Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:40:34 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 1902 1158 175 Max 57 41 12 1907 1169 178 Sum 2025 1457 421 68507 41851 6355 bravais-lattice index = 14 lattice parameter (alat) = 9.7585 a.u. unit-cell volume = 929.2984 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 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)= 9.758545 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) Ga 13.00 69.72300 Ga( 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: 68507 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 41851 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 310, 124) NL pseudopotentials 0.64 Mb ( 155, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1904) G-vector shells 0.00 Mb ( 405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.35 Mb ( 310, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.03 Mb ( 272, 2, 124) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.98662, renormalised to 104.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 3.9 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 = 2.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.3 secs total energy = -1050.38737849 Ry Harris-Foulkes estimate = -1050.55119476 Ry estimated scf accuracy < 0.25185008 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.4 secs total energy = -1050.43200897 Ry Harris-Foulkes estimate = -1050.48637041 Ry estimated scf accuracy < 0.08399908 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18.4 secs total energy = -1050.45683886 Ry Harris-Foulkes estimate = -1050.46243530 Ry estimated scf accuracy < 0.01027391 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-06, avg # of iterations = 5.7 total cpu time spent up to now is 23.5 secs total energy = -1050.45932130 Ry Harris-Foulkes estimate = -1050.45945082 Ry estimated scf accuracy < 0.00035314 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-07, avg # of iterations = 7.8 total cpu time spent up to now is 29.3 secs total energy = -1050.45940612 Ry Harris-Foulkes estimate = -1050.45941864 Ry estimated scf accuracy < 0.00003013 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 2.8 total cpu time spent up to now is 33.1 secs total energy = -1050.45941297 Ry Harris-Foulkes estimate = -1050.45941304 Ry estimated scf accuracy < 0.00000026 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 4.3 total cpu time spent up to now is 39.0 secs total energy = -1050.45941316 Ry Harris-Foulkes estimate = -1050.45941315 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 42.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5185 PWs) bands (ev): -37.5813 -37.5813 -37.4837 -37.4837 -37.4837 -37.4837 -37.2031 -37.2031 -37.2031 -37.2031 -37.2031 -37.2031 -15.4115 -15.4115 -15.4115 -15.4115 -15.3326 -15.3326 -14.9245 -14.9245 -14.9245 -14.9245 -14.6074 -14.6074 -13.3851 -13.3851 -13.3851 -13.3851 -13.3720 -13.3720 -13.2145 -13.2145 -12.8461 -12.8461 -12.8461 -12.8461 -12.7024 -12.7024 -12.7024 -12.7024 -12.5944 -12.5944 -12.1212 -12.1212 -12.1160 -12.1160 -12.1160 -12.1160 2.5544 2.5544 2.5544 2.5544 2.5609 2.5609 2.5609 2.5609 3.0065 3.0065 3.0065 3.0065 3.0134 3.0134 3.0134 3.0134 3.0188 3.0188 3.0302 3.0302 8.5960 8.5960 10.3521 10.3521 13.4988 13.4988 13.5193 13.5193 13.5193 13.5193 14.0554 14.0554 14.0554 14.0554 14.0680 14.0680 14.0998 14.0998 14.0998 14.0998 14.4993 14.4993 15.4426 15.4426 15.4426 15.4426 15.5141 15.5141 15.5811 15.5811 16.4490 16.4490 16.4716 16.4716 16.4716 16.4716 16.9291 16.9291 16.9291 16.9291 19.6293 19.6293 19.6904 19.6904 19.6904 19.6904 19.9925 19.9925 20.7081 20.7081 20.7081 20.7081 21.0416 21.0416 21.0416 21.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7231 0.7231 0.7231 0.7231 0.0000 0.0000 0.0000 0.0000 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 ( 5197 PWs) bands (ev): -37.5674 -37.5674 -37.4911 -37.4911 -37.4635 -37.4635 -37.2328 -37.2328 -37.2028 -37.2028 -37.2028 -37.2028 -15.4080 -15.4080 -15.3785 -15.3785 -15.2768 -15.2768 -14.9333 -14.9333 -14.9027 -14.9027 -14.6360 -14.6360 -13.3822 -13.3822 -13.3776 -13.3776 -13.3322 -13.3322 -13.1739 -13.1739 -12.8996 -12.8996 -12.8254 -12.8254 -12.6968 -12.6968 -12.6915 -12.6915 -12.6097 -12.6097 -12.2922 -12.2922 -12.1215 -12.1215 -12.1172 -12.1172 2.5529 2.5529 2.5549 2.5549 2.5589 2.5589 2.5605 2.5605 3.0050 3.0050 3.0078 3.0078 3.0111 3.0111 3.0133 3.0133 3.0184 3.0184 3.0278 3.0278 8.8471 8.8471 10.2561 10.2561 13.3538 13.3538 13.6260 13.6260 13.6451 13.6451 13.7395 13.7395 14.0479 14.0479 14.2023 14.2023 14.2290 14.2290 14.6954 14.6954 14.8232 14.8232 15.0754 15.0754 15.3018 15.3018 15.3287 15.3287 15.6999 15.6999 16.4345 16.4345 16.6326 16.6326 16.6360 16.6360 17.0331 17.0331 17.0682 17.0682 19.2373 19.2373 19.5000 19.5000 19.5202 19.5202 20.2511 20.2511 20.3455 20.3455 20.4296 20.4296 20.6992 20.6993 20.7554 20.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 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 k = 0.0000 0.0000 0.4000 ( 5222 PWs) bands (ev): -37.5381 -37.5381 -37.5109 -37.5109 -37.3996 -37.3996 -37.3102 -37.3102 -37.2029 -37.2029 -37.2029 -37.2029 -15.3980 -15.3980 -15.3838 -15.3838 -15.0937 -15.0937 -14.9741 -14.9741 -14.8331 -14.8331 -14.7210 -14.7210 -13.3773 -13.3773 -13.3755 -13.3755 -13.1778 -13.1778 -13.0406 -13.0406 -13.0160 -13.0160 -12.7703 -12.7703 -12.7547 -12.7547 -12.6651 -12.6651 -12.6611 -12.6611 -12.6367 -12.6367 -12.1230 -12.1230 -12.1204 -12.1204 2.5505 2.5505 2.5518 2.5518 2.5593 2.5593 2.5602 2.5602 3.0022 3.0022 3.0043 3.0043 3.0119 3.0119 3.0132 3.0132 3.0194 3.0194 3.0230 3.0230 9.4577 9.4577 10.0006 10.0006 12.7840 12.7840 12.9881 12.9881 13.8985 13.8985 13.9253 13.9253 14.2131 14.2131 14.2470 14.2470 14.8504 14.8504 14.8677 14.8677 15.3196 15.3196 15.5956 15.5956 15.5973 15.5973 15.9936 15.9936 16.1416 16.1416 16.2885 16.2885 16.3423 16.3423 16.3522 16.3522 16.7688 16.7688 16.9591 16.9591 18.3868 18.3868 19.3865 19.3865 19.4047 19.4047 19.5757 19.5757 19.8906 19.8906 19.9650 19.9650 20.2151 20.2151 20.2336 20.2336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2240 0.2240 0.0000 0.0000 0.0000 0.0000 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 ( 5221 PWs) bands (ev): -37.5530 -37.5530 -37.4827 -37.4827 -37.4585 -37.4585 -37.2361 -37.2361 -37.2302 -37.2302 -37.2028 -37.2028 -15.3946 -15.3946 -15.3115 -15.3115 -15.2632 -15.2632 -14.9277 -14.9277 -14.8984 -14.8984 -14.6627 -14.6627 -13.3902 -13.3902 -13.3293 -13.3293 -13.3169 -13.3169 -13.1428 -13.1428 -12.9053 -12.9053 -12.8463 -12.8463 -12.6983 -12.6983 -12.6851 -12.6851 -12.6170 -12.6170 -12.3029 -12.3029 -12.2852 -12.2852 -12.1196 -12.1196 2.5526 2.5526 2.5544 2.5544 2.5575 2.5575 2.5594 2.5594 3.0045 3.0045 3.0076 3.0076 3.0102 3.0102 3.0122 3.0122 3.0175 3.0175 3.0254 3.0254 9.0828 9.0828 10.2276 10.2276 13.2541 13.2541 13.5393 13.5393 13.7348 13.7348 13.7682 13.7682 14.0390 14.0390 14.3865 14.3865 14.4376 14.4376 14.9431 14.9431 15.0053 15.0053 15.0711 15.0711 15.1610 15.1610 15.2738 15.2738 15.7972 15.7972 16.5222 16.5222 16.6425 16.6425 16.6633 16.6633 17.0300 17.0300 17.1982 17.1982 18.8231 18.8231 19.1752 19.1752 19.4987 19.4987 19.7642 19.7642 20.2957 20.2957 20.3409 20.3409 20.4106 20.4106 20.6358 20.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5218 PWs) bands (ev): -37.5274 -37.5274 -37.4914 -37.4914 -37.4009 -37.4009 -37.3111 -37.3111 -37.2328 -37.2328 -37.2027 -37.2027 -15.3926 -15.3926 -15.2925 -15.2925 -15.0900 -15.0900 -14.9643 -14.9643 -14.8434 -14.8434 -14.7419 -14.7419 -13.3924 -13.3924 -13.3115 -13.3115 -13.1576 -13.1576 -13.0350 -13.0350 -12.9956 -12.9956 -12.8121 -12.8121 -12.7525 -12.7525 -12.6999 -12.6999 -12.6455 -12.6455 -12.6198 -12.6198 -12.2956 -12.2956 -12.1211 -12.1211 2.5502 2.5502 2.5514 2.5514 2.5575 2.5575 2.5594 2.5594 3.0011 3.0011 3.0058 3.0058 3.0100 3.0100 3.0123 3.0123 3.0181 3.0181 3.0215 3.0215 9.6422 9.6422 10.0901 10.0901 12.8218 12.8218 12.9852 12.9852 13.7968 13.7968 14.0712 14.0712 14.2255 14.2255 14.4407 14.4407 14.8564 14.8564 15.2073 15.2073 15.2805 15.2805 15.3813 15.3813 15.4735 15.4735 15.8923 15.8923 16.1967 16.1967 16.4943 16.4943 16.5116 16.5116 16.5455 16.5455 16.8952 16.8952 17.1739 17.1739 18.2301 18.2301 18.7986 18.7986 19.1503 19.1503 19.1788 19.1788 19.3757 19.3757 19.5661 19.5661 20.1032 20.1032 20.3831 20.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9693 0.9693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5238 PWs) bands (ev): -37.5191 -37.5191 -37.4340 -37.4340 -37.3923 -37.3923 -37.3228 -37.3228 -37.2993 -37.2993 -37.2028 -37.2028 -15.3940 -15.3940 -15.1098 -15.1098 -15.0619 -15.0619 -14.9559 -14.9559 -14.8658 -14.8658 -14.8013 -14.8013 -13.3955 -13.3955 -13.1423 -13.1423 -13.1067 -13.1067 -13.0047 -13.0047 -12.9683 -12.9683 -12.8709 -12.8709 -12.7696 -12.7696 -12.7504 -12.7504 -12.7176 -12.7176 -12.6055 -12.6055 -12.5859 -12.5859 -12.1231 -12.1231 2.5484 2.5484 2.5492 2.5492 2.5563 2.5563 2.5591 2.5591 2.9982 2.9982 3.0071 3.0071 3.0085 3.0085 3.0090 3.0090 3.0179 3.0179 3.0195 3.0195 10.0389 10.0389 10.2185 10.2185 12.5955 12.5955 12.7935 12.7935 14.0869 14.0869 14.3443 14.3443 14.4572 14.4572 14.7269 14.7269 14.9164 14.9164 15.0360 15.0360 15.0834 15.0834 15.1814 15.1814 15.5904 15.5904 15.9674 15.9674 16.7065 16.7065 16.9047 16.9047 16.9203 16.9203 17.1382 17.1382 17.1736 17.1736 17.3228 17.3228 17.8245 17.8245 18.0447 18.0447 18.3041 18.3041 18.4627 18.4627 18.9377 18.9377 19.1057 19.1057 19.6204 19.6204 19.8134 19.8135 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 0.9400 0.9400 0.8326 0.8326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5224 PWs) bands (ev): -37.5358 -37.5358 -37.4648 -37.4648 -37.4648 -37.4648 -37.2357 -37.2357 -37.2357 -37.2357 -37.2286 -37.2286 -15.3114 -15.3114 -15.3060 -15.3060 -15.2564 -15.2564 -14.9170 -14.9170 -14.9016 -14.9016 -14.6874 -14.6874 -13.3756 -13.3756 -13.3083 -13.3083 -13.2953 -13.2953 -13.1170 -13.1170 -12.9003 -12.9003 -12.8649 -12.8649 -12.7215 -12.7215 -12.6632 -12.6632 -12.6276 -12.6276 -12.3288 -12.3288 -12.2885 -12.2885 -12.2673 -12.2673 2.5529 2.5529 2.5540 2.5540 2.5563 2.5563 2.5574 2.5574 3.0055 3.0055 3.0062 3.0062 3.0101 3.0101 3.0109 3.0109 3.0161 3.0161 3.0232 3.0232 9.3041 9.3041 10.2374 10.2374 13.3184 13.3184 13.5631 13.5631 13.5819 13.5819 13.9459 13.9459 13.9722 13.9722 14.5590 14.5590 14.5829 14.5829 14.7582 14.7582 15.1928 15.1928 15.2388 15.2388 15.3110 15.3110 15.3126 15.3126 15.8532 15.8532 16.6242 16.6242 16.6588 16.6588 16.6763 16.6763 17.0336 17.0336 17.0549 17.0549 18.5612 18.5612 18.5859 18.5859 19.7306 19.7306 19.7509 19.7509 19.7979 19.7979 20.2450 20.2450 20.3762 20.3762 20.4228 20.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 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 0.4000 ( 5212 PWs) bands (ev): -37.5060 -37.5060 -37.4818 -37.4818 -37.4025 -37.4025 -37.3118 -37.3118 -37.2340 -37.2340 -37.2319 -37.2319 -15.3019 -15.3019 -15.2855 -15.2855 -15.0871 -15.0871 -14.9557 -14.9557 -14.8538 -14.8538 -14.7614 -14.7614 -13.3701 -13.3701 -13.2858 -13.2858 -13.1398 -13.1398 -13.0277 -13.0277 -12.9784 -12.9784 -12.8265 -12.8265 -12.7673 -12.7673 -12.7038 -12.7038 -12.6428 -12.6428 -12.6271 -12.6271 -12.3202 -12.3202 -12.2695 -12.2695 2.5504 2.5504 2.5517 2.5517 2.5558 2.5558 2.5576 2.5576 3.0017 3.0017 3.0062 3.0062 3.0088 3.0088 3.0117 3.0117 3.0157 3.0157 3.0196 3.0196 9.8153 9.8153 10.1813 10.1813 12.9462 12.9462 13.0864 13.0864 13.8217 13.8217 14.0039 14.0039 14.3265 14.3265 14.5143 14.5143 14.9355 14.9355 15.1494 15.1494 15.3795 15.3795 15.3927 15.3927 15.5005 15.5005 16.1017 16.1017 16.1243 16.1243 16.2833 16.2833 16.6651 16.6651 16.7599 16.7599 17.0030 17.0030 17.0828 17.0828 17.9369 17.9369 18.2029 18.2029 18.7602 18.7602 19.1507 19.1507 19.6821 19.6821 19.8198 19.8198 19.9800 19.9800 20.0788 20.0788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5232 PWs) bands (ev): -37.4904 -37.4904 -37.4287 -37.4287 -37.3954 -37.3954 -37.3213 -37.3213 -37.3026 -37.3026 -37.2336 -37.2336 -15.2950 -15.2950 -15.1030 -15.1030 -15.0647 -15.0647 -14.9503 -14.9503 -14.8784 -14.8784 -14.8175 -14.8175 -13.3517 -13.3517 -13.1452 -13.1452 -13.0883 -13.0883 -12.9956 -12.9956 -12.9623 -12.9623 -12.8552 -12.8552 -12.7944 -12.7944 -12.7323 -12.7323 -12.7167 -12.7167 -12.6285 -12.6285 -12.5980 -12.5980 -12.2931 -12.2931 2.5491 2.5491 2.5501 2.5501 2.5541 2.5541 2.5567 2.5567 3.0001 3.0001 3.0066 3.0066 3.0078 3.0078 3.0088 3.0088 3.0144 3.0144 3.0171 3.0171 10.1771 10.1771 10.3205 10.3205 12.8406 12.8406 13.0744 13.0744 14.0084 14.0084 14.3102 14.3102 14.3669 14.3669 14.8357 14.8357 14.9176 14.9176 15.1206 15.1206 15.1385 15.1385 15.4315 15.4315 15.6028 15.6028 15.9991 15.9991 16.6588 16.6588 16.7036 16.7036 16.8319 16.8319 16.9254 16.9254 17.1592 17.1592 17.2343 17.2343 17.5162 17.5162 17.6244 17.6244 18.2832 18.2832 18.6886 18.6886 19.2423 19.2423 19.3088 19.3088 19.5827 19.5827 19.8852 19.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7736 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5223 PWs) bands (ev): -37.4246 -37.4246 -37.4052 -37.4052 -37.4051 -37.4051 -37.3167 -37.3167 -37.3167 -37.3167 -37.3066 -37.3066 -15.0930 -15.0930 -15.0847 -15.0847 -15.0659 -15.0659 -14.9352 -14.9352 -14.9178 -14.9178 -14.8751 -14.8751 -13.2347 -13.2347 -13.1098 -13.1098 -13.0437 -13.0437 -12.9760 -12.9760 -12.9529 -12.9529 -12.8283 -12.8283 -12.8136 -12.8136 -12.7830 -12.7830 -12.6944 -12.6944 -12.6916 -12.6916 -12.6309 -12.6309 -12.6051 -12.6051 2.5502 2.5502 2.5502 2.5502 2.5523 2.5523 2.5523 2.5523 3.0036 3.0036 3.0040 3.0040 3.0071 3.0071 3.0077 3.0077 3.0105 3.0105 3.0134 3.0134 10.4453 10.4453 10.4987 10.4987 13.3439 13.3439 13.5949 13.5949 13.6239 13.6239 14.2837 14.2837 14.2890 14.2890 14.7081 14.7081 15.1646 15.1646 15.1744 15.1744 15.1910 15.1910 15.7523 15.7523 15.7713 15.7713 15.8557 15.8557 16.6507 16.6507 16.6669 16.6669 16.9437 16.9437 17.0187 17.0187 17.0777 17.0777 17.1809 17.1809 17.2389 17.2389 17.2704 17.2704 18.0523 18.0523 18.0618 18.0618 19.6139 19.6139 19.6332 19.6332 19.6606 19.6606 19.7893 19.7894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4719 0.4719 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.9422 ev ! total energy = -1050.45941316 Ry Harris-Foulkes estimate = -1050.45941316 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -256.80530003 Ry hartree contribution = 203.66375064 Ry xc contribution = -198.81839300 Ry ewald contribution = -798.49889113 Ry smearing contrib. (-TS) = -0.00057965 Ry convergence has been achieved in 8 iterations Writing output data file Nb3Ga.save init_run : 1.80s CPU 1.90s WALL ( 1 calls) electrons : 38.41s CPU 38.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.59s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.87s CPU 33.26s WALL ( 9 calls) sum_band : 4.57s CPU 4.60s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.99s CPU 1.01s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 190 calls) cegterg : 31.75s CPU 32.10s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.87s WALL ( 90 calls) addusdens : 0.43s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 17.11s CPU 17.25s WALL ( 429 calls) s_psi : 2.68s CPU 2.69s WALL ( 429 calls) g_psi : 0.04s CPU 0.03s WALL ( 329 calls) cdiaghg : 9.91s CPU 10.11s WALL ( 409 calls) cegterg:over : 1.24s CPU 1.20s WALL ( 329 calls) cegterg:upda : 0.92s CPU 0.96s WALL ( 329 calls) cegterg:last : 0.36s CPU 0.36s WALL ( 90 calls) cdiaghg:chol : 0.58s CPU 0.63s WALL ( 409 calls) cdiaghg:inve : 0.46s CPU 0.47s WALL ( 409 calls) cdiaghg:para : 0.88s CPU 0.85s WALL ( 818 calls) Called by h_psi: h_psi:vloc : 13.19s CPU 13.36s WALL ( 429 calls) h_psi:vnl : 3.84s CPU 3.83s WALL ( 429 calls) add_vuspsi : 2.14s CPU 2.16s WALL ( 429 calls) General routines calbec : 2.29s CPU 2.28s WALL ( 519 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 14.77s CPU 14.91s WALL ( 143376 calls) interpolate : 0.02s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.69s CPU 4.89s WALL ( 143721 calls) PWSCF : 43.24s CPU 44.64s WALL This run was terminated on: 18:41:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=