Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:23:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 54 15 2218 1815 269 Max 63 55 16 2221 1843 274 Sum 2241 1969 553 79885 65795 9771 bravais-lattice index = 14 lattice parameter (alat) = 8.7986 a.u. unit-cell volume = 681.1385 (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 = 364.0000 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)= 8.798564 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c 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 1233 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) Rh 17.00 102.90550 Rh( 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: 79885 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 65795 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 462, 142) NL pseudopotentials 0.96 Mb ( 231, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2221) G-vector shells 0.00 Mb ( 472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.00 Mb ( 462, 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= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 117.99051, renormalised to 118.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 39.2 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 10.2 secs total energy = -1473.78815403 Ry Harris-Foulkes estimate = -1483.10731709 Ry estimated scf accuracy < 11.21237224 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-03, avg # of iterations = 5.7 total cpu time spent up to now is 21.5 secs total energy = -1467.53715557 Ry Harris-Foulkes estimate = -1503.43012982 Ry estimated scf accuracy < 133.11124716 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-03, avg # of iterations = 4.6 total cpu time spent up to now is 30.2 secs total energy = -1480.52246370 Ry Harris-Foulkes estimate = -1480.87769970 Ry estimated scf accuracy < 1.72560885 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.4 total cpu time spent up to now is 34.8 secs total energy = -1480.64992454 Ry Harris-Foulkes estimate = -1480.69474795 Ry estimated scf accuracy < 0.20188941 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 4.9 total cpu time spent up to now is 41.3 secs total energy = -1480.65477574 Ry Harris-Foulkes estimate = -1480.68381287 Ry estimated scf accuracy < 0.07155412 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 3.3 total cpu time spent up to now is 46.7 secs total energy = -1480.66114558 Ry Harris-Foulkes estimate = -1480.67822430 Ry estimated scf accuracy < 0.09853189 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 51.2 secs total energy = -1480.66630879 Ry Harris-Foulkes estimate = -1480.66746667 Ry estimated scf accuracy < 0.00590373 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 58.1 secs total energy = -1480.66767213 Ry Harris-Foulkes estimate = -1480.66767227 Ry estimated scf accuracy < 0.00006975 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 5.6 total cpu time spent up to now is 66.5 secs total energy = -1480.66759449 Ry Harris-Foulkes estimate = -1480.66775801 Ry estimated scf accuracy < 0.00094708 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 4.9 total cpu time spent up to now is 73.6 secs total energy = -1480.66766603 Ry Harris-Foulkes estimate = -1480.66766681 Ry estimated scf accuracy < 0.00000448 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 2.3 total cpu time spent up to now is 78.2 secs total energy = -1480.66766594 Ry Harris-Foulkes estimate = -1480.66766626 Ry estimated scf accuracy < 0.00000126 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.2 total cpu time spent up to now is 83.8 secs total energy = -1480.66766612 Ry Harris-Foulkes estimate = -1480.66766613 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 5.5 total cpu time spent up to now is 90.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8217 PWs) bands (ev): -59.2577 -59.2577 -59.2567 -59.2567 -51.6554 -51.6554 -51.6072 -51.6072 -51.6072 -51.6072 -51.4563 -51.4563 -51.4563 -51.4563 -51.4563 -51.4563 -29.8532 -29.8532 -29.8488 -29.8488 -25.9698 -25.9698 -25.9698 -25.9698 -25.9508 -25.9508 -25.9508 -25.9508 -23.8235 -23.8235 -23.8235 -23.8235 -23.7864 -23.7864 -23.5700 -23.5700 -23.5700 -23.5700 -23.4351 -23.4351 -22.8773 -22.8773 -22.8773 -22.8773 -22.8665 -22.8665 -22.8010 -22.8010 -22.6304 -22.6304 -22.6304 -22.6304 -22.5876 -22.5876 -22.5876 -22.5876 -22.5416 -22.5416 -22.1975 -22.1975 -22.1871 -22.1871 -22.1871 -22.1871 11.9860 11.9860 14.8147 14.8147 14.8147 14.8147 15.6012 15.6012 15.6012 15.6012 15.7438 15.7438 16.2047 16.2047 16.2047 16.2047 16.2099 16.2099 16.6574 16.6574 16.6843 16.6843 16.6843 16.6843 17.0106 17.0106 17.0106 17.0106 17.2092 17.2092 17.2328 17.2328 17.5840 17.5840 17.6593 17.6593 17.6593 17.6593 17.8559 17.8559 18.1341 18.1341 18.1341 18.1341 18.2225 18.2225 18.3496 18.3496 18.3496 18.3496 19.8019 19.8019 19.8019 19.8019 19.8795 19.8795 19.8795 19.8795 19.9664 19.9664 20.4029 20.4029 20.4292 20.4292 20.4292 20.4292 21.0142 21.0142 21.0142 21.0142 21.5598 21.5598 21.5743 21.5743 21.5743 21.5743 21.7787 21.7787 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 0.0370 0.0370 0.0370 0.0370 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 8229 PWs) bands (ev): -59.2576 -59.2576 -59.2567 -59.2567 -51.6535 -51.6535 -51.6122 -51.6122 -51.5957 -51.5957 -51.4717 -51.4717 -51.4540 -51.4540 -51.4540 -51.4540 -29.8524 -29.8524 -29.8489 -29.8489 -25.9688 -25.9688 -25.9653 -25.9653 -25.9533 -25.9533 -25.9502 -25.9502 -23.8181 -23.8181 -23.8054 -23.8054 -23.7537 -23.7537 -23.5765 -23.5765 -23.5646 -23.5646 -23.4496 -23.4496 -22.8742 -22.8742 -22.8708 -22.8708 -22.8414 -22.8414 -22.7831 -22.7831 -22.6577 -22.6577 -22.6243 -22.6243 -22.5828 -22.5828 -22.5817 -22.5817 -22.5468 -22.5468 -22.2789 -22.2789 -22.1953 -22.1953 -22.1895 -22.1895 12.3162 12.3162 14.6956 14.6956 15.0285 15.0285 15.4771 15.4771 15.5387 15.5387 15.7244 15.7244 15.7699 15.7699 15.9377 15.9377 16.1337 16.1337 16.5640 16.5640 16.5975 16.5975 16.7342 16.7342 16.9792 16.9792 17.0295 17.0295 17.2338 17.2338 17.3466 17.3466 17.6721 17.6721 17.7231 17.7231 17.7367 17.7367 17.9308 17.9308 18.1116 18.1116 18.3195 18.3195 18.3672 18.3672 18.6280 18.6280 18.6988 18.6988 19.3923 19.3923 19.8263 19.8263 19.8308 19.8308 19.8815 19.8815 19.9162 19.9162 20.5455 20.5455 20.5522 20.5522 20.8855 20.8855 20.8917 20.8917 20.9488 20.9488 21.5658 21.5658 21.5799 21.5799 21.6518 21.6518 21.6910 21.6910 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 0.0064 0.0064 0.0046 0.0046 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 8221 PWs) bands (ev): -59.2573 -59.2573 -59.2569 -59.2569 -51.6375 -51.6375 -51.6194 -51.6194 -51.5600 -51.5600 -51.5132 -51.5132 -51.4543 -51.4543 -51.4543 -51.4543 -29.8507 -29.8507 -29.8494 -29.8494 -25.9661 -25.9661 -25.9617 -25.9617 -25.9539 -25.9539 -25.9500 -25.9500 -23.8088 -23.8088 -23.8036 -23.8036 -23.6581 -23.6581 -23.5997 -23.5997 -23.5389 -23.5389 -23.4887 -23.4887 -22.8695 -22.8695 -22.8680 -22.8680 -22.7703 -22.7703 -22.7109 -22.7109 -22.6973 -22.6973 -22.6061 -22.6061 -22.5910 -22.5910 -22.5694 -22.5694 -22.5576 -22.5576 -22.4879 -22.4879 -22.1953 -22.1953 -22.1930 -22.1930 13.2199 13.2199 14.2994 14.2994 15.1087 15.1087 15.2178 15.2178 15.3736 15.3736 15.3979 15.3979 15.7162 15.7162 15.8699 15.8699 16.0786 16.0786 16.1882 16.1882 16.2250 16.2250 16.2862 16.2862 17.3874 17.3874 17.3884 17.3884 17.4170 17.4170 17.4503 17.4503 17.5754 17.5754 17.6754 17.6754 17.7956 17.7956 17.8125 17.8125 18.5585 18.5585 18.9101 18.9101 18.9332 18.9332 18.9761 18.9761 19.1125 19.1125 19.1349 19.1349 19.5984 19.5984 19.6016 19.6016 19.6885 19.6885 20.0841 20.0841 20.6639 20.6639 20.6932 20.6932 20.7555 20.7555 20.8122 20.8122 20.8304 20.8304 21.1341 21.1341 21.3670 21.3670 21.3793 21.3793 21.7863 21.7863 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 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 8262 PWs) bands (ev): -59.2575 -59.2575 -59.2568 -59.2568 -51.6467 -51.6467 -51.6078 -51.6078 -51.5930 -51.5930 -51.4749 -51.4749 -51.4728 -51.4728 -51.4557 -51.4557 -29.8518 -29.8518 -29.8489 -29.8489 -25.9665 -25.9665 -25.9630 -25.9630 -25.9539 -25.9539 -25.9507 -25.9507 -23.8095 -23.8095 -23.7688 -23.7688 -23.7446 -23.7446 -23.5779 -23.5779 -23.5643 -23.5643 -23.4626 -23.4626 -22.8747 -22.8747 -22.8452 -22.8452 -22.8310 -22.8310 -22.7707 -22.7707 -22.6629 -22.6629 -22.6358 -22.6358 -22.5825 -22.5825 -22.5775 -22.5775 -22.5503 -22.5503 -22.2837 -22.2837 -22.2765 -22.2765 -22.1934 -22.1934 12.6361 12.6361 14.7697 14.7697 15.0272 15.0272 15.3050 15.3050 15.3994 15.3994 15.6314 15.6314 15.8473 15.8473 15.9108 15.9108 16.0480 16.0480 16.1453 16.1453 16.4084 16.4084 16.8925 16.8925 16.9654 16.9654 17.1169 17.1169 17.2858 17.2858 17.5238 17.5238 17.5698 17.5698 17.8864 17.8864 17.9247 17.9247 18.0052 18.0052 18.1907 18.1907 18.2680 18.2680 18.3532 18.3532 18.6853 18.6853 19.0565 19.0565 19.5408 19.5408 19.6388 19.6388 19.7634 19.7634 19.8653 19.8653 20.0426 20.0426 20.4978 20.4978 20.7393 20.7393 20.7662 20.7662 20.9481 20.9481 21.0017 21.0017 21.4575 21.4575 21.5489 21.5489 21.5526 21.5526 21.5673 21.5673 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 0.9998 0.9998 0.3956 0.3956 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8235 PWs) bands (ev): -59.2572 -59.2572 -59.2569 -59.2569 -51.6314 -51.6314 -51.6118 -51.6118 -51.5608 -51.5608 -51.5142 -51.5142 -51.4709 -51.4709 -51.4549 -51.4549 -29.8503 -29.8503 -29.8492 -29.8492 -25.9641 -25.9641 -25.9603 -25.9603 -25.9533 -25.9533 -25.9502 -25.9502 -23.8037 -23.8037 -23.7554 -23.7554 -23.6558 -23.6558 -23.5966 -23.5966 -23.5452 -23.5452 -23.4991 -23.4991 -22.8723 -22.8723 -22.8326 -22.8326 -22.7595 -22.7595 -22.7061 -22.7061 -22.6967 -22.6967 -22.6248 -22.6248 -22.5901 -22.5901 -22.5745 -22.5745 -22.5531 -22.5531 -22.4877 -22.4877 -22.2816 -22.2816 -22.1948 -22.1948 13.4989 13.4989 14.4864 14.4864 15.0677 15.0677 15.0996 15.0996 15.1714 15.1714 15.4872 15.4872 15.7008 15.7008 15.8013 15.8013 15.9776 15.9776 16.1181 16.1181 16.1918 16.1918 16.6133 16.6133 16.9312 16.9312 17.0445 17.0445 17.5179 17.5179 17.6302 17.6302 17.7455 17.7455 17.8559 17.8559 18.0076 18.0076 18.1596 18.1596 18.3059 18.3059 18.6177 18.6177 18.8235 18.8235 19.0545 19.0545 19.3316 19.3316 19.4978 19.4978 19.5344 19.5344 19.7506 19.7506 19.8145 19.8145 20.2146 20.2146 20.5108 20.5108 20.5325 20.5325 20.5826 20.5826 20.9783 20.9783 21.1034 21.1034 21.1203 21.1203 21.3522 21.3522 21.3864 21.3864 21.5440 21.5440 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 0.6251 0.6251 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8212 PWs) bands (ev): -59.2570 -59.2570 -59.2569 -59.2569 -51.6266 -51.6266 -51.5776 -51.5776 -51.5570 -51.5570 -51.5178 -51.5178 -51.5062 -51.5062 -51.4533 -51.4533 -29.8493 -29.8493 -29.8489 -29.8489 -25.9629 -25.9629 -25.9595 -25.9595 -25.9501 -25.9501 -25.9489 -25.9489 -23.7984 -23.7984 -23.6705 -23.6705 -23.6367 -23.6367 -23.5902 -23.5902 -23.5572 -23.5572 -23.5294 -23.5294 -22.8697 -22.8697 -22.7449 -22.7449 -22.7144 -22.7144 -22.7093 -22.7093 -22.6816 -22.6816 -22.6491 -22.6491 -22.5989 -22.5989 -22.5805 -22.5805 -22.5489 -22.5489 -22.4975 -22.4975 -22.4742 -22.4742 -22.1965 -22.1965 14.1812 14.1812 14.6694 14.6694 14.8025 14.8025 15.0090 15.0090 15.2236 15.2236 15.5711 15.5711 15.6655 15.6655 15.7806 15.7806 15.8786 15.8786 16.1741 16.1741 16.2320 16.2320 16.2638 16.2638 16.4420 16.4420 16.8315 16.8315 17.6713 17.6713 17.7355 17.7355 17.8584 17.8584 18.0025 18.0025 18.1727 18.1727 18.3101 18.3101 18.4032 18.4032 18.8197 18.8197 19.0945 19.0945 19.2327 19.2327 19.2603 19.2603 19.3284 19.3284 19.6245 19.6245 19.9293 19.9293 20.2762 20.2762 20.3563 20.3563 20.4348 20.4348 20.5626 20.5626 20.6739 20.6739 20.7705 20.7705 20.9404 20.9404 21.1774 21.1774 21.2866 21.2866 21.3370 21.3370 21.3906 21.3906 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 ( 8229 PWs) bands (ev): -59.2573 -59.2573 -59.2568 -59.2568 -51.6362 -51.6362 -51.5954 -51.5954 -51.5954 -51.5954 -51.4733 -51.4733 -51.4733 -51.4733 -51.4683 -51.4683 -29.8512 -29.8512 -29.8487 -29.8487 -25.9627 -25.9627 -25.9621 -25.9621 -25.9529 -25.9529 -25.9523 -25.9523 -23.7642 -23.7642 -23.7639 -23.7639 -23.7390 -23.7390 -23.5791 -23.5791 -23.5637 -23.5637 -23.4744 -23.4744 -22.8607 -22.8607 -22.8276 -22.8276 -22.8248 -22.8248 -22.7603 -22.7603 -22.6625 -22.6625 -22.6451 -22.6451 -22.5903 -22.5903 -22.5686 -22.5686 -22.5543 -22.5543 -22.2917 -22.2917 -22.2824 -22.2824 -22.2678 -22.2678 12.9435 12.9435 14.9296 14.9296 14.9575 14.9575 15.2220 15.2220 15.2466 15.2466 15.5717 15.5717 15.8386 15.8386 15.8879 15.8879 15.8998 15.8998 16.0520 16.0520 16.4751 16.4751 16.4828 16.4828 17.0536 17.0536 17.2506 17.2506 17.2557 17.2557 17.7308 17.7308 17.7610 17.7610 17.9896 17.9896 18.0390 18.0390 18.1675 18.1675 18.2134 18.2134 18.3923 18.3923 18.4123 18.4123 18.4379 18.4379 19.3509 19.3509 19.5882 19.5882 19.6390 19.6390 19.8333 19.8333 19.9549 19.9549 20.0043 20.0043 20.5291 20.5291 20.5637 20.5637 20.5723 20.5723 21.1397 21.1397 21.1462 21.1462 21.3471 21.3471 21.3667 21.3667 21.4713 21.4713 21.6060 21.6060 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 0.9998 0.9998 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8224 PWs) bands (ev): -59.2571 -59.2571 -59.2569 -59.2569 -51.6196 -51.6196 -51.6057 -51.6057 -51.5625 -51.5625 -51.5125 -51.5125 -51.4708 -51.4708 -51.4706 -51.4706 -29.8498 -29.8498 -29.8489 -29.8489 -25.9613 -25.9613 -25.9582 -25.9582 -25.9535 -25.9535 -25.9509 -25.9509 -23.7557 -23.7557 -23.7500 -23.7500 -23.6532 -23.6532 -23.5953 -23.5953 -23.5497 -23.5497 -23.5084 -23.5084 -22.8530 -22.8530 -22.8190 -22.8190 -22.7495 -22.7495 -22.7005 -22.7005 -22.6970 -22.6970 -22.6308 -22.6308 -22.6004 -22.6004 -22.5697 -22.5697 -22.5568 -22.5568 -22.4886 -22.4886 -22.2912 -22.2912 -22.2724 -22.2724 13.7590 13.7590 14.6490 14.6490 15.0090 15.0090 15.0464 15.0464 15.2476 15.2476 15.2859 15.2859 15.6856 15.6856 15.7631 15.7631 15.9716 15.9716 16.0926 16.0926 16.2117 16.2117 16.3177 16.3177 17.0003 17.0003 17.2004 17.2004 17.6091 17.6091 17.6792 17.6792 17.7379 17.7379 18.0018 18.0018 18.1483 18.1483 18.2029 18.2029 18.3933 18.3933 18.4557 18.4557 18.9472 18.9472 19.0032 19.0032 19.4361 19.4361 19.5783 19.5783 19.7623 19.7623 19.7926 19.7926 19.9431 19.9431 20.1052 20.1052 20.4049 20.4049 20.4625 20.4625 20.6740 20.6740 20.9440 20.9440 21.0683 21.0683 21.2331 21.2331 21.2641 21.2641 21.3207 21.3207 21.3419 21.3419 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 0.4142 0.4142 0.0710 0.0710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8211 PWs) bands (ev): -59.2570 -59.2570 -59.2569 -59.2569 -51.6118 -51.6118 -51.5745 -51.5745 -51.5586 -51.5586 -51.5183 -51.5183 -51.5077 -51.5077 -51.4687 -51.4687 -29.8489 -29.8489 -29.8486 -29.8486 -25.9593 -25.9593 -25.9565 -25.9565 -25.9512 -25.9512 -25.9501 -25.9501 -23.7479 -23.7479 -23.6631 -23.6631 -23.6391 -23.6391 -23.5928 -23.5928 -23.5601 -23.5601 -23.5355 -23.5355 -22.8399 -22.8399 -22.7377 -22.7377 -22.7117 -22.7117 -22.7021 -22.7021 -22.6871 -22.6871 -22.6415 -22.6415 -22.6092 -22.6092 -22.5769 -22.5769 -22.5584 -22.5584 -22.5030 -22.5030 -22.4726 -22.4726 -22.2824 -22.2824 14.3774 14.3774 14.7711 14.7711 14.8479 14.8479 15.0503 15.0503 15.0990 15.0990 15.3976 15.3976 15.7160 15.7160 15.7918 15.7918 15.8548 15.8548 15.9857 15.9857 16.1167 16.1167 16.1888 16.1888 16.6958 16.6958 17.2358 17.2358 17.7625 17.7625 17.8738 17.8738 17.9540 17.9540 18.0124 18.0124 18.0838 18.0838 18.3609 18.3609 18.4878 18.4878 18.6582 18.6582 18.8371 18.8371 19.2441 19.2441 19.5731 19.5731 19.6381 19.6381 19.7352 19.7352 19.9584 19.9584 20.2508 20.2508 20.2741 20.2741 20.3745 20.3745 20.5115 20.5115 20.6715 20.6715 20.7252 20.7252 21.0002 21.0002 21.1136 21.1136 21.1254 21.1254 21.1807 21.1807 21.2665 21.2665 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 0.9998 0.9998 0.8381 0.8381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8237 PWs) bands (ev): -59.2569 -59.2569 -59.2569 -59.2569 -51.5778 -51.5778 -51.5652 -51.5652 -51.5652 -51.5652 -51.5155 -51.5155 -51.5155 -51.5155 -51.5093 -51.5093 -29.8482 -29.8482 -29.8481 -29.8481 -25.9533 -25.9533 -25.9531 -25.9531 -25.9520 -25.9520 -25.9519 -25.9519 -23.6533 -23.6533 -23.6451 -23.6451 -23.6429 -23.6429 -23.5949 -23.5949 -23.5718 -23.5718 -23.5578 -23.5578 -22.7594 -22.7594 -22.7108 -22.7108 -22.6979 -22.6979 -22.6916 -22.6916 -22.6885 -22.6885 -22.6283 -22.6283 -22.6185 -22.6185 -22.5801 -22.5801 -22.5784 -22.5784 -22.5234 -22.5234 -22.4803 -22.4803 -22.4638 -22.4638 14.7811 14.7811 14.8718 14.8718 14.9053 14.9053 14.9697 14.9697 15.0670 15.0670 15.1525 15.1525 15.7904 15.7904 15.8234 15.8234 15.8514 15.8514 15.9144 15.9144 15.9947 15.9947 16.0672 16.0672 17.4183 17.4183 17.6425 17.6425 17.6482 17.6482 17.8754 17.8754 17.8898 17.8898 18.1263 18.1263 18.1512 18.1512 18.4177 18.4177 18.4306 18.4306 18.6897 18.6897 18.8670 18.8670 18.8820 18.8820 19.5498 19.5498 19.6267 19.6267 20.0424 20.0424 20.2846 20.2846 20.3738 20.3738 20.3919 20.3919 20.6041 20.6041 20.6254 20.6254 20.6576 20.6576 20.7738 20.7738 20.7897 20.7897 20.9884 20.9884 21.0730 21.0730 21.0944 21.0944 21.1441 21.1441 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 0.9999 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 0.0000 0.0000 the Fermi energy is 19.7576 ev ! total energy = -1480.66766613 Ry Harris-Foulkes estimate = -1480.66766613 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -452.33828338 Ry hartree contribution = 294.21909230 Ry xc contribution = -177.96049182 Ry ewald contribution = -1144.58702093 Ry smearing contrib. (-TS) = -0.00096230 Ry convergence has been achieved in 13 iterations Writing output data file Cr3Rh.save init_run : 2.11s CPU 2.29s WALL ( 1 calls) electrons : 85.29s CPU 86.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.72s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 75.62s CPU 76.66s WALL ( 13 calls) sum_band : 8.30s CPU 8.38s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.05s CPU 0.06s WALL ( 14 calls) newd : 1.28s CPU 1.30s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 270 calls) cegterg : 73.05s CPU 73.76s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.36s WALL ( 130 calls) addusdens : 0.37s CPU 0.38s WALL ( 13 calls) Called by *egterg: h_psi : 38.86s CPU 39.26s WALL ( 666 calls) s_psi : 2.58s CPU 2.64s WALL ( 666 calls) g_psi : 0.10s CPU 0.09s WALL ( 526 calls) cdiaghg : 22.96s CPU 23.23s WALL ( 656 calls) cegterg:over : 3.43s CPU 3.45s WALL ( 526 calls) cegterg:upda : 3.12s CPU 3.11s WALL ( 526 calls) cegterg:last : 1.00s CPU 1.02s WALL ( 130 calls) cdiaghg:chol : 1.46s CPU 1.49s WALL ( 656 calls) cdiaghg:inve : 1.11s CPU 1.14s WALL ( 656 calls) cdiaghg:para : 2.00s CPU 2.05s WALL ( 1312 calls) Called by h_psi: h_psi:vloc : 31.30s CPU 31.65s WALL ( 666 calls) h_psi:vnl : 7.41s CPU 7.45s WALL ( 666 calls) add_vuspsi : 4.05s CPU 4.04s WALL ( 666 calls) General routines calbec : 4.59s CPU 4.65s WALL ( 796 calls) fft : 0.14s CPU 0.13s WALL ( 418 calls) ffts : 0.04s CPU 0.03s WALL ( 108 calls) fftw : 35.39s CPU 35.69s WALL ( 237076 calls) interpolate : 0.07s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 12.12s CPU 11.90s WALL ( 237602 calls) PWSCF : 1m30.53s CPU 1m34.01s WALL This run was terminated on: 17:25:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=