Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:32 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 59 42 12 2051 1240 185 Max 60 43 14 2055 1263 190 Sum 2129 1533 437 73885 45025 6763 bravais-lattice index = 14 lattice parameter (alat) = 10.0099 a.u. unit-cell volume = 1002.9665 (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)= 10.009879 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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) Tl 13.00 204.38330 Tl( 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: 73885 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 0.59 Mb ( 312, 124) NL pseudopotentials 0.65 Mb ( 156, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2053) G-vector shells 0.00 Mb ( 436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 312, 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= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.98808, renormalised to 104.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 44.0 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 = 4.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.3 secs total energy = -940.96823300 Ry Harris-Foulkes estimate = -941.34991822 Ry estimated scf accuracy < 0.51200797 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 3.8 total cpu time spent up to now is 16.8 secs total energy = -941.08734377 Ry Harris-Foulkes estimate = -941.28473026 Ry estimated scf accuracy < 0.33193064 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 3.1 total cpu time spent up to now is 20.9 secs total energy = -941.17259599 Ry Harris-Foulkes estimate = -941.17524903 Ry estimated scf accuracy < 0.00541256 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 7.4 total cpu time spent up to now is 27.5 secs total energy = -941.17466518 Ry Harris-Foulkes estimate = -941.17467419 Ry estimated scf accuracy < 0.00014057 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 4.2 total cpu time spent up to now is 32.1 secs total energy = -941.17469026 Ry Harris-Foulkes estimate = -941.17469159 Ry estimated scf accuracy < 0.00000589 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 4.4 total cpu time spent up to now is 36.8 secs total energy = -941.17469186 Ry Harris-Foulkes estimate = -941.17469195 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 = 3.9 total cpu time spent up to now is 42.1 secs total energy = -941.17469193 Ry Harris-Foulkes estimate = -941.17469195 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 3.7 total cpu time spent up to now is 46.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5575 PWs) bands (ev): -36.9869 -36.9869 -36.9170 -36.9170 -36.9170 -36.9170 -36.6985 -36.6985 -36.6984 -36.6984 -36.6984 -36.6984 -14.7305 -14.7305 -14.7305 -14.7305 -14.6835 -14.6835 -14.3633 -14.3633 -14.3633 -14.3633 -14.1230 -14.1230 -12.7735 -12.7735 -12.7735 -12.7735 -12.7488 -12.7488 -12.6006 -12.6006 -12.3117 -12.3117 -12.3117 -12.3117 -12.1965 -12.1965 -12.1965 -12.1965 -12.1101 -12.1101 -11.6890 -11.6890 -11.6877 -11.6877 -11.6877 -11.6877 4.9176 4.9176 4.9176 4.9176 4.9495 4.9495 4.9495 4.9495 6.9986 6.9986 6.9986 6.9986 7.0456 7.0456 7.0496 7.0496 7.0496 7.0496 7.1451 7.1451 8.6644 8.6644 10.3269 10.3269 14.0881 14.0881 14.4452 14.4452 14.4452 14.4452 14.4878 14.4878 15.0338 15.0338 15.0338 15.0338 15.0664 15.0664 15.0664 15.0664 15.2707 15.2707 15.8200 15.8200 16.0869 16.0869 16.0869 16.0869 16.1748 16.1748 17.3404 17.3404 17.3404 17.3404 17.3960 17.3960 17.5847 17.5847 17.5847 17.5847 19.8791 19.8791 19.9409 19.9409 19.9409 19.9409 20.5030 20.5030 20.9555 20.9555 20.9555 20.9556 21.4088 21.4088 21.4088 21.4088 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 0.9892 0.9892 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 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): -36.9764 -36.9764 -36.9217 -36.9217 -36.9007 -36.9007 -36.7221 -36.7221 -36.6990 -36.6990 -36.6990 -36.6990 -14.7281 -14.7281 -14.7093 -14.7093 -14.6404 -14.6404 -14.3729 -14.3729 -14.3467 -14.3467 -14.1459 -14.1459 -12.7707 -12.7707 -12.7616 -12.7616 -12.7088 -12.7088 -12.5705 -12.5705 -12.3542 -12.3542 -12.2951 -12.2951 -12.1918 -12.1918 -12.1875 -12.1875 -12.1219 -12.1219 -11.8275 -11.8275 -11.6904 -11.6904 -11.6886 -11.6886 4.9123 4.9123 4.9195 4.9195 4.9415 4.9415 4.9469 4.9469 6.9888 6.9888 7.0064 7.0064 7.0353 7.0353 7.0426 7.0426 7.0502 7.0502 7.1267 7.1267 8.8971 8.8971 10.2500 10.2500 14.0870 14.0870 14.2038 14.2038 14.5744 14.5744 14.5815 14.5815 14.8385 14.8385 14.9912 14.9912 15.1746 15.1746 15.5617 15.5617 15.6304 15.6304 15.7334 15.7334 15.9373 15.9373 16.0221 16.0221 16.3266 16.3266 17.3077 17.3077 17.4363 17.4363 17.4474 17.4474 17.6386 17.6386 17.6829 17.6829 19.7954 19.7954 19.8700 19.8700 19.8754 19.8754 20.5727 20.5727 20.6570 20.6570 20.9438 20.9438 21.1135 21.1136 21.1716 21.1716 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 0.6366 0.6366 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 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 ( 5618 PWs) bands (ev): -36.9550 -36.9550 -36.9355 -36.9355 -36.8508 -36.8508 -36.7811 -36.7811 -36.6990 -36.6990 -36.6990 -36.6990 -14.7214 -14.7214 -14.7128 -14.7128 -14.5061 -14.5061 -14.4111 -14.4111 -14.2943 -14.2943 -14.2117 -14.2117 -12.7648 -12.7648 -12.7608 -12.7608 -12.5643 -12.5643 -12.4589 -12.4589 -12.4441 -12.4441 -12.2509 -12.2509 -12.2270 -12.2270 -12.1659 -12.1659 -12.1434 -12.1434 -12.1393 -12.1393 -11.6922 -11.6922 -11.6909 -11.6909 4.9025 4.9025 4.9078 4.9078 4.9417 4.9417 4.9452 4.9452 6.9708 6.9708 6.9851 6.9851 7.0376 7.0376 7.0441 7.0441 7.0620 7.0620 7.0909 7.0909 9.4654 9.4654 9.9936 9.9936 13.5577 13.5577 13.7361 13.7361 14.5879 14.5879 14.7363 14.7363 14.9510 14.9510 15.1442 15.1442 15.6507 15.6507 15.6579 15.6579 16.0914 16.0914 16.3281 16.3281 16.3660 16.3660 16.7053 16.7053 16.8401 16.8401 17.0876 17.0876 17.1270 17.1270 17.1520 17.1520 17.4137 17.4137 17.6389 17.6389 19.1019 19.1019 19.8279 19.8279 19.8471 19.8471 19.9596 19.9596 20.2329 20.2329 20.2959 20.2959 20.7870 20.7870 20.7941 20.7942 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 0.6307 0.6307 0.0000 0.0000 0.0000 0.0000 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 ( 5634 PWs) bands (ev): -36.9655 -36.9655 -36.9146 -36.9146 -36.8967 -36.8967 -36.7242 -36.7242 -36.7202 -36.7202 -36.6991 -36.6991 -14.7192 -14.7192 -14.6593 -14.6593 -14.6310 -14.6310 -14.3699 -14.3699 -14.3450 -14.3450 -14.1673 -14.1673 -12.7720 -12.7720 -12.7152 -12.7152 -12.6956 -12.6956 -12.5468 -12.5468 -12.3588 -12.3588 -12.3114 -12.3114 -12.1925 -12.1925 -12.1821 -12.1821 -12.1277 -12.1277 -11.8362 -11.8362 -11.8219 -11.8219 -11.6898 -11.6898 4.9111 4.9111 4.9180 4.9180 4.9351 4.9351 4.9418 4.9418 6.9861 6.9861 7.0056 7.0056 7.0275 7.0275 7.0365 7.0365 7.0477 7.0477 7.1097 7.1097 9.1155 9.1155 10.2256 10.2256 13.9349 13.9349 14.1300 14.1300 14.5311 14.5311 14.6492 14.6492 15.0242 15.0242 15.1749 15.1749 15.2427 15.2427 15.6730 15.6730 15.7610 15.7610 15.8118 15.8118 15.9123 15.9123 16.0614 16.0614 16.4463 16.4463 17.3502 17.3502 17.4158 17.4158 17.4562 17.4562 17.6286 17.6286 17.8505 17.8505 19.5207 19.5207 19.6220 19.6220 19.9222 19.9222 20.1466 20.1466 20.6409 20.6409 20.8728 20.8728 20.9730 20.9731 21.0581 21.0582 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 0.7850 0.7850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5623 PWs) bands (ev): -36.9471 -36.9471 -36.9200 -36.9200 -36.8515 -36.8515 -36.7819 -36.7819 -36.7222 -36.7222 -36.6991 -36.6991 -14.7178 -14.7178 -14.6472 -14.6472 -14.5030 -14.5030 -14.4041 -14.4041 -14.3041 -14.3041 -14.2287 -14.2287 -12.7721 -12.7721 -12.6991 -12.6991 -12.5477 -12.5477 -12.4564 -12.4564 -12.4284 -12.4284 -12.2834 -12.2834 -12.2248 -12.2248 -12.1867 -12.1867 -12.1396 -12.1396 -12.1244 -12.1244 -11.8306 -11.8306 -11.6911 -11.6911 4.9015 4.9015 4.9057 4.9057 4.9346 4.9346 4.9408 4.9408 6.9623 6.9623 6.9943 6.9943 7.0237 7.0237 7.0351 7.0351 7.0591 7.0591 7.0803 7.0803 9.6357 9.6357 10.0746 10.0746 13.5221 13.5221 13.6358 13.6358 14.5965 14.5965 14.8635 14.8635 15.1522 15.1522 15.2702 15.2702 15.6346 15.6346 15.9540 15.9540 16.0147 16.0147 16.1467 16.1467 16.2836 16.2836 16.6410 16.6410 16.9322 16.9322 17.2222 17.2222 17.2639 17.2639 17.3101 17.3101 17.5645 17.5645 17.9004 17.9004 18.9464 18.9464 19.3310 19.3310 19.6368 19.6368 19.7022 19.7022 19.8711 19.8711 20.2165 20.2165 20.6108 20.6108 20.7504 20.7506 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5632 PWs) bands (ev): -36.9413 -36.9413 -36.8744 -36.8744 -36.8446 -36.8446 -36.7904 -36.7904 -36.7740 -36.7740 -36.6992 -36.6992 -14.7182 -14.7182 -14.5196 -14.5196 -14.4795 -14.4795 -14.3997 -14.3997 -14.3263 -14.3263 -14.2736 -14.2736 -12.7731 -12.7731 -12.5347 -12.5347 -12.5033 -12.5033 -12.4379 -12.4379 -12.4054 -12.4054 -12.3286 -12.3286 -12.2333 -12.2333 -12.2280 -12.2280 -12.1777 -12.1777 -12.1163 -12.1163 -12.0887 -12.0887 -11.6928 -11.6928 4.8941 4.8941 4.8957 4.8957 4.9297 4.9297 4.9393 4.9393 6.9414 6.9414 7.0011 7.0011 7.0057 7.0057 7.0174 7.0174 7.0606 7.0606 7.0731 7.0731 9.9998 9.9998 10.1774 10.1774 13.2038 13.2038 13.3927 13.3927 14.9363 14.9363 15.2707 15.2707 15.4214 15.4214 15.4890 15.4890 15.6692 15.6692 15.8299 15.8299 15.9759 15.9759 16.0457 16.0457 16.3770 16.3770 16.5423 16.5423 17.4641 17.4641 17.5215 17.5215 17.5858 17.5858 17.8162 17.8162 17.8345 17.8345 18.1930 18.1930 18.6297 18.6297 18.7632 18.7632 18.8785 18.8785 19.1096 19.1096 19.4313 19.4313 19.5958 19.5958 20.2466 20.2466 20.2887 20.2887 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 0.9999 0.9999 0.9884 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5632 PWs) bands (ev): -36.9524 -36.9524 -36.9010 -36.9010 -36.9010 -36.9010 -36.7240 -36.7240 -36.7240 -36.7240 -36.7190 -36.7190 -14.6579 -14.6579 -14.6565 -14.6565 -14.6259 -14.6259 -14.3616 -14.3616 -14.3506 -14.3506 -14.1873 -14.1873 -12.7483 -12.7483 -12.6885 -12.6885 -12.6866 -12.6866 -12.5267 -12.5267 -12.3548 -12.3548 -12.3259 -12.3259 -12.2105 -12.2105 -12.1649 -12.1649 -12.1360 -12.1360 -11.8574 -11.8574 -11.8234 -11.8234 -11.8085 -11.8085 4.9130 4.9130 4.9162 4.9162 4.9291 4.9291 4.9333 4.9333 6.9930 6.9930 6.9966 6.9966 7.0238 7.0238 7.0329 7.0329 7.0371 7.0371 7.0927 7.0927 9.3201 9.3201 10.2324 10.2324 13.9267 13.9267 14.1443 14.1443 14.4281 14.4281 14.7258 14.7258 14.9732 14.9732 15.3641 15.3641 15.4328 15.4328 15.5061 15.5061 15.9213 15.9213 15.9285 15.9285 16.0817 16.0817 16.1312 16.1312 16.5576 16.5576 17.4379 17.4379 17.4539 17.4539 17.4645 17.4645 17.6550 17.6550 17.7286 17.7286 19.2193 19.2193 19.2647 19.2647 20.0374 20.0374 20.2432 20.2432 20.2662 20.2662 20.7216 20.7216 20.8416 20.8416 20.9632 20.9633 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 0.3448 0.3448 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 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): -36.9303 -36.9303 -36.9128 -36.9128 -36.8527 -36.8527 -36.7824 -36.7824 -36.7231 -36.7231 -36.7219 -36.7219 -14.6524 -14.6524 -14.6426 -14.6426 -14.5005 -14.5005 -14.3980 -14.3980 -14.3139 -14.3139 -14.2449 -14.2449 -12.7406 -12.7406 -12.6769 -12.6769 -12.5334 -12.5334 -12.4521 -12.4521 -12.4153 -12.4153 -12.2940 -12.2940 -12.2406 -12.2406 -12.1833 -12.1833 -12.1440 -12.1440 -12.1265 -12.1265 -11.8503 -11.8503 -11.8096 -11.8096 4.9024 4.9024 4.9063 4.9063 4.9267 4.9267 4.9327 4.9327 6.9661 6.9661 6.9941 6.9941 7.0159 7.0159 7.0347 7.0347 7.0414 7.0414 7.0654 7.0654 9.7941 9.7941 10.1554 10.1554 13.5997 13.5997 13.7270 13.7270 14.5953 14.5953 14.7973 14.7973 15.2256 15.2256 15.4131 15.4131 15.7218 15.7218 15.8933 15.8933 16.0938 16.0938 16.1810 16.1810 16.2475 16.2475 16.8917 16.8917 16.9420 16.9420 17.0389 17.0389 17.3532 17.3532 17.4714 17.4714 17.7507 17.7507 17.8520 17.8520 18.6354 18.6354 18.9073 18.9073 19.4223 19.4223 19.6702 19.6702 20.1314 20.1314 20.3069 20.3069 20.4246 20.4246 20.5188 20.5188 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5639 PWs) bands (ev): -36.9191 -36.9191 -36.8709 -36.8709 -36.8471 -36.8471 -36.7892 -36.7892 -36.7761 -36.7761 -36.7228 -36.7228 -14.6476 -14.6476 -14.5132 -14.5132 -14.4819 -14.4819 -14.3955 -14.3955 -14.3373 -14.3373 -14.2885 -14.2885 -12.7228 -12.7228 -12.5356 -12.5356 -12.4908 -12.4908 -12.4301 -12.4301 -12.4028 -12.4028 -12.3145 -12.3145 -12.2597 -12.2597 -12.2027 -12.2027 -12.1863 -12.1863 -12.1341 -12.1341 -12.0947 -12.0947 -11.8285 -11.8285 4.8967 4.8967 4.8997 4.8997 4.9196 4.9196 4.9283 4.9283 6.9546 6.9546 6.9970 6.9970 7.0034 7.0034 7.0146 7.0146 7.0417 7.0417 7.0486 7.0486 10.1234 10.1234 10.2667 10.2667 13.4720 13.4720 13.6614 13.6614 14.7921 14.7921 15.0323 15.0323 15.3075 15.3075 15.6362 15.6362 15.8256 15.8256 15.9578 15.9578 16.0117 16.0117 16.1425 16.1425 16.4912 16.4912 16.6162 16.6162 17.3704 17.3704 17.4279 17.4279 17.5472 17.5472 17.7492 17.7492 17.8438 17.8438 17.9639 17.9639 18.3439 18.3439 18.4502 18.4502 18.9842 18.9842 19.3394 19.3394 19.6958 19.6958 19.8684 19.8684 20.0937 20.0937 20.3016 20.3017 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 0.9993 0.9993 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5682 PWs) bands (ev): -36.8683 -36.8683 -36.8543 -36.8543 -36.8543 -36.8543 -36.7863 -36.7863 -36.7862 -36.7862 -36.7793 -36.7793 -14.5045 -14.5045 -14.4941 -14.4941 -14.4850 -14.4850 -14.3840 -14.3840 -14.3704 -14.3704 -14.3369 -14.3369 -12.5996 -12.5996 -12.5025 -12.5025 -12.4572 -12.4572 -12.4147 -12.4147 -12.3972 -12.3972 -12.2898 -12.2898 -12.2749 -12.2749 -12.2303 -12.2303 -12.1867 -12.1867 -12.1800 -12.1800 -12.1150 -12.1150 -12.0916 -12.0916 4.9007 4.9007 4.9009 4.9009 4.9096 4.9096 4.9096 4.9096 6.9794 6.9794 6.9815 6.9815 6.9999 6.9999 7.0073 7.0073 7.0093 7.0093 7.0215 7.0215 10.3610 10.3610 10.4156 10.4156 13.9474 13.9474 14.1471 14.1471 14.4472 14.4472 14.8788 14.8788 15.1512 15.1512 15.4688 15.4688 16.0632 16.0632 16.1020 16.1020 16.1181 16.1181 16.5390 16.5390 16.5992 16.5992 16.6267 16.6267 17.3273 17.3273 17.3419 17.3419 17.7206 17.7206 17.8082 17.8082 17.8911 17.8911 17.8973 17.8973 18.2191 18.2191 18.2243 18.2243 18.7511 18.7511 18.8200 18.8200 20.0689 20.0689 20.0886 20.0886 20.1060 20.1060 20.1101 20.1101 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.6462 ev ! total energy = -941.17469194 Ry Harris-Foulkes estimate = -941.17469195 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.58007776 Ry hartree contribution = 123.10579338 Ry xc contribution = -176.25030424 Ry ewald contribution = -778.44974019 Ry smearing contrib. (-TS) = -0.00036313 Ry convergence has been achieved in 8 iterations Writing output data file Nb3Tl.save init_run : 1.88s CPU 3.69s WALL ( 1 calls) electrons : 40.58s CPU 41.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.59s CPU 1.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.91s CPU 35.34s WALL ( 9 calls) sum_band : 4.69s CPU 4.75s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.00s CPU 1.01s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 190 calls) cegterg : 33.76s CPU 34.15s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.87s WALL ( 90 calls) addusdens : 0.46s CPU 0.46s WALL ( 9 calls) Called by *egterg: h_psi : 17.77s CPU 17.99s WALL ( 445 calls) s_psi : 2.76s CPU 2.73s WALL ( 445 calls) g_psi : 0.05s CPU 0.04s WALL ( 345 calls) cdiaghg : 10.91s CPU 11.07s WALL ( 425 calls) cegterg:over : 1.34s CPU 1.30s WALL ( 345 calls) cegterg:upda : 1.06s CPU 1.12s WALL ( 345 calls) cegterg:last : 0.39s CPU 0.39s WALL ( 90 calls) cdiaghg:chol : 0.64s CPU 0.69s WALL ( 425 calls) cdiaghg:inve : 0.44s CPU 0.51s WALL ( 425 calls) cdiaghg:para : 1.06s CPU 0.94s WALL ( 850 calls) Called by h_psi: h_psi:vloc : 13.79s CPU 13.96s WALL ( 445 calls) h_psi:vnl : 3.91s CPU 3.96s WALL ( 445 calls) add_vuspsi : 2.17s CPU 2.17s WALL ( 445 calls) General routines calbec : 2.36s CPU 2.43s WALL ( 535 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 15.25s CPU 15.55s WALL ( 145336 calls) interpolate : 0.02s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.50s CPU 5.43s WALL ( 145681 calls) PWSCF : 45.54s CPU 48.88s WALL This run was terminated on: 20:55:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=