Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 0:42 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 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 62 17 2260 2260 327 Max 64 64 18 2265 2265 332 Sum 2261 2261 633 81433 81433 11837 bravais-lattice index = 14 lattice parameter (alat) = 9.4524 a.u. unit-cell volume = 844.5543 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 80.0000 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)= 9.452409 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 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Ir 17.00 192.21700 Ir( 1.00) Ti 12.00 47.86700 Ti( 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.12 Mb ( 572, 128) NL pseudopotentials 1.19 Mb ( 286, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2265) G-vector shells 0.00 Mb ( 499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.47 Mb ( 572, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.06 Mb ( 272, 2, 128) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 105.32807, renormalised to 106.00000 Starting wfc are 40 randomized atomic wfcs + 88 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 39.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 3.0 total cpu time spent up to now is 21.0 secs total energy = -1142.87706801 Ry Harris-Foulkes estimate = -1143.33264779 Ry estimated scf accuracy < 0.64366335 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 3.2 total cpu time spent up to now is 27.7 secs total energy = -1142.79859895 Ry Harris-Foulkes estimate = -1143.33692302 Ry estimated scf accuracy < 1.18320695 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 4.9 total cpu time spent up to now is 34.3 secs total energy = -1142.95014301 Ry Harris-Foulkes estimate = -1143.29139380 Ry estimated scf accuracy < 1.47847748 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 3.5 total cpu time spent up to now is 39.7 secs total energy = -1143.12874016 Ry Harris-Foulkes estimate = -1143.13056499 Ry estimated scf accuracy < 0.00796917 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.52E-06, avg # of iterations = 10.8 total cpu time spent up to now is 52.0 secs total energy = -1143.13209083 Ry Harris-Foulkes estimate = -1143.13260371 Ry estimated scf accuracy < 0.00206214 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 2.8 total cpu time spent up to now is 56.6 secs total energy = -1143.13232136 Ry Harris-Foulkes estimate = -1143.13232242 Ry estimated scf accuracy < 0.00000416 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 5.2 total cpu time spent up to now is 65.5 secs total energy = -1143.13234913 Ry Harris-Foulkes estimate = -1143.13235153 Ry estimated scf accuracy < 0.00001505 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.2 total cpu time spent up to now is 70.3 secs total energy = -1143.13234901 Ry Harris-Foulkes estimate = -1143.13234966 Ry estimated scf accuracy < 0.00000323 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 75.0 secs total energy = -1143.13234917 Ry Harris-Foulkes estimate = -1143.13234926 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 4.0 total cpu time spent up to now is 81.2 secs total energy = -1143.13234931 Ry Harris-Foulkes estimate = -1143.13234936 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 1.6 total cpu time spent up to now is 85.3 secs total energy = -1143.13234932 Ry Harris-Foulkes estimate = -1143.13234933 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 4.0 total cpu time spent up to now is 91.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10251 PWs) bands (ev): -75.0358 -75.0358 -75.0358 -75.0358 -41.8688 -41.8688 -41.8676 -41.8676 -39.6752 -39.6752 -39.6086 -39.6086 -39.6086 -39.6086 -39.4219 -39.4219 -39.4219 -39.4219 -39.4207 -39.4207 -28.3292 -28.3292 -28.3292 -28.3292 -28.3267 -28.3267 -28.3267 -28.3267 -16.6162 -16.6162 -16.6162 -16.6162 -16.5347 -16.5347 -16.2913 -16.2913 -16.2913 -16.2913 -16.0744 -16.0744 -15.8293 -15.8293 -15.8274 -15.8274 -15.8094 -15.8094 -15.8094 -15.8094 -15.5973 -15.5973 -15.5973 -15.5973 -15.5374 -15.5374 -15.5374 -15.5374 -15.4783 -15.4783 -15.0864 -15.0864 -15.0754 -15.0754 -15.0754 -15.0754 9.6851 9.6851 12.8353 12.8353 12.8353 12.8353 13.0288 13.0288 13.2859 13.2859 13.2859 13.2859 13.8829 13.8829 14.1103 14.1103 14.1103 14.1103 14.6538 14.6538 14.6538 14.6538 15.0204 15.0204 15.1852 15.1852 15.2008 15.2008 15.2008 15.2008 15.6658 15.6658 15.8256 15.8256 15.9187 15.9187 16.0962 16.0962 16.0962 16.0962 16.2380 16.2380 16.2380 16.2380 16.5139 16.5139 16.7445 16.7445 16.7445 16.7445 18.1482 18.1482 18.1482 18.1482 18.5140 18.5140 18.5140 18.5140 18.6778 18.6778 19.3594 19.3594 19.3764 19.3764 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 0.9622 0.9622 0.9622 0.9622 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 ( 10207 PWs) bands (ev): -75.0358 -75.0358 -75.0357 -75.0357 -41.8688 -41.8688 -41.8679 -41.8679 -39.6652 -39.6652 -39.6133 -39.6133 -39.5947 -39.5947 -39.4413 -39.4413 -39.4218 -39.4218 -39.4212 -39.4212 -28.3291 -28.3291 -28.3283 -28.3283 -28.3271 -28.3271 -28.3264 -28.3264 -16.6118 -16.6118 -16.5851 -16.5851 -16.4894 -16.4894 -16.2902 -16.2902 -16.2789 -16.2789 -16.0905 -16.0905 -15.8337 -15.8337 -15.8142 -15.8142 -15.8066 -15.8066 -15.7809 -15.7809 -15.6294 -15.6294 -15.5885 -15.5885 -15.5324 -15.5324 -15.5303 -15.5303 -15.4863 -15.4863 -15.1924 -15.1924 -15.0829 -15.0829 -15.0767 -15.0767 9.9808 9.9808 12.6913 12.6913 12.8201 12.8201 12.9902 12.9902 13.1881 13.1881 13.2893 13.2893 13.7774 13.7774 14.0020 14.0020 14.0556 14.0556 14.3627 14.3627 14.4221 14.4221 14.8180 14.8180 15.2733 15.2733 15.4132 15.4132 15.5286 15.5286 15.5328 15.5328 15.8854 15.8854 15.9046 15.9046 16.0557 16.0557 16.2340 16.2340 16.3906 16.3906 16.6278 16.6278 16.7461 16.7461 16.8773 16.8773 16.9997 16.9997 17.8808 17.8808 18.2754 18.2754 18.4469 18.4469 18.4669 18.4669 18.6107 18.6107 19.4612 19.4612 19.4621 19.4621 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 0.9576 0.9576 0.0015 0.0015 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 ( 10211 PWs) bands (ev): -75.0358 -75.0358 -75.0358 -75.0358 -41.8687 -41.8687 -41.8684 -41.8684 -39.6450 -39.6450 -39.6263 -39.6263 -39.5520 -39.5520 -39.4923 -39.4923 -39.4217 -39.4217 -39.4214 -39.4214 -28.3287 -28.3287 -28.3281 -28.3281 -28.3266 -28.3266 -28.3259 -28.3259 -16.6010 -16.6010 -16.5879 -16.5879 -16.3464 -16.3464 -16.2963 -16.2963 -16.2273 -16.2273 -16.1380 -16.1380 -15.8104 -15.8104 -15.8049 -15.8049 -15.7809 -15.7809 -15.6977 -15.6977 -15.6909 -15.6909 -15.5637 -15.5637 -15.5475 -15.5475 -15.5149 -15.5149 -15.5006 -15.5006 -15.4549 -15.4549 -15.0824 -15.0824 -15.0797 -15.0797 10.7885 10.7885 11.8523 11.8523 12.8081 12.8081 12.9891 12.9891 13.2815 13.2815 13.3672 13.3672 13.5102 13.5102 13.6354 13.6354 14.0907 14.0907 14.1691 14.1691 14.3104 14.3104 14.3708 14.3708 15.3427 15.3427 15.3604 15.3604 15.7563 15.7563 15.7901 15.7901 15.9112 15.9112 16.0069 16.0069 16.2107 16.2107 16.2616 16.2616 16.8541 16.8541 17.0093 17.0093 17.0567 17.0567 17.3699 17.3699 17.6390 17.6390 17.8335 17.8335 18.1710 18.1710 18.1998 18.1998 18.3110 18.3110 18.5743 18.5743 19.5743 19.5743 19.6206 19.6206 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 0.0080 0.0080 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 0.2000 ( 10215 PWs) bands (ev): -75.0358 -75.0358 -75.0358 -75.0358 -41.8689 -41.8689 -41.8681 -41.8681 -39.6551 -39.6551 -39.6074 -39.6074 -39.5914 -39.5914 -39.4434 -39.4434 -39.4395 -39.4395 -39.4215 -39.4215 -28.3287 -28.3287 -28.3278 -28.3278 -28.3271 -28.3271 -28.3263 -28.3263 -16.5986 -16.5986 -16.5288 -16.5288 -16.4769 -16.4769 -16.2856 -16.2856 -16.2708 -16.2708 -16.1058 -16.1058 -15.8261 -15.8261 -15.8197 -15.8197 -15.7894 -15.7894 -15.7640 -15.7640 -15.6343 -15.6343 -15.6023 -15.6023 -15.5317 -15.5317 -15.5259 -15.5259 -15.4899 -15.4899 -15.1977 -15.1977 -15.1881 -15.1881 -15.0802 -15.0802 10.2657 10.2657 12.6407 12.6407 12.8023 12.8023 13.0028 13.0028 13.1041 13.1041 13.2265 13.2265 13.7145 13.7145 13.8937 13.8937 14.0206 14.0206 14.1803 14.1803 14.3425 14.3425 14.7142 14.7142 15.1980 15.1980 15.2220 15.2220 15.5670 15.5670 15.7895 15.7895 15.9848 15.9848 16.0593 16.0593 16.2673 16.2673 16.3365 16.3365 16.3577 16.3577 16.6879 16.6879 16.8091 16.8091 17.0816 17.0816 17.3262 17.3262 18.0129 18.0129 18.0680 18.0680 18.3915 18.3915 18.5103 18.5103 18.6865 18.6865 19.3919 19.3919 19.6222 19.6222 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 0.9994 0.9994 0.1807 0.1807 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 ( 10233 PWs) bands (ev): -75.0358 -75.0358 -75.0358 -75.0358 -41.8688 -41.8688 -41.8686 -41.8686 -39.6375 -39.6375 -39.6132 -39.6132 -39.5528 -39.5528 -39.4929 -39.4929 -39.4413 -39.4413 -39.4216 -39.4216 -28.3284 -28.3284 -28.3278 -28.3278 -28.3264 -28.3264 -28.3259 -28.3259 -16.5950 -16.5950 -16.5090 -16.5090 -16.3426 -16.3426 -16.2879 -16.2879 -16.2305 -16.2305 -16.1500 -16.1500 -15.8205 -15.8205 -15.7904 -15.7904 -15.7608 -15.7608 -15.6941 -15.6941 -15.6830 -15.6830 -15.5879 -15.5879 -15.5469 -15.5469 -15.5229 -15.5229 -15.4934 -15.4934 -15.4514 -15.4514 -15.1934 -15.1934 -15.0813 -15.0813 11.0348 11.0348 12.0012 12.0012 12.8326 12.8326 12.9269 12.9269 13.2071 13.2071 13.2321 13.2321 13.4699 13.4699 13.6864 13.6864 14.0192 14.0192 14.1040 14.1040 14.2610 14.2610 14.4995 14.4995 14.8528 14.8528 14.9764 14.9764 15.9112 15.9112 16.0294 16.0294 16.1669 16.1669 16.2300 16.2300 16.2820 16.2820 16.4274 16.4274 16.7256 16.7256 16.7969 16.7969 17.2157 17.2157 17.6273 17.6273 17.8358 17.8358 17.9470 17.9470 18.1148 18.1148 18.2387 18.2387 18.3452 18.3452 18.8409 18.8409 19.3660 19.3660 19.3909 19.3909 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 0.9903 0.9903 0.3510 0.3510 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 ( 10211 PWs) bands (ev): -75.0358 -75.0358 -75.0358 -75.0358 -41.8690 -41.8690 -41.8688 -41.8688 -39.6315 -39.6315 -39.5746 -39.5746 -39.5468 -39.5468 -39.5007 -39.5007 -39.4852 -39.4852 -39.4216 -39.4216 -28.3280 -28.3280 -28.3277 -28.3277 -28.3257 -28.3257 -28.3254 -28.3254 -16.5943 -16.5943 -16.3528 -16.3528 -16.3228 -16.3228 -16.2677 -16.2677 -16.2377 -16.2377 -16.1844 -16.1844 -15.8202 -15.8202 -15.7422 -15.7422 -15.7062 -15.7062 -15.6917 -15.6917 -15.6649 -15.6649 -15.6232 -15.6232 -15.5582 -15.5582 -15.5359 -15.5359 -15.4904 -15.4904 -15.4601 -15.4601 -15.4309 -15.4309 -15.0824 -15.0824 11.6480 11.6480 12.1294 12.1294 12.7281 12.7281 12.9667 12.9667 13.1123 13.1123 13.2368 13.2368 13.3663 13.3663 13.6900 13.6900 13.8288 13.8288 14.0756 14.0756 14.2011 14.2011 14.2263 14.2263 14.3186 14.3186 14.6999 14.6999 16.1433 16.1433 16.2225 16.2225 16.3342 16.3342 16.3893 16.3893 16.5183 16.5183 16.5924 16.5924 16.6202 16.6202 17.1959 17.1959 17.4089 17.4089 17.9087 17.9087 17.9303 17.9303 17.9894 17.9894 18.2439 18.2439 18.4148 18.4148 18.5396 18.5396 19.1272 19.1272 19.2316 19.2316 19.2997 19.2997 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 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 ( 10218 PWs) bands (ev): -75.0358 -75.0358 -75.0358 -75.0358 -41.8689 -41.8689 -41.8683 -41.8683 -39.6436 -39.6436 -39.5958 -39.5958 -39.5949 -39.5949 -39.4434 -39.4434 -39.4427 -39.4427 -39.4385 -39.4385 -28.3281 -28.3281 -28.3276 -28.3276 -28.3268 -28.3268 -28.3264 -28.3264 -16.5285 -16.5285 -16.5214 -16.5214 -16.4715 -16.4715 -16.2817 -16.2817 -16.2624 -16.2624 -16.1203 -16.1203 -15.8254 -15.8254 -15.8143 -15.8143 -15.7752 -15.7752 -15.7513 -15.7513 -15.6338 -15.6338 -15.6126 -15.6126 -15.5446 -15.5446 -15.5138 -15.5138 -15.4950 -15.4950 -15.2049 -15.2049 -15.1960 -15.1960 -15.1787 -15.1787 10.5393 10.5393 12.6205 12.6205 12.8748 12.8748 12.9616 12.9616 13.0489 13.0489 13.1394 13.1394 13.6189 13.6189 13.8625 13.8625 13.8766 13.8766 14.1846 14.1846 14.3392 14.3392 14.4114 14.4114 15.0453 15.0453 15.5009 15.5009 15.5898 15.5898 16.0047 16.0047 16.0225 16.0225 16.0522 16.0522 16.2807 16.2807 16.4402 16.4402 16.4777 16.4777 16.7124 16.7124 16.9785 16.9785 17.0565 17.0565 17.6607 17.6607 18.0167 18.0167 18.0838 18.0838 18.4417 18.4417 18.5642 18.5642 18.6717 18.6717 19.3935 19.3935 19.4232 19.4232 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 0.9963 0.9963 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 ( 10212 PWs) bands (ev): -75.0358 -75.0358 -75.0358 -75.0358 -41.8689 -41.8689 -41.8687 -41.8687 -39.6232 -39.6232 -39.6066 -39.6066 -39.5538 -39.5538 -39.4934 -39.4934 -39.4422 -39.4422 -39.4409 -39.4409 -28.3278 -28.3278 -28.3273 -28.3273 -28.3264 -28.3264 -28.3259 -28.3259 -16.5167 -16.5167 -16.5022 -16.5022 -16.3395 -16.3395 -16.2819 -16.2819 -16.2309 -16.2309 -16.1613 -16.1613 -15.8235 -15.8235 -15.7798 -15.7798 -15.7454 -15.7454 -15.6899 -15.6899 -15.6767 -15.6767 -15.5944 -15.5944 -15.5606 -15.5606 -15.5181 -15.5181 -15.4978 -15.4978 -15.4511 -15.4511 -15.2037 -15.2037 -15.1831 -15.1831 11.2692 11.2692 12.1458 12.1458 12.8438 12.8438 12.8992 12.8992 13.1145 13.1145 13.2037 13.2037 13.3886 13.3886 13.6872 13.6872 13.9144 13.9144 14.1173 14.1173 14.1927 14.1927 14.2626 14.2626 14.8678 14.8678 15.1149 15.1149 15.8902 15.8902 16.0446 16.0446 16.2884 16.2884 16.3110 16.3110 16.4294 16.4294 16.4591 16.4591 16.7357 16.7357 16.8904 16.8904 17.2555 17.2555 17.5530 17.5530 17.8839 17.8839 18.0095 18.0095 18.2348 18.2348 18.3738 18.3738 18.5797 18.5797 18.7673 18.7673 19.1680 19.1680 19.2487 19.2487 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 0.9799 0.9799 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 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 10187 PWs) bands (ev): -75.0358 -75.0358 -75.0358 -75.0358 -41.8691 -41.8691 -41.8690 -41.8690 -39.6123 -39.6123 -39.5710 -39.5710 -39.5489 -39.5489 -39.4997 -39.4997 -39.4874 -39.4874 -39.4419 -39.4419 -28.3273 -28.3273 -28.3271 -28.3271 -28.3258 -28.3258 -28.3256 -28.3256 -16.5093 -16.5093 -16.3477 -16.3477 -16.3243 -16.3243 -16.2690 -16.2690 -16.2331 -16.2331 -16.1926 -16.1926 -15.8160 -15.8160 -15.7349 -15.7349 -15.6996 -15.6996 -15.6821 -15.6821 -15.6676 -15.6676 -15.6118 -15.6118 -15.5716 -15.5716 -15.5287 -15.5287 -15.5026 -15.5026 -15.4673 -15.4673 -15.4302 -15.4302 -15.1932 -15.1932 11.8475 11.8475 12.2874 12.2874 12.7504 12.7504 12.9291 12.9291 13.0222 13.0222 13.1835 13.1835 13.3341 13.3341 13.5907 13.5907 13.7546 13.7546 13.9576 13.9576 14.0777 14.0777 14.1172 14.1172 14.6786 14.6786 15.0857 15.0857 16.0661 16.0661 16.1749 16.1749 16.3094 16.3094 16.5181 16.5181 16.5687 16.5687 16.6267 16.6267 16.8028 16.8028 17.0834 17.0834 17.2662 17.2662 17.7084 17.7084 18.0210 18.0210 18.1577 18.1577 18.3879 18.3879 18.4560 18.4560 18.7591 18.7591 18.8507 18.8507 19.1023 19.1023 19.3619 19.3620 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 0.2597 0.2597 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 ( 10177 PWs) bands (ev): -75.0358 -75.0358 -75.0358 -75.0358 -41.8692 -41.8692 -41.8692 -41.8692 -39.5683 -39.5683 -39.5562 -39.5562 -39.5544 -39.5544 -39.4972 -39.4972 -39.4960 -39.4960 -39.4900 -39.4900 -28.3263 -28.3263 -28.3262 -28.3262 -28.3259 -28.3259 -28.3258 -28.3258 -16.3390 -16.3390 -16.3384 -16.3384 -16.3243 -16.3243 -16.2666 -16.2666 -16.2344 -16.2344 -16.2153 -16.2153 -15.7783 -15.7783 -15.7096 -15.7096 -15.6766 -15.6766 -15.6674 -15.6674 -15.6673 -15.6673 -15.5942 -15.5942 -15.5833 -15.5833 -15.5318 -15.5318 -15.5268 -15.5268 -15.4931 -15.4931 -15.4394 -15.4394 -15.4205 -15.4205 12.3218 12.3218 12.5787 12.5787 12.7574 12.7574 12.8641 12.8641 12.9010 12.9010 13.0468 13.0468 13.2475 13.2475 13.4302 13.4302 13.7466 13.7466 13.7953 13.7953 13.9281 13.9281 13.9887 13.9887 15.3064 15.3064 15.6035 15.6035 15.6731 15.6731 16.1729 16.1729 16.3521 16.3521 16.5623 16.5623 16.8021 16.8021 16.8659 16.8659 16.9393 16.9393 16.9570 16.9570 17.1001 17.1001 17.1280 17.1280 18.0676 18.0676 18.2208 18.2208 18.6334 18.6334 18.8231 18.8231 18.9536 18.9536 18.9609 18.9609 19.3260 19.3260 19.3820 19.3821 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 0.2700 0.2700 0.0034 0.0034 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 16.7886 ev ! total energy = -1143.13234933 Ry Harris-Foulkes estimate = -1143.13234933 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -314.99557276 Ry hartree contribution = 202.44694154 Ry xc contribution = -162.60411410 Ry ewald contribution = -867.97887450 Ry smearing contrib. (-TS) = -0.00072951 Ry convergence has been achieved in 12 iterations Writing output data file Ti3Ir.save init_run : 1.67s CPU 1.74s WALL ( 1 calls) electrons : 87.63s CPU 88.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.39s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 78.28s CPU 78.99s WALL ( 13 calls) sum_band : 8.05s CPU 8.16s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 1.26s CPU 1.27s WALL ( 13 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 270 calls) cegterg : 75.18s CPU 75.83s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.37s WALL ( 130 calls) addusdens : 0.38s CPU 0.39s WALL ( 13 calls) Called by *egterg: h_psi : 40.26s CPU 40.66s WALL ( 711 calls) s_psi : 2.84s CPU 2.88s WALL ( 711 calls) g_psi : 0.13s CPU 0.12s WALL ( 571 calls) cdiaghg : 21.63s CPU 21.95s WALL ( 691 calls) cegterg:over : 4.10s CPU 4.01s WALL ( 571 calls) cegterg:upda : 3.47s CPU 3.46s WALL ( 571 calls) cegterg:last : 1.40s CPU 1.41s WALL ( 140 calls) cdiaghg:chol : 1.30s CPU 1.38s WALL ( 691 calls) cdiaghg:inve : 1.09s CPU 1.06s WALL ( 691 calls) cdiaghg:para : 1.84s CPU 1.89s WALL ( 1382 calls) Called by h_psi: h_psi:vloc : 32.02s CPU 32.39s WALL ( 711 calls) h_psi:vnl : 8.04s CPU 8.06s WALL ( 711 calls) add_vuspsi : 4.24s CPU 4.26s WALL ( 711 calls) General routines calbec : 5.10s CPU 5.09s WALL ( 841 calls) fft : 0.07s CPU 0.08s WALL ( 249 calls) fftw : 35.60s CPU 36.17s WALL ( 228440 calls) Parallel routines fft_scatter : 12.23s CPU 12.35s WALL ( 228689 calls) PWSCF : 1m32.32s CPU 1m34.06s WALL This run was terminated on: 20: 2:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=