Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:26 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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 75 45 12 2947 1379 204 Max 76 46 13 2954 1400 211 Sum 2709 1641 465 106143 49941 7441 bravais-lattice index = 14 lattice parameter (alat) = 9.6754 a.u. unit-cell volume = 905.7459 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 55.0000 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)= 9.675397 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Nb 13.00 92.90640 Nb( 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: 106143 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 49941 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 354, 134) NL pseudopotentials 0.73 Mb ( 177, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2949) G-vector shells 0.00 Mb ( 566) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 354, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.11 Mb ( 272, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.99106, renormalised to 112.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.3 total cpu time spent up to now is 11.7 secs total energy = -1161.22378795 Ry Harris-Foulkes estimate = -1161.58537457 Ry estimated scf accuracy < 0.49585095 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 5.1 total cpu time spent up to now is 19.2 secs total energy = -1160.39493965 Ry Harris-Foulkes estimate = -1162.22314986 Ry estimated scf accuracy < 9.21580422 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 4.0 total cpu time spent up to now is 25.4 secs total energy = -1161.42915877 Ry Harris-Foulkes estimate = -1161.48107629 Ry estimated scf accuracy < 0.29386952 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 1.3 total cpu time spent up to now is 28.8 secs total energy = -1161.44450807 Ry Harris-Foulkes estimate = -1161.44830213 Ry estimated scf accuracy < 0.01770705 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33.5 secs total energy = -1161.44802528 Ry Harris-Foulkes estimate = -1161.44807051 Ry estimated scf accuracy < 0.00040479 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 2.4 total cpu time spent up to now is 37.5 secs total energy = -1161.44804384 Ry Harris-Foulkes estimate = -1161.44806685 Ry estimated scf accuracy < 0.00012471 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 1.5 total cpu time spent up to now is 41.0 secs total energy = -1161.44805076 Ry Harris-Foulkes estimate = -1161.44805242 Ry estimated scf accuracy < 0.00000726 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-09, avg # of iterations = 3.8 total cpu time spent up to now is 46.2 secs total energy = -1161.44805302 Ry Harris-Foulkes estimate = -1161.44805317 Ry estimated scf accuracy < 0.00000064 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 2.1 total cpu time spent up to now is 49.9 secs total energy = -1161.44805307 Ry Harris-Foulkes estimate = -1161.44805308 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 3.1 total cpu time spent up to now is 54.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6235 PWs) bands (ev): -59.3127 -59.3127 -59.3126 -59.3126 -35.4091 -35.4091 -35.3024 -35.3024 -35.3024 -35.3024 -34.9997 -34.9997 -34.9995 -34.9995 -34.9995 -34.9995 -29.8830 -29.8830 -29.8829 -29.8829 -25.9722 -25.9722 -25.9722 -25.9722 -25.9711 -25.9711 -25.9711 -25.9711 -13.2124 -13.2124 -13.2124 -13.2124 -13.1268 -13.1268 -12.7355 -12.7355 -12.7355 -12.7355 -12.3911 -12.3911 -11.1952 -11.1952 -11.1952 -11.1952 -11.1760 -11.1760 -11.0577 -11.0577 -10.6575 -10.6575 -10.6575 -10.6575 -10.5222 -10.5222 -10.5222 -10.5222 -10.4053 -10.4053 -9.8111 -9.8111 -9.8010 -9.8010 -9.8010 -9.8010 12.7840 12.7840 15.0516 15.0516 15.0516 15.0516 15.7904 15.7904 15.9296 15.9296 15.9296 15.9296 16.0429 16.0429 16.0656 16.0656 16.0995 16.0995 16.0995 16.0995 16.5292 16.5292 16.5292 16.5292 16.8507 16.8507 16.9274 16.9274 16.9274 16.9274 17.1336 17.1336 17.3178 17.3178 17.3852 17.3852 17.3852 17.3852 17.7000 17.7000 18.0200 18.0200 18.0200 18.0200 18.7589 18.7589 18.7589 18.7589 18.7719 18.7719 19.9432 19.9432 19.9432 19.9432 20.1830 20.1830 20.1830 20.1830 20.3008 20.3008 21.8799 21.8799 21.9412 21.9412 21.9412 21.9412 23.0002 23.0002 23.0002 23.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6235 PWs) bands (ev): -59.3126 -59.3126 -59.3126 -59.3126 -35.3936 -35.3936 -35.3099 -35.3099 -35.2799 -35.2799 -35.0322 -35.0322 -34.9999 -34.9999 -34.9998 -34.9998 -29.8828 -29.8828 -29.8828 -29.8828 -25.9722 -25.9722 -25.9716 -25.9716 -25.9713 -25.9713 -25.9707 -25.9707 -13.2078 -13.2078 -13.1769 -13.1769 -13.0707 -13.0707 -12.7434 -12.7434 -12.7124 -12.7124 -12.4211 -12.4211 -11.1909 -11.1909 -11.1851 -11.1851 -11.1382 -11.1382 -11.0099 -11.0099 -10.7177 -10.7177 -10.6371 -10.6371 -10.5127 -10.5127 -10.5096 -10.5096 -10.4213 -10.4213 -9.9954 -9.9954 -9.8097 -9.8097 -9.8028 -9.8028 13.1092 13.1092 14.8781 14.8781 15.3155 15.3155 15.3764 15.3764 15.6915 15.6915 15.7339 15.7339 15.9932 15.9932 16.0641 16.0641 16.2937 16.2937 16.3623 16.3623 16.3748 16.3748 16.6247 16.6247 16.7723 16.7723 16.8985 16.8985 16.9963 16.9963 17.2491 17.2491 17.4134 17.4134 17.4981 17.4981 17.5372 17.5372 17.9868 17.9868 18.2167 18.2167 18.2472 18.2472 18.3364 18.3364 18.9166 18.9166 18.9198 18.9198 19.7841 19.7841 20.1137 20.1137 20.1362 20.1362 20.1925 20.1925 20.2801 20.2801 21.9811 21.9811 22.0052 22.0052 22.2863 22.2863 22.6185 22.6185 22.6694 22.6694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6271 PWs) bands (ev): -59.3127 -59.3127 -59.3126 -59.3126 -35.3621 -35.3621 -35.3322 -35.3322 -35.2114 -35.2114 -35.1155 -35.1155 -35.0000 -35.0000 -34.9999 -34.9999 -29.8825 -29.8825 -29.8825 -29.8825 -25.9722 -25.9722 -25.9719 -25.9719 -25.9703 -25.9703 -25.9700 -25.9700 -13.1957 -13.1957 -13.1809 -13.1809 -12.8902 -12.8902 -12.7804 -12.7804 -12.6345 -12.6345 -12.5105 -12.5105 -11.1832 -11.1832 -11.1807 -11.1807 -10.9950 -10.9950 -10.8424 -10.8424 -10.8412 -10.8412 -10.5820 -10.5820 -10.5514 -10.5514 -10.4801 -10.4801 -10.4503 -10.4503 -10.4208 -10.4208 -9.8109 -9.8109 -9.8075 -9.8075 13.9563 13.9563 14.7773 14.7773 14.9143 14.9143 15.1757 15.1757 15.5224 15.5224 15.5396 15.5396 15.9643 15.9643 16.0611 16.0611 16.2331 16.2331 16.2777 16.2777 16.3070 16.3070 16.3660 16.3660 17.0711 17.0711 17.0847 17.0847 17.1727 17.1727 17.3252 17.3252 17.3776 17.3776 17.6615 17.6615 17.6633 17.6633 17.6847 17.6847 18.8046 18.8046 19.0686 19.0686 19.2205 19.2205 19.2255 19.2255 19.3321 19.3321 19.6641 19.6641 19.7913 19.7913 19.8523 19.8523 19.8936 19.8936 20.3917 20.3917 22.0762 22.0762 22.1339 22.1339 22.1585 22.1585 22.2075 22.2075 22.2642 22.2642 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6238 PWs) bands (ev): -59.3126 -59.3126 -59.3126 -59.3126 -35.3778 -35.3778 -35.3009 -35.3009 -35.2747 -35.2747 -35.0360 -35.0360 -35.0290 -35.0290 -34.9997 -34.9997 -29.8826 -29.8826 -29.8826 -29.8826 -25.9720 -25.9720 -25.9713 -25.9713 -25.9711 -25.9711 -25.9704 -25.9704 -13.1928 -13.1928 -13.1082 -13.1082 -13.0557 -13.0557 -12.7369 -12.7369 -12.7068 -12.7068 -12.4491 -12.4491 -11.1983 -11.1983 -11.1363 -11.1363 -11.1170 -11.1170 -10.9770 -10.9770 -10.7252 -10.7252 -10.6620 -10.6620 -10.5128 -10.5128 -10.5003 -10.5003 -10.4287 -10.4287 -10.0059 -10.0059 -9.9890 -9.9890 -9.8069 -9.8069 13.4201 13.4201 15.0025 15.0025 15.1157 15.1157 15.4764 15.4764 15.5134 15.5134 15.5597 15.5597 15.9685 15.9685 16.0465 16.0465 16.1747 16.1747 16.2918 16.2918 16.5309 16.5309 16.6484 16.6484 16.6966 16.6966 16.8330 16.8330 17.2277 17.2277 17.3194 17.3194 17.4057 17.4057 17.7704 17.7704 17.8878 17.8878 18.0900 18.0900 18.1486 18.1486 18.3716 18.3716 18.4232 18.4232 18.8279 18.8279 19.0583 19.0583 19.7971 19.7971 19.9877 19.9877 20.0478 20.0478 20.2767 20.2767 20.5639 20.5639 21.7829 21.7829 22.1643 22.1643 22.2052 22.2052 22.2380 22.2380 22.7494 22.7494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6236 PWs) bands (ev): -59.3126 -59.3126 -59.3126 -59.3126 -35.3501 -35.3501 -35.3112 -35.3112 -35.2131 -35.2131 -35.1163 -35.1163 -35.0322 -35.0322 -34.9997 -34.9997 -29.8823 -29.8823 -29.8823 -29.8823 -25.9720 -25.9720 -25.9716 -25.9716 -25.9701 -25.9701 -25.9698 -25.9698 -13.1893 -13.1893 -13.0865 -13.0865 -12.8850 -12.8850 -12.7689 -12.7689 -12.6451 -12.6451 -12.5325 -12.5325 -11.1976 -11.1976 -11.1121 -11.1121 -10.9687 -10.9687 -10.8414 -10.8414 -10.8206 -10.8206 -10.6284 -10.6284 -10.5483 -10.5483 -10.5027 -10.5027 -10.4389 -10.4389 -10.4087 -10.4087 -9.9996 -9.9996 -9.8090 -9.8090 14.2171 14.2171 14.9188 14.9188 15.0265 15.0265 15.2074 15.2074 15.2842 15.2842 15.5315 15.5315 15.8707 15.8707 16.0313 16.0313 16.1273 16.1273 16.2239 16.2239 16.2985 16.2985 16.5915 16.5915 16.7811 16.7811 16.9843 16.9843 17.1647 17.1647 17.4652 17.4652 17.6770 17.6770 17.8430 17.8430 17.9977 17.9977 18.0723 18.0723 18.4366 18.4366 18.8420 18.8420 19.0851 19.0851 19.3871 19.3871 19.4366 19.4366 19.7184 19.7184 19.8811 19.8811 19.9745 19.9745 20.1080 20.1080 20.7779 20.7779 21.6083 21.6083 21.7246 21.7246 21.8255 21.8255 22.1238 22.1238 22.4494 22.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9146 0.9146 0.2203 0.2203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6254 PWs) bands (ev): -59.3127 -59.3127 -59.3126 -59.3126 -35.3412 -35.3412 -35.2499 -35.2499 -35.2036 -35.2036 -35.1294 -35.1294 -35.1037 -35.1037 -34.9998 -34.9998 -29.8820 -29.8820 -29.8820 -29.8820 -25.9719 -25.9719 -25.9715 -25.9715 -25.9695 -25.9695 -25.9692 -25.9692 -13.1893 -13.1893 -12.9069 -12.9069 -12.8507 -12.8507 -12.7531 -12.7531 -12.6637 -12.6637 -12.5980 -12.5980 -11.1980 -11.1980 -10.9404 -10.9404 -10.8894 -10.8894 -10.8290 -10.8290 -10.7866 -10.7866 -10.6921 -10.6921 -10.5648 -10.5648 -10.5471 -10.5471 -10.4694 -10.4694 -10.4076 -10.4076 -10.3596 -10.3596 -9.8114 -9.8114 14.8164 14.8164 14.9613 14.9613 15.0816 15.0816 15.1474 15.1474 15.3134 15.3134 15.3618 15.3618 15.8983 15.8983 16.0465 16.0465 16.1336 16.1336 16.2674 16.2674 16.3533 16.3533 16.4098 16.4098 16.4579 16.4579 16.7672 16.7672 17.5437 17.5437 17.5627 17.5627 17.5906 17.5906 18.2032 18.2032 18.3279 18.3279 18.4537 18.4537 18.6434 18.6434 18.8075 18.8075 19.1666 19.1666 19.5079 19.5079 19.5583 19.5583 19.7439 19.7439 19.8844 19.8844 20.0037 20.0037 21.0193 21.0193 21.1631 21.1631 21.3881 21.3881 21.4549 21.4549 21.6489 21.6489 21.7739 21.7739 21.8757 21.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 6250 PWs) bands (ev): -59.3127 -59.3127 -59.3126 -59.3126 -35.3597 -35.3597 -35.2819 -35.2819 -35.2818 -35.2818 -35.0353 -35.0353 -35.0352 -35.0352 -35.0274 -35.0274 -29.8824 -29.8824 -29.8824 -29.8824 -25.9717 -25.9717 -25.9711 -25.9711 -25.9709 -25.9709 -25.9704 -25.9704 -13.1070 -13.1070 -13.1015 -13.1015 -13.0480 -13.0480 -12.7272 -12.7272 -12.7072 -12.7072 -12.4752 -12.4752 -11.1828 -11.1828 -11.1065 -11.1065 -11.0975 -11.0975 -10.9508 -10.9508 -10.7209 -10.7209 -10.6832 -10.6832 -10.5373 -10.5373 -10.4757 -10.4757 -10.4392 -10.4392 -10.0318 -10.0318 -9.9950 -9.9950 -9.9688 -9.9688 13.7162 13.7162 15.2114 15.2114 15.2276 15.2276 15.2327 15.2327 15.4109 15.4109 15.4560 15.4560 15.9529 15.9529 16.0070 16.0070 16.0486 16.0486 16.1149 16.1149 16.5379 16.5379 16.5888 16.5888 16.9252 16.9252 16.9850 16.9850 16.9957 16.9957 17.6598 17.6598 17.7624 17.7624 17.9519 17.9519 17.9726 17.9726 18.1111 18.1111 18.2075 18.2075 18.4217 18.4217 18.4594 18.4594 18.5228 18.5228 19.3738 19.3738 19.9071 19.9071 19.9652 19.9652 20.1145 20.1145 20.4225 20.4225 20.4691 20.4691 21.6402 21.6402 21.6566 21.6566 22.0754 22.0754 22.6545 22.6545 22.6720 22.6720 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 0.9661 0.9661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6230 PWs) bands (ev): -59.3126 -59.3126 -59.3126 -59.3126 -35.3272 -35.3272 -35.3007 -35.3007 -35.2150 -35.2150 -35.1173 -35.1173 -35.0334 -35.0334 -35.0314 -35.0314 -29.8821 -29.8821 -29.8821 -29.8821 -25.9716 -25.9716 -25.9713 -25.9713 -25.9700 -25.9700 -25.9697 -25.9697 -13.0954 -13.0954 -13.0785 -13.0785 -12.8807 -12.8807 -12.7597 -12.7597 -12.6551 -12.6551 -12.5526 -12.5526 -11.1725 -11.1725 -11.0833 -11.0833 -10.9454 -10.9454 -10.8375 -10.8375 -10.8046 -10.8046 -10.6428 -10.6428 -10.5726 -10.5726 -10.4941 -10.4941 -10.4464 -10.4464 -10.4100 -10.4100 -10.0248 -10.0248 -9.9732 -9.9732 14.4595 14.4595 15.0362 15.0362 15.1385 15.1385 15.1819 15.1819 15.4098 15.4098 15.5141 15.5141 15.7426 15.7426 15.8357 15.8357 16.0692 16.0692 16.1887 16.1887 16.2828 16.2828 16.3304 16.3304 16.9243 16.9243 17.2232 17.2232 17.4449 17.4449 17.5787 17.5787 17.6878 17.6878 17.9404 17.9404 18.0292 18.0292 18.3304 18.3304 18.4262 18.4262 18.5074 18.5074 19.1724 19.1724 19.3099 19.3099 19.6010 19.6010 19.8961 19.8961 19.9837 19.9837 20.1331 20.1331 20.3088 20.3088 20.6816 20.6816 21.1909 21.1909 21.3954 21.3954 22.0660 22.0660 22.1272 22.1272 22.4894 22.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6243 PWs) bands (ev): -59.3126 -59.3126 -59.3126 -59.3126 -35.3105 -35.3105 -35.2440 -35.2440 -35.2073 -35.2073 -35.1279 -35.1279 -35.1073 -35.1073 -35.0330 -35.0330 -29.8818 -29.8818 -29.8818 -29.8818 -25.9713 -25.9713 -25.9710 -25.9710 -25.9696 -25.9696 -25.9693 -25.9693 -13.0869 -13.0869 -12.8974 -12.8974 -12.8538 -12.8538 -12.7491 -12.7491 -12.6752 -12.6752 -12.6131 -12.6131 -11.1498 -11.1498 -10.9341 -10.9341 -10.8745 -10.8745 -10.8175 -10.8175 -10.7873 -10.7873 -10.6726 -10.6726 -10.5967 -10.5967 -10.5180 -10.5180 -10.4847 -10.4847 -10.4293 -10.4293 -10.3656 -10.3656 -9.9976 -9.9976 14.9785 14.9785 15.0249 15.0249 15.1646 15.1646 15.2410 15.2410 15.4307 15.4307 15.5146 15.5146 15.7913 15.7913 15.8547 15.8547 16.0018 16.0018 16.1609 16.1609 16.2055 16.2055 16.2771 16.2771 16.7767 16.7767 17.0861 17.0861 17.5239 17.5239 17.8632 17.8632 17.9006 17.9006 18.0899 18.0899 18.1891 18.1891 18.4381 18.4381 18.6581 18.6581 18.7883 18.7883 19.0540 19.0540 19.5097 19.5097 19.7791 19.7791 19.8499 19.8499 20.0994 20.0994 20.2271 20.2271 20.6200 20.6200 20.8866 20.8866 21.1298 21.1298 21.4094 21.4094 21.8826 21.8826 21.9605 21.9605 21.9850 21.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 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 = 0.4000 0.4000 0.4000 ( 6193 PWs) bands (ev): -59.3126 -59.3126 -59.3126 -59.3126 -35.2396 -35.2396 -35.2182 -35.2182 -35.2180 -35.2180 -35.1227 -35.1227 -35.1225 -35.1225 -35.1115 -35.1115 -29.8815 -29.8815 -29.8815 -29.8815 -25.9703 -25.9703 -25.9702 -25.9702 -25.9695 -25.9695 -25.9695 -25.9695 -12.8837 -12.8837 -12.8728 -12.8728 -12.8562 -12.8562 -12.7366 -12.7366 -12.7111 -12.7111 -12.6669 -12.6669 -11.0180 -11.0180 -10.8877 -10.8877 -10.8238 -10.8238 -10.8038 -10.8038 -10.7810 -10.7810 -10.6396 -10.6396 -10.6174 -10.6174 -10.5415 -10.5415 -10.5017 -10.5017 -10.4878 -10.4878 -10.3901 -10.3901 -10.3564 -10.3564 15.1425 15.1425 15.1588 15.1588 15.2955 15.2955 15.3839 15.3839 15.4305 15.4305 15.5304 15.5304 15.9289 15.9289 15.9402 15.9402 15.9451 15.9451 16.0238 16.0238 16.0331 16.0331 16.0912 16.0912 17.4734 17.4734 17.5415 17.5415 17.5424 17.5424 17.8305 17.8305 17.8604 17.8604 18.0227 18.0227 18.4224 18.4224 18.4540 18.4540 18.4774 18.4774 18.9219 18.9219 19.1246 19.1246 19.1602 19.1602 19.8277 19.8277 19.9019 19.9019 20.3897 20.3897 20.7881 20.7881 20.8323 20.8323 20.8353 20.8353 21.2454 21.2454 21.2566 21.2566 21.8481 21.8481 21.8633 21.8633 22.1491 22.1491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.4194 ev ! total energy = -1161.44805307 Ry Harris-Foulkes estimate = -1161.44805308 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -229.74228880 Ry hartree contribution = 180.53419160 Ry xc contribution = -170.95819305 Ry ewald contribution = -941.28142105 Ry smearing contrib. (-TS) = -0.00034177 Ry convergence has been achieved in 10 iterations Writing output data file Nb3Rh.save init_run : 2.38s CPU 2.47s WALL ( 1 calls) electrons : 49.68s CPU 50.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.75s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.77s CPU 42.17s WALL ( 11 calls) sum_band : 6.49s CPU 6.57s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.42s CPU 1.44s WALL ( 11 calls) mix_rho : 0.05s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 230 calls) cegterg : 40.11s CPU 40.49s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.08s WALL ( 110 calls) addusdens : 0.83s CPU 0.84s WALL ( 11 calls) Called by *egterg: h_psi : 22.42s CPU 22.67s WALL ( 418 calls) s_psi : 3.56s CPU 3.56s WALL ( 418 calls) g_psi : 0.04s CPU 0.05s WALL ( 298 calls) cdiaghg : 10.71s CPU 10.79s WALL ( 398 calls) cegterg:over : 1.70s CPU 1.69s WALL ( 298 calls) cegterg:upda : 1.32s CPU 1.29s WALL ( 298 calls) cegterg:last : 0.55s CPU 0.56s WALL ( 110 calls) cdiaghg:chol : 0.67s CPU 0.67s WALL ( 398 calls) cdiaghg:inve : 0.48s CPU 0.52s WALL ( 398 calls) cdiaghg:para : 0.89s CPU 0.92s WALL ( 796 calls) Called by h_psi: h_psi:vloc : 17.20s CPU 17.53s WALL ( 418 calls) h_psi:vnl : 5.14s CPU 5.06s WALL ( 418 calls) add_vuspsi : 2.81s CPU 2.82s WALL ( 418 calls) General routines calbec : 3.19s CPU 3.13s WALL ( 528 calls) fft : 0.11s CPU 0.12s WALL ( 335 calls) ffts : 0.03s CPU 0.02s WALL ( 88 calls) fftw : 19.23s CPU 19.60s WALL ( 180264 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 6.42s CPU 6.59s WALL ( 180687 calls) PWSCF : 55.34s CPU 56.72s WALL This run was terminated on: 20:55:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=