Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:33:25 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 58 42 12 2040 1245 185 Max 59 43 14 2045 1261 190 Sum 2121 1533 437 73525 45025 6763 bravais-lattice index = 14 lattice parameter (alat) = 10.0023 a.u. unit-cell volume = 1000.6961 (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)= 10.002320 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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) In 13.00 114.81800 In( 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: 73525 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 45025 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 318, 124) NL pseudopotentials 0.66 Mb ( 159, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2043) G-vector shells 0.00 Mb ( 445) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 318, 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 103.98618, renormalised to 104.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 43.8 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 = 2.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -988.55672702 Ry Harris-Foulkes estimate = -988.76670525 Ry estimated scf accuracy < 0.30749620 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.9 secs total energy = -988.62119027 Ry Harris-Foulkes estimate = -988.68663165 Ry estimated scf accuracy < 0.10068755 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-05, avg # of iterations = 3.0 total cpu time spent up to now is 19.0 secs total energy = -988.65084798 Ry Harris-Foulkes estimate = -988.65433455 Ry estimated scf accuracy < 0.00638326 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.14E-06, avg # of iterations = 9.4 total cpu time spent up to now is 25.9 secs total energy = -988.65245580 Ry Harris-Foulkes estimate = -988.65249102 Ry estimated scf accuracy < 0.00017448 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 5.8 total cpu time spent up to now is 30.8 secs total energy = -988.65249987 Ry Harris-Foulkes estimate = -988.65250306 Ry estimated scf accuracy < 0.00000827 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 3.8 total cpu time spent up to now is 35.6 secs total energy = -988.65250257 Ry Harris-Foulkes estimate = -988.65250265 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 4.6 total cpu time spent up to now is 41.6 secs total energy = -988.65250268 Ry Harris-Foulkes estimate = -988.65250268 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.6 total cpu time spent up to now is 45.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5575 PWs) bands (ev): -37.6034 -37.6034 -37.5331 -37.5331 -37.5331 -37.5331 -37.3128 -37.3128 -37.3128 -37.3128 -37.3128 -37.3128 -15.3489 -15.3489 -15.3489 -15.3489 -15.2999 -15.2999 -14.9738 -14.9738 -14.9738 -14.9738 -14.7317 -14.7317 -13.3870 -13.3870 -13.3870 -13.3870 -13.3627 -13.3627 -13.2073 -13.2073 -12.9191 -12.9191 -12.9191 -12.9191 -12.8012 -12.8012 -12.8012 -12.8012 -12.7150 -12.7150 -12.3036 -12.3036 -12.3025 -12.3025 -12.3025 -12.3025 2.5112 2.5112 2.5112 2.5112 2.5258 2.5258 2.5258 2.5258 3.3402 3.3402 3.3402 3.3402 3.3563 3.3563 3.3563 3.3563 3.3677 3.3677 3.3988 3.3988 8.9103 8.9103 10.9309 10.9309 13.7002 13.7002 13.7830 13.7830 13.7830 13.7830 14.2091 14.2091 14.2550 14.2550 14.2550 14.2550 14.3489 14.3489 14.3489 14.3489 14.6945 14.6945 15.4100 15.4100 15.4211 15.4211 15.4211 15.4211 15.6170 15.6170 16.5661 16.5661 16.5690 16.5690 16.5690 16.5690 16.9267 16.9267 16.9267 16.9267 19.3179 19.3179 19.3773 19.3773 19.3773 19.3773 20.3725 20.3725 20.3725 20.3725 20.7416 20.7416 20.7417 20.7417 20.7754 20.7756 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 0.9864 0.9864 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 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 ( 5622 PWs) bands (ev): -37.5929 -37.5929 -37.5379 -37.5379 -37.5166 -37.5166 -37.3366 -37.3366 -37.3133 -37.3133 -37.3133 -37.3133 -15.3465 -15.3465 -15.3270 -15.3270 -15.2565 -15.2565 -14.9834 -14.9834 -14.9569 -14.9569 -14.7547 -14.7547 -13.3843 -13.3843 -13.3753 -13.3753 -13.3229 -13.3229 -13.1772 -13.1772 -12.9611 -12.9611 -12.9022 -12.9022 -12.7970 -12.7970 -12.7924 -12.7924 -12.7270 -12.7270 -12.4424 -12.4424 -12.3050 -12.3050 -12.3033 -12.3033 2.5079 2.5079 2.5122 2.5122 2.5216 2.5216 2.5248 2.5248 3.3364 3.3364 3.3429 3.3429 3.3512 3.3512 3.3558 3.3558 3.3668 3.3668 3.3926 3.3926 9.1654 9.1654 10.8141 10.8141 13.6014 13.6014 13.8091 13.8091 13.8634 13.8634 13.8976 13.8976 14.3204 14.3204 14.3656 14.3656 14.4611 14.4611 14.8763 14.8763 14.9738 14.9738 15.1549 15.1549 15.3361 15.3361 15.3440 15.3440 15.7421 15.7421 16.5336 16.5336 16.6907 16.6907 16.6956 16.6956 17.0226 17.0226 17.0301 17.0301 19.1083 19.1083 19.2513 19.2513 19.2697 19.2697 19.9743 19.9744 20.0705 20.0705 20.4276 20.4276 20.4930 20.4930 20.5054 20.5055 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 0.0592 0.0592 0.0349 0.0349 0.0000 0.0000 0.0000 0.0000 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 ( 5606 PWs) bands (ev): -37.5713 -37.5713 -37.5516 -37.5516 -37.4663 -37.4663 -37.3961 -37.3961 -37.3134 -37.3134 -37.3134 -37.3134 -15.3398 -15.3398 -15.3307 -15.3307 -15.1196 -15.1196 -15.0223 -15.0223 -14.9040 -14.9040 -14.8209 -14.8209 -13.3787 -13.3787 -13.3747 -13.3747 -13.1757 -13.1757 -13.0692 -13.0692 -13.0511 -13.0511 -12.8573 -12.8573 -12.8351 -12.8351 -12.7711 -12.7711 -12.7523 -12.7523 -12.7481 -12.7481 -12.3067 -12.3067 -12.3054 -12.3054 2.5032 2.5032 2.5061 2.5061 2.5223 2.5223 2.5244 2.5244 3.3304 3.3304 3.3352 3.3352 3.3530 3.3530 3.3559 3.3559 3.3708 3.3708 3.3805 3.3805 9.8169 9.8169 10.4753 10.4753 13.0375 13.0375 13.1370 13.1370 14.0612 14.0612 14.1156 14.1156 14.3955 14.3955 14.4635 14.4635 15.0242 15.0242 15.0285 15.0285 15.5195 15.5195 15.6836 15.6836 15.6893 15.6893 16.0531 16.0531 16.1667 16.1667 16.3709 16.3709 16.4177 16.4177 16.4247 16.4247 16.8110 16.8110 16.9516 16.9516 18.3569 18.3569 19.1811 19.1811 19.2010 19.2010 19.3115 19.3115 19.6433 19.6433 19.7098 19.7098 20.0717 20.0717 20.0842 20.0842 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 0.9204 0.9204 0.0000 0.0000 0.0000 0.0000 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 ( 5611 PWs) bands (ev): -37.5818 -37.5818 -37.5306 -37.5306 -37.5125 -37.5125 -37.3387 -37.3387 -37.3346 -37.3346 -37.3133 -37.3133 -15.3374 -15.3374 -15.2764 -15.2764 -15.2470 -15.2470 -14.9803 -14.9803 -14.9552 -14.9552 -14.7761 -14.7761 -13.3859 -13.3859 -13.3291 -13.3291 -13.3102 -13.3102 -13.1533 -13.1533 -12.9654 -12.9654 -12.9181 -12.9181 -12.7979 -12.7979 -12.7874 -12.7874 -12.7329 -12.7329 -12.4511 -12.4511 -12.4368 -12.4368 -12.3043 -12.3043 2.5074 2.5074 2.5116 2.5116 2.5185 2.5185 2.5225 2.5225 3.3354 3.3354 3.3428 3.3428 3.3492 3.3492 3.3535 3.3535 3.3657 3.3657 3.3867 3.3867 9.4083 9.4083 10.7771 10.7771 13.4453 13.4453 13.6704 13.6704 13.9265 13.9265 13.9953 13.9953 14.2869 14.2869 14.5727 14.5727 14.6583 14.6583 15.0432 15.0432 15.1479 15.1479 15.1842 15.1842 15.2373 15.2373 15.3784 15.3784 15.8410 15.8410 16.6030 16.6030 16.7000 16.7000 16.7143 16.7143 16.9963 16.9963 17.1808 17.1808 18.7740 18.7740 18.9878 18.9878 19.2906 19.2906 19.5385 19.5385 20.0305 20.0305 20.1954 20.1954 20.2362 20.2362 20.3799 20.3800 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 0.3016 0.3016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5607 PWs) bands (ev): -37.5633 -37.5633 -37.5361 -37.5361 -37.4670 -37.4670 -37.3969 -37.3969 -37.3365 -37.3365 -37.3134 -37.3134 -15.3361 -15.3361 -15.2641 -15.2641 -15.1166 -15.1166 -15.0153 -15.0153 -14.9138 -14.9138 -14.8381 -14.8381 -13.3863 -13.3863 -13.3134 -13.3134 -13.1599 -13.1599 -13.0656 -13.0656 -13.0351 -13.0351 -12.8896 -12.8896 -12.8331 -12.8331 -12.7939 -12.7939 -12.7478 -12.7478 -12.7324 -12.7324 -12.4455 -12.4455 -12.3055 -12.3055 2.5027 2.5027 2.5052 2.5052 2.5187 2.5187 2.5224 2.5224 3.3274 3.3274 3.3390 3.3390 3.3483 3.3483 3.3541 3.3541 3.3681 3.3681 3.3766 3.3766 10.0164 10.0164 10.5780 10.5780 13.0089 13.0089 13.1044 13.1044 13.9782 13.9782 14.2563 14.2563 14.4816 14.4816 14.6231 14.6231 15.0180 15.0180 15.3409 15.3409 15.4010 15.4010 15.5047 15.5047 15.6228 15.6228 15.9598 15.9598 16.2396 16.2396 16.5457 16.5457 16.5736 16.5736 16.6052 16.6052 16.9137 16.9137 17.1675 17.1675 18.2159 18.2159 18.6692 18.6692 19.0108 19.0108 19.0466 19.0466 19.1686 19.1686 19.4898 19.4898 19.9264 19.9264 20.1079 20.1080 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5618 PWs) bands (ev): -37.5577 -37.5577 -37.4902 -37.4902 -37.4602 -37.4602 -37.4053 -37.4053 -37.3888 -37.3888 -37.3133 -37.3133 -15.3367 -15.3367 -15.1332 -15.1332 -15.0933 -15.0933 -15.0113 -15.0113 -14.9368 -14.9368 -14.8828 -14.8828 -13.3877 -13.3877 -13.1488 -13.1488 -13.1186 -13.1186 -13.0440 -13.0440 -13.0124 -13.0124 -12.9346 -12.9346 -12.8405 -12.8405 -12.8382 -12.8382 -12.7917 -12.7917 -12.7226 -12.7226 -12.6988 -12.6988 -12.3072 -12.3072 2.4991 2.4991 2.5003 2.5003 2.5163 2.5163 2.5219 2.5219 3.3202 3.3202 3.3419 3.3419 3.3454 3.3454 3.3464 3.3464 3.3684 3.3684 3.3713 3.3713 10.4733 10.4733 10.7188 10.7188 12.6979 12.6979 12.8464 12.8464 14.2961 14.2961 14.6054 14.6054 14.6534 14.6534 14.9222 14.9222 15.0349 15.0349 15.2174 15.2174 15.2289 15.2289 15.3542 15.3542 15.6780 15.6780 15.9436 15.9436 16.7482 16.7482 16.8941 16.8941 16.9330 16.9330 17.1560 17.1560 17.1712 17.1712 17.3743 17.3743 17.8669 17.8669 18.0259 18.0259 18.2201 18.2201 18.4615 18.4615 18.7731 18.7731 18.9213 18.9213 19.5185 19.5185 19.5923 19.5924 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 0.9987 0.9987 0.9784 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5617 PWs) bands (ev): -37.5686 -37.5686 -37.5168 -37.5168 -37.5168 -37.5168 -37.3386 -37.3386 -37.3386 -37.3386 -37.3335 -37.3335 -15.2752 -15.2752 -15.2736 -15.2736 -15.2418 -15.2418 -14.9715 -14.9715 -14.9611 -14.9611 -14.7963 -14.7963 -13.3627 -13.3627 -13.3026 -13.3026 -13.3014 -13.3014 -13.1329 -13.1329 -12.9610 -12.9610 -12.9327 -12.9327 -12.8159 -12.8159 -12.7704 -12.7704 -12.7413 -12.7413 -12.4723 -12.4723 -12.4382 -12.4382 -12.4233 -12.4233 2.5084 2.5084 2.5106 2.5106 2.5158 2.5158 2.5184 2.5184 3.3378 3.3378 3.3391 3.3391 3.3489 3.3489 3.3510 3.3510 3.3628 3.3628 3.3810 3.3810 9.6395 9.6395 10.7824 10.7824 13.5366 13.5366 13.6649 13.6649 13.6987 13.6987 14.1560 14.1560 14.2210 14.2210 14.7358 14.7358 14.7456 14.7456 14.9408 14.9408 15.3042 15.3042 15.3199 15.3199 15.4302 15.4302 15.4452 15.4452 15.9194 15.9194 16.7041 16.7041 16.7215 16.7215 16.7340 16.7340 17.0075 17.0075 17.0408 17.0408 18.5093 18.5093 18.5365 18.5365 19.4731 19.4731 19.5549 19.5549 19.5868 19.5868 20.0925 20.0925 20.1648 20.1648 20.2335 20.2608 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 0.1596 0.1596 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 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 ( 5634 PWs) bands (ev): -37.5465 -37.5465 -37.5289 -37.5289 -37.4683 -37.4683 -37.3975 -37.3975 -37.3376 -37.3376 -37.3364 -37.3364 -15.2697 -15.2697 -15.2594 -15.2594 -15.1141 -15.1141 -15.0090 -15.0090 -14.9238 -14.9238 -14.8544 -14.8544 -13.3554 -13.3554 -13.2914 -13.2914 -13.1463 -13.1463 -13.0604 -13.0604 -13.0216 -13.0216 -12.9004 -12.9004 -12.8478 -12.8478 -12.7922 -12.7922 -12.7505 -12.7505 -12.7357 -12.7357 -12.4652 -12.4652 -12.4243 -12.4243 2.5031 2.5031 2.5055 2.5055 2.5148 2.5148 2.5184 2.5184 3.3285 3.3285 3.3393 3.3393 3.3453 3.3453 3.3528 3.3528 3.3625 3.3625 3.3716 3.3716 10.2054 10.2054 10.6791 10.6791 13.1250 13.1250 13.1666 13.1666 13.9643 13.9643 14.1792 14.1792 14.5450 14.5450 14.7436 14.7436 15.0900 15.0900 15.2804 15.2804 15.4869 15.4869 15.5374 15.5374 15.5994 15.5994 16.1980 16.1980 16.2354 16.2354 16.3318 16.3318 16.6910 16.6910 16.7920 16.7920 17.0352 17.0352 17.1029 17.1029 17.9272 17.9272 18.1843 18.1843 18.6993 18.6993 18.9672 18.9672 19.4958 19.4958 19.6448 19.6448 19.7961 19.7961 19.8722 19.8722 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 0.0242 0.0242 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5622 PWs) bands (ev): -37.5353 -37.5353 -37.4864 -37.4864 -37.4625 -37.4625 -37.4043 -37.4043 -37.3911 -37.3911 -37.3371 -37.3371 -15.2648 -15.2648 -15.1270 -15.1270 -15.0956 -15.0956 -15.0067 -15.0067 -14.9479 -14.9479 -14.8981 -14.8981 -13.3379 -13.3379 -13.1507 -13.1507 -13.1057 -13.1057 -13.0361 -13.0361 -13.0086 -13.0086 -12.9211 -12.9211 -12.8677 -12.8677 -12.8121 -12.8121 -12.7987 -12.7987 -12.7408 -12.7408 -12.7059 -12.7059 -12.4433 -12.4433 2.5006 2.5006 2.5023 2.5023 2.5115 2.5115 2.5164 2.5164 3.3248 3.3248 3.3402 3.3402 3.3439 3.3439 3.3462 3.3462 3.3600 3.3600 3.3654 3.3654 10.6255 10.6255 10.8263 10.8263 12.9453 12.9453 13.1109 13.1109 14.1453 14.1453 14.4529 14.4529 14.5737 14.5737 15.0237 15.0237 15.1303 15.1303 15.2696 15.2696 15.3098 15.3098 15.5293 15.5293 15.7469 15.7469 16.0003 16.0003 16.7064 16.7064 16.7459 16.7459 16.8665 16.8665 17.0019 17.0019 17.1652 17.1652 17.2474 17.2474 17.5665 17.5665 17.6719 17.6719 18.2445 18.2445 18.5890 18.5890 19.0603 19.0603 19.2044 19.2044 19.4268 19.4268 19.6714 19.6714 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 0.9998 0.9998 0.2234 0.2234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5649 PWs) bands (ev): -37.4839 -37.4839 -37.4698 -37.4698 -37.4698 -37.4698 -37.4011 -37.4011 -37.4011 -37.4011 -37.3940 -37.3940 -15.1185 -15.1185 -15.1087 -15.1087 -15.0982 -15.0982 -14.9943 -14.9943 -14.9820 -14.9820 -14.9477 -14.9477 -13.2157 -13.2157 -13.1183 -13.1183 -13.0723 -13.0723 -13.0197 -13.0197 -13.0021 -13.0021 -12.8973 -12.8973 -12.8829 -12.8829 -12.8444 -12.8444 -12.7932 -12.7932 -12.7878 -12.7878 -12.7278 -12.7278 -12.7050 -12.7050 2.5026 2.5026 2.5027 2.5027 2.5070 2.5070 2.5070 2.5070 3.3333 3.3333 3.3339 3.3339 3.3422 3.3422 3.3430 3.3430 3.3500 3.3500 3.3564 3.3564 10.9342 10.9342 11.0134 11.0134 13.4100 13.4100 13.6712 13.6712 13.7000 13.7000 14.3446 14.3446 14.4046 14.4046 14.8198 14.8198 15.3607 15.3607 15.3951 15.3951 15.3982 15.3982 15.9018 15.9018 15.9303 15.9303 15.9334 15.9334 16.6451 16.6451 16.6655 16.6655 16.9892 16.9892 17.1000 17.1000 17.1369 17.1369 17.1731 17.1731 17.3575 17.3575 17.3842 17.3842 17.9951 17.9951 18.0183 18.0183 19.4219 19.4219 19.4354 19.4354 19.5056 19.5056 19.5208 19.5208 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 0.4215 0.4215 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.9849 ev ! total energy = -988.65250269 Ry Harris-Foulkes estimate = -988.65250269 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -146.55084341 Ry hartree contribution = 141.06071817 Ry xc contribution = -204.12373062 Ry ewald contribution = -779.03802641 Ry smearing contrib. (-TS) = -0.00062041 Ry convergence has been achieved in 8 iterations Writing output data file Nb3In.save init_run : 2.06s CPU 2.16s WALL ( 1 calls) electrons : 41.09s CPU 41.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.63s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.40s CPU 35.83s WALL ( 9 calls) sum_band : 4.72s CPU 4.76s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.99s CPU 1.01s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 190 calls) cegterg : 34.26s CPU 34.62s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.88s WALL ( 90 calls) addusdens : 0.45s CPU 0.46s WALL ( 9 calls) Called by *egterg: h_psi : 17.48s CPU 17.76s WALL ( 472 calls) s_psi : 2.72s CPU 2.75s WALL ( 472 calls) g_psi : 0.02s CPU 0.03s WALL ( 372 calls) cdiaghg : 11.54s CPU 11.69s WALL ( 452 calls) cegterg:over : 1.36s CPU 1.34s WALL ( 372 calls) cegterg:upda : 1.12s CPU 1.09s WALL ( 372 calls) cegterg:last : 0.38s CPU 0.39s WALL ( 90 calls) cdiaghg:chol : 0.78s CPU 0.73s WALL ( 452 calls) cdiaghg:inve : 0.52s CPU 0.54s WALL ( 452 calls) cdiaghg:para : 0.98s CPU 0.98s WALL ( 904 calls) Called by h_psi: h_psi:vloc : 13.51s CPU 13.75s WALL ( 472 calls) h_psi:vnl : 3.91s CPU 3.94s WALL ( 472 calls) add_vuspsi : 2.16s CPU 2.17s WALL ( 472 calls) General routines calbec : 2.38s CPU 2.41s WALL ( 562 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 15.08s CPU 15.35s WALL ( 143764 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.49s CPU 5.47s WALL ( 144109 calls) PWSCF : 46.19s CPU 47.63s WALL This run was terminated on: 19:34:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=