Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:26:39 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 102 43 12 4656 1259 188 Max 103 44 13 4661 1286 192 Sum 3681 1549 437 167661 45769 6859 bravais-lattice index = 14 lattice parameter (alat) = 10.0533 a.u. unit-cell volume = 1016.0882 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 457.0000 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)= 10.053342 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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) Bi 15.00 208.98040 Bi( 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: 167661 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 332, 130) NL pseudopotentials 0.69 Mb ( 166, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 4658) G-vector shells 0.01 Mb ( 812) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.63 Mb ( 332, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.08 Mb ( 272, 2, 130) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 107.99033, renormalised to 108.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 42.7 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 = 4.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -1017.70738264 Ry Harris-Foulkes estimate = -1018.04178727 Ry estimated scf accuracy < 0.47025714 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 3.7 total cpu time spent up to now is 17.0 secs total energy = -1017.81416672 Ry Harris-Foulkes estimate = -1017.93055397 Ry estimated scf accuracy < 0.18321395 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 3.6 total cpu time spent up to now is 22.0 secs total energy = -1017.86591011 Ry Harris-Foulkes estimate = -1017.86965852 Ry estimated scf accuracy < 0.00711058 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-06, avg # of iterations = 7.9 total cpu time spent up to now is 28.9 secs total energy = -1017.86763432 Ry Harris-Foulkes estimate = -1017.86764392 Ry estimated scf accuracy < 0.00014087 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 4.9 total cpu time spent up to now is 34.3 secs total energy = -1017.86765950 Ry Harris-Foulkes estimate = -1017.86766005 Ry estimated scf accuracy < 0.00000252 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 4.3 total cpu time spent up to now is 40.4 secs total energy = -1017.86766046 Ry Harris-Foulkes estimate = -1017.86766047 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-11, avg # of iterations = 3.5 total cpu time spent up to now is 45.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -36.2162 -36.2162 -36.1490 -36.1490 -36.1490 -36.1490 -35.9399 -35.9399 -35.9399 -35.9399 -35.9399 -35.9399 -13.9623 -13.9623 -13.9623 -13.9623 -13.9216 -13.9216 -13.6215 -13.6215 -13.6215 -13.6215 -13.3877 -13.3877 -12.0229 -12.0229 -12.0229 -12.0229 -11.9954 -11.9954 -11.8640 -11.8640 -11.5805 -11.5805 -11.5805 -11.5805 -11.4738 -11.4738 -11.4738 -11.4738 -11.3851 -11.3851 -10.9492 -10.9492 -10.9492 -10.9492 -10.9486 -10.9486 -5.9929 -5.9929 -5.9929 -5.9929 -5.9831 -5.9831 -5.9831 -5.9831 -3.0474 -3.0474 -3.0474 -3.0474 -3.0381 -3.0381 -3.0381 -3.0381 -3.0215 -3.0215 -3.0129 -3.0129 6.0853 6.0853 6.9070 6.9070 13.2817 13.2817 13.4878 13.4878 14.2724 14.2724 14.2724 14.2724 14.6138 14.6138 14.6138 14.6138 15.4798 15.4798 15.4798 15.4798 15.8418 15.8418 16.0574 16.0574 16.1980 16.1980 16.1980 16.1980 16.7203 16.7203 17.5906 17.5906 17.5906 17.5906 17.6016 17.6016 18.1263 18.1263 18.1263 18.1263 18.5520 18.5520 20.4259 20.4259 20.4897 20.4897 20.4897 20.4897 21.5789 21.5789 21.5789 21.5789 21.6043 21.6043 21.7077 21.7077 21.7078 21.7078 21.8996 21.8996 21.8996 21.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5686 PWs) bands (ev): -36.2061 -36.2061 -36.1533 -36.1533 -36.1332 -36.1332 -35.9619 -35.9619 -35.9401 -35.9401 -35.9400 -35.9400 -13.9599 -13.9599 -13.9432 -13.9432 -13.8800 -13.8800 -13.6307 -13.6307 -13.6056 -13.6056 -13.4100 -13.4100 -12.0190 -12.0190 -12.0093 -12.0093 -11.9560 -11.9560 -11.8347 -11.8347 -11.6245 -11.6245 -11.5647 -11.5647 -11.4671 -11.4671 -11.4636 -11.4636 -11.3964 -11.3964 -11.0853 -11.0853 -10.9510 -10.9510 -10.9502 -10.9502 -5.9950 -5.9950 -5.9909 -5.9909 -5.9867 -5.9867 -5.9830 -5.9830 -3.0490 -3.0490 -3.0448 -3.0448 -3.0410 -3.0410 -3.0374 -3.0374 -3.0229 -3.0229 -3.0159 -3.0159 6.2237 6.2237 6.8848 6.8848 13.3003 13.3003 13.3060 13.3060 14.2366 14.2366 14.2635 14.2635 14.4088 14.4088 14.7209 14.7209 15.3744 15.3744 15.9725 15.9725 16.1402 16.1402 16.1714 16.1714 16.2108 16.2108 16.2342 16.2342 16.8356 16.8356 17.5483 17.5483 17.5634 17.5634 17.5921 17.5921 18.1140 18.1140 18.1572 18.1572 19.2343 19.2343 20.0487 20.0487 20.3420 20.3420 20.3595 20.3595 21.1249 21.1249 21.1743 21.1743 21.2999 21.2999 21.3326 21.3326 21.5277 21.5277 21.5889 21.5889 21.6126 21.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5718 PWs) bands (ev): -36.1857 -36.1857 -36.1668 -36.1668 -36.0857 -36.0857 -36.0188 -36.0188 -35.9402 -35.9402 -35.9402 -35.9402 -13.9536 -13.9536 -13.9462 -13.9462 -13.7547 -13.7547 -13.6669 -13.6669 -13.5547 -13.5547 -13.4741 -13.4741 -12.0113 -12.0113 -12.0069 -12.0069 -11.8227 -11.8227 -11.7157 -11.7157 -11.7137 -11.7137 -11.5220 -11.5220 -11.4960 -11.4960 -11.4401 -11.4401 -11.4169 -11.4169 -11.3956 -11.3956 -10.9534 -10.9534 -10.9524 -10.9524 -5.9976 -5.9976 -5.9947 -5.9947 -5.9859 -5.9859 -5.9834 -5.9834 -3.0513 -3.0513 -3.0484 -3.0484 -3.0392 -3.0392 -3.0368 -3.0368 -3.0237 -3.0237 -3.0210 -3.0210 6.5300 6.5300 6.7801 6.7801 12.9728 12.9728 13.1041 13.1041 14.0393 14.0393 14.0680 14.0680 14.7321 14.7321 14.8864 14.8864 15.9971 15.9971 16.2153 16.2153 16.3923 16.3923 16.4426 16.4426 16.4458 16.4458 17.1204 17.1204 17.2036 17.2036 17.2204 17.2204 17.2823 17.2823 17.4109 17.4109 17.5899 17.5899 17.9985 17.9985 19.2969 19.2969 20.2523 20.2523 20.2617 20.2617 20.4041 20.4041 20.4191 20.4191 20.8303 20.8303 20.8745 20.8745 20.9140 20.9140 20.9474 20.9474 21.0008 21.0008 21.8092 21.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5706 PWs) bands (ev): -36.1956 -36.1956 -36.1465 -36.1465 -36.1296 -36.1296 -35.9641 -35.9641 -35.9602 -35.9602 -35.9402 -35.9402 -13.9518 -13.9518 -13.8955 -13.8955 -13.8714 -13.8714 -13.6279 -13.6279 -13.6041 -13.6041 -13.4309 -13.4309 -12.0189 -12.0189 -11.9633 -11.9633 -11.9415 -11.9415 -11.8124 -11.8124 -11.6298 -11.6298 -11.5819 -11.5819 -11.4668 -11.4668 -11.4568 -11.4568 -11.4017 -11.4017 -11.0939 -11.0939 -11.0800 -11.0800 -10.9511 -10.9511 -5.9953 -5.9953 -5.9916 -5.9916 -5.9883 -5.9883 -5.9841 -5.9841 -3.0489 -3.0489 -3.0447 -3.0447 -3.0415 -3.0415 -3.0383 -3.0383 -3.0248 -3.0248 -3.0186 -3.0186 6.3489 6.3489 6.8810 6.8810 13.1770 13.1770 13.2437 13.2437 14.1107 14.1107 14.2375 14.2375 14.6048 14.6048 14.8000 14.8000 15.4672 15.4672 15.9159 15.9159 16.2347 16.2347 16.3039 16.3039 16.3966 16.3966 16.4647 16.4647 16.8912 16.8912 17.5107 17.5107 17.6354 17.6354 17.6495 17.6495 18.0604 18.0604 18.1811 18.1811 19.6306 19.6306 19.7274 19.7274 20.0821 20.0821 20.3159 20.3159 20.7085 20.7085 20.8324 20.8324 21.1333 21.1333 21.1871 21.1871 21.2629 21.2629 21.3459 21.3460 21.5185 21.5185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5709 PWs) bands (ev): -36.1780 -36.1780 -36.1519 -36.1519 -36.0863 -36.0863 -36.0195 -36.0195 -35.9623 -35.9623 -35.9401 -35.9401 -13.9502 -13.9502 -13.8847 -13.8847 -13.7515 -13.7515 -13.6600 -13.6600 -13.5642 -13.5642 -13.4907 -13.4907 -12.0171 -12.0171 -11.9450 -11.9450 -11.8044 -11.8044 -11.7160 -11.7160 -11.6982 -11.6982 -11.5551 -11.5551 -11.4935 -11.4935 -11.4566 -11.4566 -11.4091 -11.4091 -11.3869 -11.3869 -11.0886 -11.0886 -10.9527 -10.9527 -5.9984 -5.9984 -5.9944 -5.9944 -5.9891 -5.9891 -5.9833 -5.9833 -3.0523 -3.0523 -3.0458 -3.0458 -3.0415 -3.0415 -3.0371 -3.0371 -3.0269 -3.0269 -3.0224 -3.0224 6.6186 6.6186 6.8201 6.8201 12.8923 12.8923 13.0133 13.0133 14.0450 14.0450 14.2439 14.2439 14.7869 14.7869 15.0275 15.0275 15.8825 15.8825 16.2224 16.2224 16.4204 16.4204 16.4384 16.4384 16.6285 16.6285 16.8096 16.8096 17.3093 17.3093 17.4159 17.4159 17.5051 17.5051 17.6581 17.6581 17.8699 17.8699 18.0549 18.0549 19.1321 19.1321 19.7662 19.7662 19.8947 19.8947 20.1195 20.1195 20.1471 20.1471 20.2341 20.2341 20.8703 20.8703 20.9623 20.9623 21.0428 21.0428 21.2715 21.2715 21.3898 21.3898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5678 PWs) bands (ev): -36.1722 -36.1722 -36.1083 -36.1083 -36.0794 -36.0794 -36.0273 -36.0273 -36.0115 -36.0115 -35.9400 -35.9400 -13.9501 -13.9501 -13.7676 -13.7676 -13.7276 -13.7276 -13.6544 -13.6544 -13.5846 -13.5846 -13.5351 -13.5351 -12.0165 -12.0165 -11.7850 -11.7850 -11.7504 -11.7504 -11.7072 -11.7072 -11.6746 -11.6746 -11.5992 -11.5992 -11.5037 -11.5037 -11.4902 -11.4902 -11.4322 -11.4322 -11.3853 -11.3853 -11.3508 -11.3508 -10.9547 -10.9547 -6.0011 -6.0011 -5.9962 -5.9962 -5.9913 -5.9913 -5.9823 -5.9823 -3.0549 -3.0549 -3.0447 -3.0447 -3.0427 -3.0427 -3.0390 -3.0390 -3.0295 -3.0295 -3.0242 -3.0242 6.7904 6.7904 6.8667 6.8667 12.6068 12.6068 12.9131 12.9131 14.2536 14.2536 14.4881 14.4881 14.9775 14.9775 15.2338 15.2338 15.7548 15.7548 16.0559 16.0559 16.2251 16.2251 16.3880 16.3880 16.6495 16.6495 17.1530 17.1530 17.7182 17.7182 17.9113 17.9113 17.9583 17.9583 18.0230 18.0230 18.0732 18.0732 18.4456 18.4456 18.7606 18.7606 19.0971 19.0971 19.2709 19.2709 19.3241 19.3241 19.7732 19.7732 19.8989 19.8989 20.6315 20.6315 20.6632 20.6632 20.8168 20.8168 21.3030 21.3030 21.5209 21.5210 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 0.1758 0.1758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5689 PWs) bands (ev): -36.1830 -36.1830 -36.1335 -36.1335 -36.1334 -36.1334 -35.9638 -35.9638 -35.9638 -35.9638 -35.9592 -35.9592 -13.8936 -13.8936 -13.8931 -13.8931 -13.8666 -13.8666 -13.6205 -13.6205 -13.6089 -13.6089 -13.4504 -13.4504 -11.9942 -11.9942 -11.9360 -11.9360 -11.9316 -11.9316 -11.7937 -11.7937 -11.6257 -11.6257 -11.5976 -11.5976 -11.4842 -11.4842 -11.4388 -11.4388 -11.4094 -11.4094 -11.1149 -11.1149 -11.0808 -11.0808 -11.0673 -11.0673 -5.9943 -5.9943 -5.9937 -5.9937 -5.9878 -5.9878 -5.9870 -5.9870 -3.0473 -3.0473 -3.0462 -3.0462 -3.0408 -3.0408 -3.0397 -3.0397 -3.0272 -3.0272 -3.0213 -3.0213 6.4621 6.4621 6.8903 6.8903 13.1098 13.1098 13.2491 13.2491 14.0250 14.0250 14.1670 14.1670 14.6712 14.6712 14.9093 14.9093 15.7648 15.7648 15.7846 15.7846 16.2056 16.2056 16.5208 16.5208 16.5940 16.5940 16.6229 16.6229 16.9749 16.9749 17.4946 17.4946 17.5906 17.5906 17.7447 17.7447 18.0375 18.0375 18.0758 18.0758 19.4862 19.4862 19.5721 19.5721 20.0489 20.0489 20.5196 20.5196 20.5677 20.5677 20.6049 20.6049 20.8461 20.8461 20.9681 20.9681 21.0921 21.0921 21.1428 21.1428 21.4843 21.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5694 PWs) bands (ev): -36.1618 -36.1618 -36.1450 -36.1450 -36.0873 -36.0873 -36.0200 -36.0200 -35.9629 -35.9629 -35.9617 -35.9617 -13.8887 -13.8887 -13.8804 -13.8804 -13.7487 -13.7487 -13.6543 -13.6543 -13.5737 -13.5737 -13.5064 -13.5064 -11.9844 -11.9844 -11.9224 -11.9224 -11.7880 -11.7880 -11.7138 -11.7138 -11.6861 -11.6861 -11.5655 -11.5655 -11.5108 -11.5108 -11.4504 -11.4504 -11.4154 -11.4154 -11.3876 -11.3876 -11.1077 -11.1077 -11.0682 -11.0682 -5.9983 -5.9983 -5.9939 -5.9939 -5.9911 -5.9911 -5.9854 -5.9854 -3.0512 -3.0512 -3.0447 -3.0447 -3.0428 -3.0428 -3.0380 -3.0380 -3.0300 -3.0300 -3.0250 -3.0250 6.7001 6.7001 6.8620 6.8620 12.9316 12.9316 13.0457 13.0457 14.0140 14.0140 14.2025 14.2025 14.8203 14.8203 15.0590 15.0590 16.0398 16.0398 16.1275 16.1275 16.4103 16.4103 16.6720 16.6720 16.7273 16.7273 16.9741 16.9741 17.1364 17.1364 17.4229 17.4229 17.6810 17.6810 17.7667 17.7667 17.9325 17.9325 18.0699 18.0699 18.8999 18.8999 19.2410 19.2410 19.6248 19.6248 19.9373 19.9373 20.4443 20.4443 20.5660 20.5660 20.6644 20.6644 20.8131 20.8131 20.9177 20.9177 21.0003 21.0003 21.3984 21.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5728 PWs) bands (ev): -36.1510 -36.1510 -36.1048 -36.1048 -36.0820 -36.0820 -36.0265 -36.0265 -36.0141 -36.0141 -35.9630 -35.9630 -13.8841 -13.8841 -13.7608 -13.7608 -13.7300 -13.7300 -13.6510 -13.6510 -13.5951 -13.5951 -13.5490 -13.5490 -11.9654 -11.9654 -11.7823 -11.7823 -11.7389 -11.7389 -11.6990 -11.6990 -11.6739 -11.6739 -11.5850 -11.5850 -11.5278 -11.5278 -11.4691 -11.4691 -11.4432 -11.4432 -11.4022 -11.4022 -11.3539 -11.3539 -11.0867 -11.0867 -5.9997 -5.9997 -5.9956 -5.9956 -5.9932 -5.9932 -5.9859 -5.9859 -3.0522 -3.0522 -3.0447 -3.0447 -3.0428 -3.0428 -3.0398 -3.0398 -3.0334 -3.0334 -3.0280 -3.0280 6.8552 6.8552 6.9163 6.9163 12.8167 12.8167 13.0519 13.0519 14.1486 14.1486 14.2900 14.2900 14.8866 14.8866 15.0687 15.0687 16.0555 16.0555 16.1895 16.1895 16.4353 16.4353 16.5934 16.5934 16.7204 16.7204 17.1825 17.1825 17.6743 17.6743 17.7389 17.7389 17.8820 17.8820 17.9742 17.9742 17.9923 17.9923 18.3667 18.3667 18.5751 18.5751 18.6968 18.6968 19.1770 19.1770 19.4592 19.4592 20.0650 20.0650 20.1493 20.1493 20.3872 20.3872 20.7267 20.7267 20.8369 20.8369 21.1155 21.1155 21.3203 21.3203 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 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5719 PWs) bands (ev): -36.1020 -36.1020 -36.0887 -36.0887 -36.0886 -36.0886 -36.0234 -36.0234 -36.0234 -36.0234 -36.0168 -36.0168 -13.7516 -13.7516 -13.7400 -13.7400 -13.7343 -13.7343 -13.6414 -13.6414 -13.6256 -13.6256 -13.5941 -13.5941 -11.8412 -11.8412 -11.7463 -11.7463 -11.7043 -11.7043 -11.6864 -11.6864 -11.6686 -11.6686 -11.5591 -11.5591 -11.5435 -11.5435 -11.4843 -11.4843 -11.4581 -11.4581 -11.4464 -11.4464 -11.3699 -11.3699 -11.3469 -11.3469 -5.9974 -5.9974 -5.9973 -5.9973 -5.9928 -5.9928 -5.9925 -5.9925 -3.0471 -3.0471 -3.0470 -3.0470 -3.0426 -3.0426 -3.0423 -3.0423 -3.0374 -3.0374 -3.0336 -3.0336 6.9711 6.9711 6.9940 6.9940 13.1562 13.1562 13.2416 13.2416 14.0040 14.0040 14.1972 14.1972 14.6773 14.6773 14.8140 14.8140 16.4334 16.4334 16.4508 16.4508 16.4782 16.4782 16.8760 16.8760 16.9489 16.9489 17.0513 17.0513 17.8101 17.8101 17.8402 17.8402 17.9922 17.9922 18.0315 18.0315 18.1032 18.1032 18.1181 18.1181 18.4029 18.4029 18.4274 18.4274 18.7872 18.7872 18.8878 18.8878 20.2932 20.2932 20.5101 20.5101 20.5257 20.5257 20.7173 20.7173 20.7920 20.7920 20.9995 20.9996 21.0629 21.0629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8309 0.8309 0.4475 0.4475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.4246 ev ! total energy = -1017.86766048 Ry Harris-Foulkes estimate = -1017.86766048 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -143.44171889 Ry hartree contribution = 139.82376620 Ry xc contribution = -176.65580138 Ry ewald contribution = -837.59364256 Ry smearing contrib. (-TS) = -0.00026386 Ry convergence has been achieved in 7 iterations Writing output data file Nb3Bi.save init_run : 2.20s CPU 2.36s WALL ( 1 calls) electrons : 39.40s CPU 41.05s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.62s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 33.55s CPU 33.88s WALL ( 8 calls) sum_band : 4.66s CPU 5.33s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.06s CPU 0.05s WALL ( 8 calls) newd : 1.21s CPU 1.90s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.07s WALL ( 170 calls) cegterg : 32.03s CPU 32.31s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.77s WALL ( 80 calls) addusdens : 0.64s CPU 1.27s WALL ( 8 calls) Called by *egterg: h_psi : 16.61s CPU 16.75s WALL ( 409 calls) s_psi : 2.59s CPU 2.55s WALL ( 409 calls) g_psi : 0.04s CPU 0.03s WALL ( 319 calls) cdiaghg : 10.76s CPU 10.79s WALL ( 389 calls) cegterg:over : 1.27s CPU 1.27s WALL ( 319 calls) cegterg:upda : 1.02s CPU 1.07s WALL ( 319 calls) cegterg:last : 0.41s CPU 0.38s WALL ( 80 calls) cdiaghg:chol : 0.68s CPU 0.68s WALL ( 389 calls) cdiaghg:inve : 0.43s CPU 0.49s WALL ( 389 calls) cdiaghg:para : 0.88s CPU 0.92s WALL ( 778 calls) Called by h_psi: h_psi:vloc : 12.79s CPU 13.01s WALL ( 409 calls) h_psi:vnl : 3.78s CPU 3.68s WALL ( 409 calls) add_vuspsi : 2.03s CPU 2.02s WALL ( 409 calls) General routines calbec : 2.36s CPU 2.26s WALL ( 489 calls) fft : 0.12s CPU 0.13s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 14.00s CPU 14.21s WALL ( 134544 calls) interpolate : 0.04s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 4.86s CPU 4.92s WALL ( 134850 calls) PWSCF : 44.78s CPU 47.58s WALL This run was terminated on: 14:27:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=