753 17.8448 17.8448 17.8635 17.8635 18.0163 18.0163 18.5598 18.5598 18.6041 18.6041 18.6846 18.6846 18.7840 18.7840 18.8251 18.8251 19.2794 19.2794 19.3740 19.3740 19.9646 19.9646 20.0082 20.0082 20.0967 20.0967 20.1896 20.1896 20.3077 20.3077 20.5308 20.5308 20.5818 20.5818 21.5860 21.5860 21.9898 21.9898 22.0584 22.0584 22.3015 22.3015 22.4433 22.4433 22.6354 22.6354 23.4196 23.4196 23.4837 23.4837 23.5374 23.5374 24.4743 24.4743 24.4796 24.4796 24.8227 24.8227 24.8927 24.8927 24.9926 24.9926 25.1981 25.1981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 6035 PWs) bands (ev): -70.2419 -70.2419 -70.2419 -70.2419 -38.9378 -38.9378 -38.9145 -38.9145 -38.8364 -38.8364 -38.7463 -38.7463 -38.6701 -38.6701 -38.6679 -38.6679 -37.0758 -37.0758 -37.0756 -37.0756 -23.5555 -23.5555 -23.5545 -23.5545 -23.5527 -23.5527 -23.5517 -23.5517 -14.9096 -14.9096 -14.8982 -14.8982 -14.7322 -14.7322 -14.6122 -14.6122 -14.5132 -14.5132 -14.4324 -14.4324 -12.6464 -12.6464 -12.5707 -12.5707 -12.4016 -12.4016 -12.3057 -12.3057 -12.2670 -12.2670 -12.1212 -12.1212 -12.0562 -12.0562 -11.9876 -11.9876 -11.9461 -11.9461 -11.9158 -11.9158 -11.5721 -11.5721 -11.5240 -11.5240 15.7535 15.7535 16.3098 16.3098 16.7302 16.7302 16.8541 16.8541 17.0516 17.0516 17.2339 17.2339 17.4486 17.4486 17.5753 17.5753 17.8615 17.8615 18.0491 18.0491 18.2473 18.2473 18.3147 18.3147 18.9207 18.9207 19.0726 19.0726 19.2356 19.2356 19.3904 19.3904 19.4635 19.4635 19.8211 19.8211 20.1054 20.1054 20.1650 20.1650 20.2819 20.2819 20.4413 20.4413 21.0663 21.0663 21.2176 21.2176 21.6801 21.6801 21.9722 21.9722 22.1445 22.1445 22.2342 22.2342 22.4214 22.4214 22.7096 22.7096 23.1600 23.1600 23.3419 23.3419 23.6971 23.6971 24.1147 24.1147 24.2135 24.2135 24.5871 24.5871 24.6375 24.6375 24.7376 24.7376 24.7654 24.7654 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7392 0.7392 0.0039 0.0039 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 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 6006 PWs) bands (ev): -70.2419 -70.2419 -70.2418 -70.2418 -38.9233 -38.9233 -38.8615 -38.8615 -38.8290 -38.8290 -38.7558 -38.7558 -38.7376 -38.7376 -38.6692 -38.6692 -37.0751 -37.0751 -37.0749 -37.0749 -23.5547 -23.5547 -23.5539 -23.5539 -23.5517 -23.5517 -23.5511 -23.5511 -14.9019 -14.9019 -14.7488 -14.7488 -14.7083 -14.7083 -14.6091 -14.6091 -14.5408 -14.5408 -14.4848 -14.4848 -12.6238 -12.6238 -12.4006 -12.4006 -12.3465 -12.3465 -12.2841 -12.2841 -12.2522 -12.2522 -12.1462 -12.1462 -12.0784 -12.0784 -12.0104 -12.0104 -11.9819 -11.9819 -11.9325 -11.9325 -11.8759 -11.8759 -11.5472 -11.5472 16.3246 16.3246 16.5710 16.5710 16.7090 16.7090 16.7673 16.7673 16.9877 16.9877 17.1858 17.1858 17.4012 17.4012 17.5680 17.5680 17.8121 17.8121 18.0770 18.0770 18.1409 18.1409 18.2707 18.2707 18.6494 18.6494 19.0911 19.0911 19.2709 19.2709 19.5461 19.5461 19.7434 19.7434 19.9081 19.9081 20.0805 20.0805 20.2901 20.2901 20.4578 20.4578 20.8447 20.8447 20.9273 20.9273 21.4639 21.4639 21.8484 21.8484 21.9773 21.9773 22.0990 22.0990 22.4923 22.4923 22.8323 22.8323 22.9384 22.9384 23.1667 23.1667 23.5147 23.5147 23.5976 23.5976 23.7057 23.7057 24.0520 24.0520 24.2316 24.2316 24.3523 24.3523 24.5027 24.5027 24.6127 24.6127 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5998 PWs) bands (ev): -70.2418 -70.2418 -70.2418 -70.2418 -38.8577 -38.8577 -38.8403 -38.8403 -38.8382 -38.8382 -38.7522 -38.7522 -38.7506 -38.7506 -38.7415 -38.7415 -37.0744 -37.0744 -37.0743 -37.0743 -23.5526 -23.5526 -23.5525 -23.5525 -23.5517 -23.5517 -23.5516 -23.5516 -14.7360 -14.7360 -14.7226 -14.7226 -14.7127 -14.7127 -14.5989 -14.5989 -14.5782 -14.5782 -14.5402 -14.5402 -12.4731 -12.4731 -12.3575 -12.3575 -12.3062 -12.3062 -12.2676 -12.2676 -12.2470 -12.2470 -12.1169 -12.1169 -12.0968 -12.0968 -12.0328 -12.0328 -11.9960 -11.9960 -11.9858 -11.9858 -11.8987 -11.8987 -11.8681 -11.8681 16.7585 16.7585 16.8154 16.8154 16.8700 16.8700 16.9574 16.9574 17.0815 17.0815 17.0901 17.0901 17.2771 17.2771 17.4005 17.4005 17.7226 17.7226 17.8379 17.8379 17.9469 17.9469 18.0649 18.0649 19.2475 19.2475 19.3950 19.3950 19.3976 19.3976 19.6550 19.6550 19.7937 19.7937 19.8080 19.8080 20.1205 20.1205 20.2290 20.2290 20.2509 20.2509 20.9629 20.9629 21.2455 21.2455 21.2761 21.2761 21.9200 21.9200 22.0897 22.0897 22.4729 22.4729 22.9616 22.9616 23.0486 23.0486 23.1049 23.1049 23.4522 23.4522 23.5444 23.5444 23.6657 23.6657 23.8586 23.8586 23.9043 23.9043 24.0968 24.0968 24.1875 24.1875 24.2358 24.2358 24.3275 24.3275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 22.1587 ev ! total energy = -1287.99614241 Ry Harris-Foulkes estimate = -1287.99614241 Ry estimated scf accuracy < 5.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -193.79836343 Ry hartree contribution = 172.00687820 Ry xc contribution = -193.49921782 Ry ewald contribution = -1072.70474425 Ry smearing contrib. (-TS) = -0.00069511 Ry convergence has been achieved in 9 iterations Writing output data file Mo3Ir.save init_run : 1.59s CPU 1.69s WALL ( 1 calls) electrons : 49.72s CPU 50.35s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.36s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 42.80s CPU 43.32s WALL ( 10 calls) sum_band : 5.80s CPU 5.88s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.12s CPU 1.15s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 210 calls) cegterg : 41.40s CPU 41.86s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.98s WALL ( 100 calls) addusdens : 0.55s CPU 0.56s WALL ( 10 calls) Called by *egterg: h_psi : 21.00s CPU 21.33s WALL ( 449 calls) s_psi : 3.39s CPU 3.36s WALL ( 449 calls) g_psi : 0.06s CPU 0.05s WALL ( 339 calls) cdiaghg : 12.88s CPU 13.10s WALL ( 429 calls) cegterg:over : 1.81s CPU 1.78s WALL ( 339 calls) cegterg:upda : 1.43s CPU 1.45s WALL ( 339 calls) cegterg:last : 0.58s CPU 0.56s WALL ( 100 calls) cdiaghg:chol : 0.79s CPU 0.82s WALL ( 429 calls) cdiaghg:inve : 0.57s CPU 0.62s WALL ( 429 calls) cdiaghg:para : 1.03s CPU 1.12s WALL ( 858 calls) Called by h_psi: h_psi:vloc : 16.11s CPU 16.47s WALL ( 449 calls) h_psi:vnl : 4.80s CPU 4.76s WALL ( 449 calls) add_vuspsi : 2.55s CPU 2.62s WALL ( 449 calls) General routines calbec : 3.08s CPU 2.97s WALL ( 549 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 18.21s CPU 18.55s WALL ( 175148 calls) interpolate : 0.03s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 6.19s CPU 6.36s WALL ( 175532 calls) PWSCF : 54.63s CPU 56.25s WALL This run was terminated on: 19:58:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=