Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:28:57 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 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 56 40 11 1915 1169 175 Max 57 41 12 1919 1179 180 Sum 2029 1473 421 68999 42211 6403 bravais-lattice index = 14 lattice parameter (alat) = 9.7944 a.u. unit-cell volume = 939.5938 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 9.794450 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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: 68999 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 42211 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 302, 100) NL pseudopotentials 0.63 Mb ( 151, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1916) G-vector shells 0.00 Mb ( 416) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 302, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.98752, renormalised to 84.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 = 1.74E-04, avg # of iterations = 2.9 total cpu time spent up to now is 10.4 secs total energy = -718.48896382 Ry Harris-Foulkes estimate = -718.57928285 Ry estimated scf accuracy < 0.16734595 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -718.51665184 Ry Harris-Foulkes estimate = -718.51922989 Ry estimated scf accuracy < 0.00605895 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-06, avg # of iterations = 8.6 total cpu time spent up to now is 19.0 secs total energy = -718.51775268 Ry Harris-Foulkes estimate = -718.51810598 Ry estimated scf accuracy < 0.00084141 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.7 total cpu time spent up to now is 22.4 secs total energy = -718.51793861 Ry Harris-Foulkes estimate = -718.51807235 Ry estimated scf accuracy < 0.00027907 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 2.6 total cpu time spent up to now is 25.4 secs total energy = -718.51799783 Ry Harris-Foulkes estimate = -718.51799792 Ry estimated scf accuracy < 0.00000087 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 5.9 total cpu time spent up to now is 30.8 secs total energy = -718.51799988 Ry Harris-Foulkes estimate = -718.51799993 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.4 total cpu time spent up to now is 34.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5257 PWs) bands (ev): -38.7259 -38.7259 -38.6337 -38.6337 -38.6337 -38.6337 -38.3617 -38.3617 -38.3617 -38.3617 -38.3617 -38.3617 -16.5458 -16.5458 -16.5458 -16.5458 -16.4708 -16.4708 -16.0696 -16.0696 -16.0696 -16.0696 -15.7654 -15.7654 -14.5263 -14.5263 -14.5263 -14.5263 -14.5119 -14.5119 -14.3476 -14.3476 -13.9933 -13.9933 -13.9933 -13.9933 -13.8516 -13.8516 -13.8516 -13.8516 -13.7476 -13.7476 -13.2980 -13.2980 -13.2933 -13.2933 -13.2933 -13.2933 8.1684 8.1684 10.3234 10.3234 12.4471 12.4471 12.4471 12.4471 12.4497 12.4497 12.8014 12.8014 12.8014 12.8014 13.0513 13.0513 13.0513 13.0513 13.0681 13.0681 13.4129 13.4129 14.3408 14.3408 14.3408 14.3408 14.4475 14.4475 14.4687 14.4687 15.1216 15.1216 15.1554 15.1554 15.1554 15.1554 15.7253 15.7253 15.7253 15.7253 18.4512 18.4512 18.5114 18.5114 18.5114 18.5114 19.3953 19.3953 19.3953 19.3953 19.5309 19.5309 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 0.6177 0.6177 0.6177 0.6177 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 ( 5245 PWs) bands (ev): -38.7125 -38.7125 -38.6402 -38.6402 -38.6133 -38.6133 -38.3906 -38.3906 -38.3617 -38.3617 -38.3617 -38.3617 -16.5425 -16.5425 -16.5143 -16.5143 -16.4167 -16.4167 -16.0787 -16.0787 -16.0486 -16.0486 -15.7931 -15.7931 -14.5237 -14.5237 -14.5184 -14.5184 -14.4720 -14.4720 -14.3090 -14.3090 -14.0444 -14.0444 -13.9730 -13.9730 -13.8467 -13.8467 -13.8413 -13.8413 -13.7625 -13.7625 -13.4629 -13.4629 -13.2983 -13.2983 -13.2944 -13.2944 8.4407 8.4407 10.1695 10.1695 12.3251 12.3251 12.5348 12.5348 12.5637 12.5637 12.5656 12.5656 12.9882 12.9882 13.1780 13.1780 13.1824 13.1824 13.5052 13.5052 13.6932 13.6932 13.9618 13.9618 14.1511 14.1511 14.1881 14.1881 14.5637 14.5637 15.1249 15.1249 15.3774 15.3774 15.3896 15.3896 15.8358 15.8358 15.9065 15.9065 17.9128 17.9128 18.2600 18.2601 18.2790 18.2790 19.0573 19.0573 19.1194 19.1195 19.2296 19.2296 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 0.0005 0.0005 0.0000 0.0000 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 ( 5278 PWs) bands (ev): -38.6848 -38.6848 -38.6589 -38.6589 -38.5518 -38.5518 -38.4652 -38.4652 -38.3617 -38.3617 -38.3617 -38.3617 -16.5330 -16.5330 -16.5195 -16.5195 -16.2389 -16.2389 -16.1202 -16.1202 -15.9820 -15.9820 -15.8752 -15.8752 -14.5191 -14.5191 -14.5170 -14.5170 -14.3167 -14.3167 -14.1831 -14.1831 -14.1565 -14.1565 -13.9191 -13.9191 -13.9058 -13.9058 -13.8163 -13.8163 -13.8161 -13.8161 -13.7887 -13.7887 -13.2997 -13.2997 -13.2974 -13.2974 9.1384 9.1384 9.8274 9.8274 11.7595 11.7595 11.8512 11.8512 12.8246 12.8246 12.8356 12.8356 13.1537 13.1537 13.1682 13.1682 13.7213 13.7213 13.7384 13.7384 14.2521 14.2521 14.4156 14.4156 14.4257 14.4257 14.7953 14.7953 14.8900 14.8900 15.0203 15.0203 15.1550 15.1550 15.1791 15.1791 15.6989 15.6989 15.7568 15.7568 17.1011 17.1011 18.1136 18.1136 18.1396 18.1396 18.2902 18.2902 18.7164 18.7164 18.7897 18.7899 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 0.9184 0.9184 0.1375 0.1375 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 ( 5271 PWs) bands (ev): -38.6986 -38.6986 -38.6317 -38.6317 -38.6086 -38.6086 -38.3938 -38.3938 -38.3881 -38.3881 -38.3618 -38.3618 -16.5297 -16.5297 -16.4495 -16.4495 -16.4037 -16.4037 -16.0736 -16.0736 -16.0447 -16.0447 -15.8189 -15.8189 -14.5308 -14.5308 -14.4704 -14.4704 -14.4579 -14.4579 -14.2789 -14.2789 -14.0496 -14.0496 -13.9927 -13.9927 -13.8484 -13.8484 -13.8354 -13.8354 -13.7696 -13.7696 -13.4733 -13.4733 -13.4561 -13.4561 -13.2965 -13.2965 8.6999 8.6999 10.1244 10.1244 12.2213 12.2213 12.5029 12.5029 12.6250 12.6250 12.6820 12.6820 12.8375 12.8375 13.3508 13.3508 13.4136 13.4136 13.8046 13.8046 13.8831 13.8831 13.9212 13.9212 13.9814 13.9814 14.1297 14.1297 14.6547 14.6547 15.2313 15.2313 15.3865 15.3865 15.4268 15.4268 15.8455 15.8455 16.0086 16.0086 17.4842 17.4842 17.9177 17.9177 18.2451 18.2451 18.5631 18.5631 18.8855 18.8855 19.0186 19.0186 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5286 PWs) bands (ev): -38.6744 -38.6744 -38.6400 -38.6400 -38.5528 -38.5528 -38.4663 -38.4663 -38.3907 -38.3907 -38.3619 -38.3619 -16.5280 -16.5280 -16.4315 -16.4315 -16.2355 -16.2355 -16.1109 -16.1109 -15.9923 -15.9923 -15.8955 -15.8955 -14.5332 -14.5332 -14.4538 -14.4538 -14.2982 -14.2982 -14.1768 -14.1768 -14.1368 -14.1368 -13.9590 -13.9590 -13.9040 -13.9040 -13.8512 -13.8512 -13.7996 -13.7996 -13.7730 -13.7730 -13.4662 -13.4662 -13.2979 -13.2979 9.3522 9.3522 9.9392 9.9392 11.7889 11.7889 11.9219 11.9219 12.6735 12.6735 12.9607 12.9607 13.0693 13.0693 13.3606 13.3606 13.7506 13.7506 14.0805 14.0805 14.1521 14.1521 14.1928 14.1928 14.3852 14.3852 14.7482 14.7482 14.9714 14.9714 15.2537 15.2537 15.2719 15.2719 15.3147 15.3147 15.7474 15.7474 15.9372 15.9372 16.9607 16.9607 17.5398 17.5398 17.8661 17.8661 17.9503 17.9503 18.0848 18.0848 18.2648 18.2648 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 0.2416 0.2416 0.0000 0.0000 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 ( 5280 PWs) bands (ev): -38.6665 -38.6665 -38.5841 -38.5841 -38.5444 -38.5444 -38.4772 -38.4772 -38.4549 -38.4549 -38.3617 -38.3617 -16.5294 -16.5294 -16.2548 -16.2548 -16.2086 -16.2086 -16.1042 -16.1042 -16.0157 -16.0157 -15.9521 -15.9521 -14.5363 -14.5363 -14.2853 -14.2853 -14.2518 -14.2518 -14.1453 -14.1453 -14.1105 -14.1105 -14.0154 -14.0154 -13.9219 -13.9219 -13.8993 -13.8993 -13.8733 -13.8733 -13.7594 -13.7594 -13.7425 -13.7425 -13.2997 -13.2997 9.8508 9.8508 10.1134 10.1134 11.5778 11.5778 11.7146 11.7146 12.9044 12.9044 13.0712 13.0712 13.2532 13.2532 13.6649 13.6649 13.8248 13.8248 13.8835 13.8835 13.9653 13.9653 14.0814 14.0814 14.4718 14.4718 14.8064 14.8064 15.4231 15.4231 15.6828 15.6828 15.7096 15.7096 15.8432 15.8432 15.9413 15.9413 16.0716 16.0716 16.5925 16.5925 16.7554 16.7554 17.0748 17.0748 17.3036 17.3036 17.6845 17.6845 17.7905 17.7905 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 0.9736 0.9736 0.8365 0.8365 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 ( 5263 PWs) bands (ev): -38.6823 -38.6823 -38.6144 -38.6144 -38.6144 -38.6144 -38.3934 -38.3934 -38.3934 -38.3934 -38.3864 -38.3864 -16.4494 -16.4494 -16.4444 -16.4444 -16.3971 -16.3971 -16.0629 -16.0629 -16.0489 -16.0489 -15.8430 -15.8430 -14.5152 -14.5152 -14.4493 -14.4493 -14.4382 -14.4382 -14.2537 -14.2537 -14.0445 -14.0445 -14.0106 -14.0106 -13.8707 -13.8707 -13.8146 -13.8146 -13.7800 -13.7800 -13.4986 -13.4986 -13.4591 -13.4591 -13.4389 -13.4389 8.9472 8.9472 10.1319 10.1319 12.3910 12.3910 12.4467 12.4467 12.4873 12.4873 12.8039 12.8039 12.8144 12.8144 13.4330 13.4330 13.4683 13.4683 13.7341 13.7341 14.0715 14.0715 14.1136 14.1136 14.1296 14.1296 14.1647 14.1647 14.6895 14.6895 15.3463 15.3463 15.4002 15.4002 15.4208 15.4208 15.8417 15.8417 15.8565 15.8565 17.2474 17.2474 17.2700 17.2700 18.3997 18.3997 18.4417 18.4417 18.6152 18.6152 18.9790 18.9791 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 0.0003 0.0003 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 k = 0.2000 0.2000 0.4000 ( 5264 PWs) bands (ev): -38.6538 -38.6538 -38.6306 -38.6306 -38.5544 -38.5544 -38.4668 -38.4668 -38.3919 -38.3919 -38.3897 -38.3897 -16.4406 -16.4406 -16.4248 -16.4248 -16.2327 -16.2327 -16.1028 -16.1028 -16.0027 -16.0027 -15.9145 -15.9145 -14.5099 -14.5099 -14.4289 -14.4289 -14.2819 -14.2819 -14.1689 -14.1689 -14.1198 -14.1198 -13.9732 -13.9732 -13.9170 -13.9170 -13.8565 -13.8565 -13.7962 -13.7962 -13.7805 -13.7805 -13.4901 -13.4901 -13.4409 -13.4409 9.5568 9.5568 10.0518 10.0518 11.9530 11.9530 11.9893 11.9893 12.7033 12.7033 12.8499 12.8499 13.1917 13.1917 13.3905 13.3905 13.8244 13.8244 14.0240 14.0240 14.2313 14.2313 14.2691 14.2691 14.3836 14.3836 14.9074 14.9074 14.9471 14.9471 15.0313 15.0313 15.4433 15.4433 15.5114 15.5114 15.7838 15.7838 15.8291 15.8291 16.6855 16.6855 16.9028 16.9028 17.4637 17.4637 17.8136 17.8136 18.4341 18.4341 18.5831 18.5831 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 0.0214 0.0214 0.0008 0.0008 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 ( 5286 PWs) bands (ev): -38.6389 -38.6389 -38.5793 -38.5793 -38.5475 -38.5475 -38.4759 -38.4759 -38.4580 -38.4580 -38.3914 -38.3914 -16.4340 -16.4340 -16.2484 -16.2484 -16.2113 -16.2113 -16.0984 -16.0984 -16.0283 -16.0283 -15.9685 -15.9685 -14.4921 -14.4921 -14.2891 -14.2891 -14.2340 -14.2340 -14.1363 -14.1363 -14.1039 -14.1039 -14.0009 -14.0009 -13.9440 -13.9440 -13.8860 -13.8860 -13.8692 -13.8692 -13.7818 -13.7818 -13.7548 -13.7548 -13.4638 -13.4638 10.0207 10.0207 10.2346 10.2346 11.7995 11.7995 11.9880 11.9880 12.8391 12.8391 13.1065 13.1065 13.2135 13.2135 13.7312 13.7312 13.8163 13.8163 13.9048 13.9048 14.0469 14.0469 14.3017 14.3017 14.4342 14.4342 14.8308 14.8308 15.4126 15.4126 15.4343 15.4343 15.6312 15.6312 15.6426 15.6426 15.9141 15.9141 15.9820 15.9820 16.2515 16.2515 16.3250 16.3250 17.0038 17.0038 17.3481 17.3481 18.0078 18.0078 18.0851 18.0851 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 0.9994 0.9994 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 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 ( 5283 PWs) bands (ev): -38.5753 -38.5753 -38.5568 -38.5568 -38.5568 -38.5568 -38.4714 -38.4714 -38.4714 -38.4714 -38.4621 -38.4621 -16.2389 -16.2389 -16.2307 -16.2307 -16.2124 -16.2124 -16.0831 -16.0831 -16.0678 -16.0678 -16.0261 -16.0261 -14.3756 -14.3756 -14.2551 -14.2551 -14.1915 -14.1915 -14.1165 -14.1165 -14.0944 -14.0944 -13.9755 -13.9755 -13.9632 -13.9632 -13.9357 -13.9357 -13.8459 -13.8459 -13.8439 -13.8439 -13.7876 -13.7876 -13.7635 -13.7635 10.3736 10.3736 10.4578 10.4578 12.2660 12.2660 12.4543 12.4543 12.5030 12.5030 13.1511 13.1511 13.1693 13.1693 13.5665 13.5665 13.9851 13.9851 14.0066 14.0066 14.0091 14.0091 14.5574 14.5574 14.5724 14.5724 14.7022 14.7022 15.4261 15.4261 15.4372 15.4372 15.6882 15.6882 15.6919 15.6919 15.7565 15.7565 15.8562 15.8562 15.8983 15.8983 16.0067 16.0067 16.7768 16.7768 16.7783 16.7783 18.3571 18.3571 18.3865 18.3865 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 0.9611 0.9611 0.9497 0.9497 0.1407 0.1407 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 the Fermi energy is 15.7318 ev ! total energy = -718.51799991 Ry Harris-Foulkes estimate = -718.51799991 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -155.46253301 Ry hartree contribution = 117.75277675 Ry xc contribution = -116.86968912 Ry ewald contribution = -563.93799754 Ry smearing contrib. (-TS) = -0.00055698 Ry convergence has been achieved in 7 iterations Writing output data file Nb3Al.save init_run : 2.79s CPU 2.88s WALL ( 1 calls) electrons : 28.66s CPU 29.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.41s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.32s CPU 24.65s WALL ( 8 calls) sum_band : 3.47s CPU 3.54s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.88s CPU 0.91s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 170 calls) cegterg : 23.34s CPU 23.64s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.75s WALL ( 80 calls) addusdens : 0.38s CPU 0.38s WALL ( 8 calls) Called by *egterg: h_psi : 13.10s CPU 13.27s WALL ( 391 calls) s_psi : 1.96s CPU 2.00s WALL ( 391 calls) g_psi : 0.02s CPU 0.03s WALL ( 301 calls) cdiaghg : 7.06s CPU 7.16s WALL ( 371 calls) cegterg:over : 0.89s CPU 0.89s WALL ( 301 calls) cegterg:upda : 0.70s CPU 0.69s WALL ( 301 calls) cegterg:last : 0.24s CPU 0.24s WALL ( 80 calls) cdiaghg:chol : 0.44s CPU 0.44s WALL ( 371 calls) cdiaghg:inve : 0.33s CPU 0.32s WALL ( 371 calls) cdiaghg:para : 0.55s CPU 0.59s WALL ( 742 calls) Called by h_psi: h_psi:vloc : 10.12s CPU 10.31s WALL ( 391 calls) h_psi:vnl : 2.92s CPU 2.92s WALL ( 391 calls) add_vuspsi : 1.63s CPU 1.61s WALL ( 391 calls) General routines calbec : 1.72s CPU 1.75s WALL ( 471 calls) fft : 0.06s CPU 0.08s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 11.09s CPU 11.39s WALL ( 109132 calls) interpolate : 0.04s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.79s CPU 3.85s WALL ( 109438 calls) PWSCF : 34.14s CPU 35.52s WALL This run was terminated on: 19:29:33 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=