Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:23: 2 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 55 55 15 1847 1847 269 Max 56 56 16 1850 1850 274 Sum 1993 1993 553 66539 66539 9771 bravais-lattice index = 14 lattice parameter (alat) = 8.8212 a.u. unit-cell volume = 686.4186 (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 = 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)= 8.821241 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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 Cr 14.00 51.99610 Cr( 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: 66539 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 466, 142) NL pseudopotentials 0.97 Mb ( 233, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1849) G-vector shells 0.00 Mb ( 384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.04 Mb ( 466, 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= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 117.99119, renormalised to 118.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 38.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 10.1 secs total energy = -1473.12420918 Ry Harris-Foulkes estimate = -1480.36192198 Ry estimated scf accuracy < 8.86409999 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-03, avg # of iterations = 5.5 total cpu time spent up to now is 21.6 secs total energy = -1465.99010869 Ry Harris-Foulkes estimate = -1494.11055396 Ry estimated scf accuracy < 106.00234174 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-03, avg # of iterations = 4.6 total cpu time spent up to now is 30.3 secs total energy = -1478.15533926 Ry Harris-Foulkes estimate = -1478.64037791 Ry estimated scf accuracy < 2.28983383 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 2.3 total cpu time spent up to now is 34.9 secs total energy = -1478.29806563 Ry Harris-Foulkes estimate = -1478.35545996 Ry estimated scf accuracy < 0.27908975 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 4.0 total cpu time spent up to now is 40.9 secs total energy = -1478.32211795 Ry Harris-Foulkes estimate = -1478.33755148 Ry estimated scf accuracy < 0.03956849 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-05, avg # of iterations = 3.6 total cpu time spent up to now is 46.8 secs total energy = -1478.32574448 Ry Harris-Foulkes estimate = -1478.33059350 Ry estimated scf accuracy < 0.02817990 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 51.2 secs total energy = -1478.32635509 Ry Harris-Foulkes estimate = -1478.32716813 Ry estimated scf accuracy < 0.00438030 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-06, avg # of iterations = 5.2 total cpu time spent up to now is 57.9 secs total energy = -1478.32708358 Ry Harris-Foulkes estimate = -1478.32708872 Ry estimated scf accuracy < 0.00001389 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 5.4 total cpu time spent up to now is 67.6 secs total energy = -1478.32708648 Ry Harris-Foulkes estimate = -1478.32710378 Ry estimated scf accuracy < 0.00010277 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 4.3 total cpu time spent up to now is 74.1 secs total energy = -1478.32709208 Ry Harris-Foulkes estimate = -1478.32709274 Ry estimated scf accuracy < 0.00000537 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 1.5 total cpu time spent up to now is 78.4 secs total energy = -1478.32709188 Ry Harris-Foulkes estimate = -1478.32709223 Ry estimated scf accuracy < 0.00000191 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 3.8 total cpu time spent up to now is 84.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8289 PWs) bands (ev): -71.9050 -71.9050 -71.9048 -71.9048 -50.8532 -50.8532 -50.7984 -50.7984 -50.7984 -50.7984 -50.6518 -50.6518 -50.6518 -50.6518 -50.6518 -50.6518 -38.7511 -38.7511 -38.7497 -38.7497 -25.2654 -25.2654 -25.2654 -25.2654 -25.2416 -25.2416 -25.2416 -25.2416 -23.0084 -23.0084 -23.0084 -23.0084 -22.9748 -22.9748 -22.7618 -22.7618 -22.7618 -22.7618 -22.6438 -22.6438 -22.0708 -22.0708 -22.0708 -22.0708 -22.0588 -22.0588 -22.0094 -22.0094 -21.8284 -21.8284 -21.8284 -21.8284 -21.7926 -21.7926 -21.7926 -21.7926 -21.7472 -21.7472 -21.3932 -21.3932 -21.3819 -21.3819 -21.3819 -21.3819 11.9298 11.9298 15.2661 15.2661 15.2661 15.2661 15.8589 15.8589 15.9239 15.9239 15.9239 15.9239 16.4205 16.4205 16.8012 16.8012 16.8012 16.8012 17.3434 17.3434 17.4670 17.4670 17.4670 17.4670 17.6792 17.6792 17.6792 17.6792 17.9859 17.9859 18.0527 18.0527 18.2758 18.2758 18.4377 18.4377 18.4377 18.4377 18.5210 18.5210 18.5927 18.5927 18.9730 18.9730 18.9730 18.9730 19.0625 19.0625 19.0625 19.0625 20.7098 20.7098 20.7098 20.7098 20.9096 20.9096 20.9096 20.9096 20.9563 20.9563 21.1417 21.1417 21.1687 21.1687 21.1687 21.1687 21.7886 21.7886 21.7886 21.7886 22.3912 22.3912 22.3912 22.3912 22.4036 22.4036 22.6730 22.6730 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 0.0197 0.0197 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8317 PWs) bands (ev): -71.9050 -71.9050 -71.9048 -71.9048 -50.8445 -50.8445 -50.8060 -50.8060 -50.7886 -50.7886 -50.6691 -50.6691 -50.6521 -50.6521 -50.6520 -50.6520 -38.7508 -38.7508 -38.7498 -38.7498 -25.2643 -25.2643 -25.2598 -25.2598 -25.2447 -25.2447 -25.2408 -25.2408 -23.0028 -23.0028 -22.9917 -22.9917 -22.9431 -22.9431 -22.7693 -22.7693 -22.7586 -22.7586 -22.6564 -22.6564 -22.0682 -22.0682 -22.0644 -22.0644 -22.0342 -22.0342 -21.9902 -21.9902 -21.8571 -21.8571 -21.8230 -21.8230 -21.7875 -21.7875 -21.7869 -21.7869 -21.7522 -21.7522 -21.4726 -21.4726 -21.3906 -21.3906 -21.3837 -21.3837 12.2663 12.2663 15.1467 15.1467 15.4735 15.4735 15.5448 15.5448 15.7963 15.7963 15.9165 15.9165 16.3196 16.3196 16.5662 16.5662 16.7293 16.7293 17.1902 17.1902 17.2064 17.2064 17.5333 17.5333 17.6559 17.6559 17.8498 17.8498 17.9453 17.9453 17.9561 17.9561 18.2032 18.2032 18.4740 18.4740 18.5041 18.5041 18.6094 18.6094 18.9179 18.9179 19.1348 19.1348 19.2245 19.2245 19.2291 19.2291 19.5168 19.5168 20.2231 20.2231 20.6943 20.6943 20.7053 20.7053 20.8906 20.8906 20.9337 20.9337 21.3252 21.3252 21.3308 21.3308 21.6537 21.6537 21.6641 21.6641 21.9003 21.9003 22.4041 22.4041 22.4289 22.4289 22.4732 22.4732 22.5416 22.5416 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 0.0590 0.0590 0.0272 0.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8297 PWs) bands (ev): -71.9049 -71.9049 -71.9048 -71.9048 -50.8306 -50.8306 -50.8136 -50.8136 -50.7527 -50.7527 -50.7088 -50.7088 -50.6503 -50.6503 -50.6503 -50.6503 -38.7502 -38.7502 -38.7499 -38.7499 -25.2608 -25.2608 -25.2553 -25.2553 -25.2455 -25.2455 -25.2405 -25.2405 -22.9926 -22.9926 -22.9885 -22.9885 -22.8512 -22.8512 -22.7937 -22.7937 -22.7373 -22.7373 -22.6927 -22.6927 -22.0632 -22.0632 -22.0615 -22.0615 -21.9720 -21.9720 -21.9127 -21.9127 -21.8904 -21.8904 -21.8072 -21.8072 -21.7935 -21.7935 -21.7741 -21.7741 -21.7622 -21.7622 -21.6797 -21.6797 -21.3910 -21.3910 -21.3881 -21.3881 13.1884 13.1884 14.4008 14.4008 15.3058 15.3058 15.5442 15.5442 15.8433 15.8433 15.8983 15.8983 16.1934 16.1934 16.1961 16.1961 16.7097 16.7097 16.8015 16.8015 16.9513 16.9513 17.0258 17.0258 17.9965 17.9965 18.0571 18.0571 18.2111 18.2111 18.2428 18.2428 18.3107 18.3107 18.4465 18.4465 18.4530 18.4530 18.5166 18.5166 19.1972 19.1972 19.5645 19.5645 19.6686 19.6686 19.7064 19.7064 19.9481 19.9481 20.0465 20.0465 20.4601 20.4601 20.4606 20.4606 20.6523 20.6523 21.0784 21.0784 21.4406 21.4406 21.4606 21.4606 21.5705 21.5705 21.6683 21.6683 21.7419 21.7419 22.1151 22.1151 22.1408 22.1408 22.2449 22.2449 22.6028 22.6028 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 0.5789 0.5789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8304 PWs) bands (ev): -71.9049 -71.9049 -71.9048 -71.9048 -50.8377 -50.8377 -50.8000 -50.8000 -50.7852 -50.7852 -50.6686 -50.6686 -50.6673 -50.6673 -50.6504 -50.6504 -38.7505 -38.7505 -38.7497 -38.7497 -25.2612 -25.2612 -25.2567 -25.2567 -25.2454 -25.2454 -25.2414 -25.2414 -22.9937 -22.9937 -22.9560 -22.9560 -22.9333 -22.9333 -22.7723 -22.7723 -22.7584 -22.7584 -22.6685 -22.6685 -22.0680 -22.0680 -22.0380 -22.0380 -22.0225 -22.0225 -21.9769 -21.9769 -21.8626 -21.8626 -21.8356 -21.8356 -21.7868 -21.7868 -21.7812 -21.7812 -21.7551 -21.7551 -21.4776 -21.4776 -21.4698 -21.4698 -21.3883 -21.3883 12.5904 12.5904 15.2250 15.2250 15.3735 15.3735 15.5160 15.5160 15.6727 15.6727 15.8099 15.8099 16.3261 16.3261 16.4731 16.4731 16.6498 16.6498 16.7936 16.7936 17.0796 17.0796 17.5760 17.5760 17.6593 17.6593 17.8616 17.8616 17.9224 17.9224 18.1476 18.1476 18.3078 18.3078 18.5215 18.5215 18.6688 18.6688 18.8305 18.8305 18.9300 18.9300 19.0370 19.0370 19.1588 19.1588 19.3855 19.3855 19.9462 19.9462 20.4324 20.4324 20.5145 20.5145 20.6646 20.6646 20.7716 20.7716 20.9354 20.9354 21.3064 21.3064 21.5382 21.5382 21.6600 21.6600 21.7478 21.7478 21.9637 21.9637 22.2659 22.2659 22.3965 22.3965 22.4205 22.4205 22.4575 22.4575 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 0.3575 0.3575 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 8285 PWs) bands (ev): -71.9049 -71.9049 -71.9048 -71.9048 -50.8233 -50.8233 -50.8032 -50.8032 -50.7539 -50.7539 -50.7077 -50.7077 -50.6663 -50.6663 -50.6497 -50.6497 -38.7501 -38.7501 -38.7498 -38.7498 -25.2582 -25.2582 -25.2534 -25.2534 -25.2447 -25.2447 -25.2407 -25.2407 -22.9870 -22.9870 -22.9426 -22.9426 -22.8486 -22.8486 -22.7916 -22.7916 -22.7433 -22.7433 -22.7022 -22.7022 -22.0657 -22.0657 -22.0250 -22.0250 -21.9607 -21.9607 -21.9073 -21.9073 -21.8907 -21.8907 -21.8265 -21.8265 -21.7918 -21.7918 -21.7787 -21.7787 -21.7578 -21.7578 -21.6794 -21.6794 -21.4751 -21.4751 -21.3902 -21.3902 13.4691 13.4691 14.5760 14.5760 15.3354 15.3354 15.4502 15.4502 15.6816 15.6816 15.8251 15.8251 16.1319 16.1319 16.2171 16.2171 16.5976 16.5976 16.7320 16.7320 16.8917 16.8917 17.2923 17.2923 17.5266 17.5266 17.6693 17.6693 18.2812 18.2812 18.3830 18.3830 18.5078 18.5078 18.5744 18.5744 18.6655 18.6655 18.8785 18.8785 19.0996 19.0996 19.3135 19.3135 19.5355 19.5355 19.8806 19.8806 20.1641 20.1641 20.2917 20.2917 20.4124 20.4124 20.6827 20.6827 20.7499 20.7499 21.1082 21.1082 21.3192 21.3192 21.3638 21.3638 21.4232 21.4232 21.9056 21.9056 21.9647 21.9647 22.0039 22.0039 22.1812 22.1812 22.2886 22.2886 22.4485 22.4485 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 0.1287 0.1287 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 k = 0.0000 0.4000 0.4000 ( 8310 PWs) bands (ev): -71.9049 -71.9049 -71.9048 -71.9048 -50.8198 -50.8198 -50.7733 -50.7733 -50.7504 -50.7504 -50.7140 -50.7140 -50.7034 -50.7034 -50.6511 -50.6511 -38.7498 -38.7498 -38.7497 -38.7497 -25.2566 -25.2566 -25.2525 -25.2525 -25.2406 -25.2406 -25.2391 -25.2391 -22.9806 -22.9806 -22.8654 -22.8654 -22.8292 -22.8292 -22.7859 -22.7859 -22.7563 -22.7563 -22.7308 -22.7308 -22.0637 -22.0637 -21.9431 -21.9431 -21.9130 -21.9130 -21.9054 -21.9054 -21.8773 -21.8773 -21.8532 -21.8532 -21.8004 -21.8004 -21.7833 -21.7833 -21.7536 -21.7536 -21.6901 -21.6901 -21.6663 -21.6663 -21.3926 -21.3926 14.1619 14.1619 14.7067 14.7067 15.1757 15.1757 15.4906 15.4906 15.6672 15.6672 15.7704 15.7704 15.9844 15.9844 16.2726 16.2726 16.3936 16.3936 16.7168 16.7168 16.8621 16.8621 16.8879 16.8879 16.9804 16.9804 17.5850 17.5850 18.4033 18.4033 18.4623 18.4623 18.6473 18.6473 18.7616 18.7616 18.8220 18.8220 18.9900 18.9900 19.0936 19.0936 19.6648 19.6648 19.9035 19.9035 20.0102 20.0102 20.0484 20.0484 20.1461 20.1461 20.5319 20.5319 20.9556 20.9556 21.0094 21.0094 21.1921 21.1921 21.2518 21.2518 21.4265 21.4265 21.5933 21.5933 21.6484 21.6484 21.9165 21.9165 22.0899 22.0899 22.1399 22.1399 22.1712 22.1712 22.2467 22.2467 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 8328 PWs) bands (ev): -71.9049 -71.9049 -71.9048 -71.9048 -50.8305 -50.8305 -50.7913 -50.7913 -50.7912 -50.7912 -50.6682 -50.6682 -50.6681 -50.6681 -50.6667 -50.6667 -38.7503 -38.7503 -38.7497 -38.7497 -25.2564 -25.2564 -25.2557 -25.2557 -25.2442 -25.2442 -25.2436 -25.2436 -22.9513 -22.9513 -22.9503 -22.9503 -22.9277 -22.9277 -22.7757 -22.7757 -22.7583 -22.7583 -22.6800 -22.6800 -22.0538 -22.0538 -22.0200 -22.0200 -22.0167 -22.0167 -21.9669 -21.9669 -21.8636 -21.8636 -21.8456 -21.8456 -21.7948 -21.7948 -21.7730 -21.7730 -21.7592 -21.7592 -21.4856 -21.4856 -21.4778 -21.4778 -21.4615 -21.4615 12.9017 12.9017 15.3489 15.3489 15.3560 15.3560 15.4503 15.4503 15.5954 15.5954 15.6734 15.6734 16.2352 16.2352 16.4403 16.4403 16.4537 16.4537 16.7666 16.7666 17.1163 17.1163 17.1484 17.1484 17.5684 17.5684 17.9609 17.9609 18.0281 18.0281 18.3635 18.3635 18.4877 18.4877 18.6856 18.6856 18.7458 18.7458 18.8821 18.8821 19.0336 19.0336 19.1102 19.1102 19.1831 19.1831 19.2979 19.2979 20.2349 20.2349 20.4428 20.4428 20.5321 20.5321 20.7471 20.7471 20.8126 20.8126 20.9416 20.9416 21.2878 21.2878 21.3905 21.3905 21.4151 21.4151 22.0523 22.0523 22.0754 22.0754 22.1546 22.1546 22.1997 22.1997 22.3704 22.3704 22.4504 22.4504 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 0.9999 0.9999 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8299 PWs) bands (ev): -71.9049 -71.9049 -71.9048 -71.9048 -50.8123 -50.8123 -50.7996 -50.7996 -50.7569 -50.7569 -50.7078 -50.7078 -50.6669 -50.6669 -50.6652 -50.6652 -38.7499 -38.7499 -38.7497 -38.7497 -25.2547 -25.2547 -25.2508 -25.2508 -25.2449 -25.2449 -25.2416 -25.2416 -22.9415 -22.9415 -22.9368 -22.9368 -22.8462 -22.8462 -22.7918 -22.7918 -22.7476 -22.7476 -22.7110 -22.7110 -22.0459 -22.0459 -22.0110 -22.0110 -21.9512 -21.9512 -21.9019 -21.9019 -21.8918 -21.8918 -21.8324 -21.8324 -21.8031 -21.8031 -21.7736 -21.7736 -21.7615 -21.7615 -21.6806 -21.6806 -21.4854 -21.4854 -21.4666 -21.4666 13.7362 13.7362 14.7439 14.7439 15.3506 15.3506 15.4123 15.4123 15.6486 15.6486 15.7232 15.7232 15.9774 15.9774 16.2438 16.2438 16.4993 16.4993 16.7429 16.7429 16.8296 16.8296 16.9264 16.9264 17.5724 17.5724 17.9047 17.9047 18.3098 18.3098 18.3885 18.3885 18.4949 18.4949 18.7072 18.7072 18.8591 18.8591 18.9518 18.9518 19.1613 19.1613 19.2090 19.2090 19.7233 19.7233 19.7685 19.7685 20.2930 20.2930 20.4118 20.4118 20.6193 20.6193 20.7338 20.7338 20.8339 20.8339 20.9664 20.9664 21.2930 21.2930 21.3292 21.3292 21.5265 21.5265 21.7931 21.7931 21.8847 21.8847 22.1191 22.1191 22.1695 22.1695 22.2122 22.2122 22.3178 22.3178 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 0.9396 0.9396 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 k = 0.2000 0.4000 0.4000 ( 8283 PWs) bands (ev): -71.9049 -71.9049 -71.9048 -71.9048 -50.8037 -50.8037 -50.7693 -50.7693 -50.7516 -50.7516 -50.7124 -50.7124 -50.7031 -50.7031 -50.6652 -50.6652 -38.7496 -38.7496 -38.7495 -38.7495 -25.2521 -25.2521 -25.2488 -25.2488 -25.2420 -25.2420 -25.2406 -25.2406 -22.9331 -22.9331 -22.8568 -22.8568 -22.8316 -22.8316 -22.7902 -22.7902 -22.7577 -22.7577 -22.7362 -22.7362 -22.0327 -22.0327 -21.9353 -21.9353 -21.9093 -21.9093 -21.9008 -21.9008 -21.8827 -21.8827 -21.8441 -21.8441 -21.8109 -21.8109 -21.7801 -21.7801 -21.7628 -21.7628 -21.6952 -21.6952 -21.6647 -21.6647 -21.4767 -21.4767 14.3896 14.3896 14.8842 14.8842 15.2112 15.2112 15.4626 15.4626 15.5661 15.5661 15.7792 15.7792 15.8581 15.8581 16.1812 16.1812 16.3270 16.3270 16.5620 16.5620 16.6934 16.6934 16.7459 16.7459 17.3447 17.3447 17.9276 17.9276 18.4815 18.4815 18.5693 18.5693 18.6856 18.6856 18.7386 18.7386 18.8552 18.8552 19.0664 19.0664 19.2221 19.2221 19.4594 19.4594 19.5859 19.5859 20.0598 20.0598 20.4416 20.4416 20.4959 20.4959 20.5780 20.5780 20.9103 20.9103 21.1189 21.1189 21.1929 21.1929 21.2721 21.2721 21.3375 21.3375 21.5278 21.5278 21.6617 21.6617 21.7840 21.7840 22.0198 22.0198 22.0519 22.0519 22.1780 22.1780 22.2448 22.2448 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8288 PWs) bands (ev): -71.9049 -71.9049 -71.9048 -71.9048 -50.7691 -50.7691 -50.7585 -50.7585 -50.7583 -50.7583 -50.7094 -50.7094 -50.7093 -50.7093 -50.7037 -50.7037 -38.7494 -38.7494 -38.7493 -38.7493 -25.2445 -25.2445 -25.2443 -25.2443 -25.2430 -25.2430 -25.2429 -25.2429 -22.8459 -22.8459 -22.8364 -22.8364 -22.8361 -22.8361 -22.7947 -22.7947 -22.7672 -22.7672 -22.7558 -22.7558 -21.9510 -21.9510 -21.9116 -21.9116 -21.8995 -21.8995 -21.8882 -21.8882 -21.8794 -21.8794 -21.8296 -21.8296 -21.8210 -21.8210 -21.7840 -21.7840 -21.7816 -21.7816 -21.7147 -21.7147 -21.6727 -21.6727 -21.6553 -21.6553 14.9225 14.9225 15.1881 15.1881 15.2520 15.2520 15.3632 15.3632 15.4265 15.4265 15.6902 15.6902 15.7433 15.7433 16.0281 16.0281 16.3197 16.3197 16.3757 16.3757 16.5026 16.5026 16.5777 16.5777 18.0486 18.0486 18.2684 18.2684 18.3920 18.3920 18.5699 18.5699 18.6608 18.6608 18.8437 18.8437 18.9128 18.9128 19.1723 19.1723 19.2138 19.2138 19.4386 19.4386 19.6148 19.6148 19.7051 19.7051 20.4065 20.4065 20.5490 20.5490 20.9279 20.9279 21.2165 21.2165 21.3600 21.3600 21.3787 21.3787 21.3965 21.3965 21.5284 21.5284 21.5517 21.5517 21.6088 21.6088 21.7361 21.7361 21.8392 21.8392 22.0011 22.0011 22.0839 22.0839 22.1171 22.1171 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 20.6566 ev ! total energy = -1478.32709212 Ry Harris-Foulkes estimate = -1478.32709213 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -417.82277263 Ry hartree contribution = 276.23295297 Ry xc contribution = -195.09214998 Ry ewald contribution = -1141.64463784 Ry smearing contrib. (-TS) = -0.00048463 Ry convergence has been achieved in 12 iterations Writing output data file Cr3Ir.save init_run : 1.88s CPU 2.09s WALL ( 1 calls) electrons : 79.63s CPU 80.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.75s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 70.84s CPU 71.69s WALL ( 12 calls) sum_band : 7.59s CPU 7.66s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 1.17s CPU 1.19s WALL ( 13 calls) mix_rho : 0.05s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 250 calls) cegterg : 68.46s CPU 69.10s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.34s WALL ( 120 calls) addusdens : 0.28s CPU 0.29s WALL ( 12 calls) Called by *egterg: h_psi : 36.66s CPU 37.06s WALL ( 583 calls) s_psi : 2.48s CPU 2.47s WALL ( 583 calls) g_psi : 0.10s CPU 0.09s WALL ( 453 calls) cdiaghg : 21.17s CPU 21.44s WALL ( 573 calls) cegterg:over : 3.35s CPU 3.37s WALL ( 453 calls) cegterg:upda : 2.94s CPU 2.92s WALL ( 453 calls) cegterg:last : 0.99s CPU 0.97s WALL ( 120 calls) cdiaghg:chol : 1.30s CPU 1.37s WALL ( 573 calls) cdiaghg:inve : 1.05s CPU 1.05s WALL ( 573 calls) cdiaghg:para : 1.90s CPU 1.94s WALL ( 1146 calls) Called by h_psi: h_psi:vloc : 29.40s CPU 29.83s WALL ( 583 calls) h_psi:vnl : 7.12s CPU 7.08s WALL ( 583 calls) add_vuspsi : 3.78s CPU 3.80s WALL ( 583 calls) General routines calbec : 4.50s CPU 4.45s WALL ( 703 calls) fft : 0.06s CPU 0.07s WALL ( 243 calls) fftw : 33.07s CPU 33.50s WALL ( 221488 calls) Parallel routines fft_scatter : 10.94s CPU 11.34s WALL ( 221731 calls) PWSCF : 1m24.60s CPU 1m28.23s WALL This run was terminated on: 17:24:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=