Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:26 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 Sn.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 11 2012 1224 182 Max 59 43 13 2015 1244 188 Sum 2093 1513 429 72455 44395 6667 bravais-lattice index = 14 lattice parameter (alat) = 9.9702 a.u. unit-cell volume = 991.0849 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 265.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.970194 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ta 13.00 180.94790 Ta( 1.00) Sn 14.00 118.71000 Sn( 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: 72455 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 44395 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 314, 128) NL pseudopotentials 0.65 Mb ( 157, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2014) G-vector shells 0.00 Mb ( 438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 314, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.06 Mb ( 272, 2, 128) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 105.99285, renormalised to 106.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 43.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 5.0 total cpu time spent up to now is 11.9 secs total energy = -1169.42446041 Ry Harris-Foulkes estimate = -1169.59190025 Ry estimated scf accuracy < 0.29296651 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.0 secs total energy = -1169.47361055 Ry Harris-Foulkes estimate = -1169.48682574 Ry estimated scf accuracy < 0.02084288 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 5.2 total cpu time spent up to now is 21.5 secs total energy = -1169.47929630 Ry Harris-Foulkes estimate = -1169.48209261 Ry estimated scf accuracy < 0.00471366 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-06, avg # of iterations = 5.1 total cpu time spent up to now is 26.7 secs total energy = -1169.48057429 Ry Harris-Foulkes estimate = -1169.48065091 Ry estimated scf accuracy < 0.00024513 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 3.4 total cpu time spent up to now is 30.8 secs total energy = -1169.48062457 Ry Harris-Foulkes estimate = -1169.48062447 Ry estimated scf accuracy < 0.00000174 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 5.3 total cpu time spent up to now is 36.8 secs total energy = -1169.48062629 Ry Harris-Foulkes estimate = -1169.48062630 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 40.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -49.2337 -49.2337 -49.2029 -49.2029 -49.2029 -49.2029 -49.0800 -49.0800 -49.0800 -49.0800 -49.0800 -49.0800 -22.2115 -22.2115 -22.2115 -22.2115 -22.2073 -22.2073 -21.9795 -21.9795 -21.9795 -21.9795 -21.8588 -21.8588 -13.9881 -13.9881 -13.9881 -13.9881 -13.9157 -13.9157 -13.7042 -13.7042 -13.4277 -13.4277 -13.4277 -13.4277 -13.2939 -13.2939 -13.2939 -13.2939 -13.2044 -13.2044 -12.7883 -12.7883 -12.7883 -12.7883 -12.7702 -12.7702 -3.4684 -3.4684 -3.4684 -3.4684 -3.4611 -3.4611 -3.4611 -3.4611 -2.4508 -2.4508 -2.4508 -2.4508 -2.4465 -2.4465 -2.4465 -2.4465 -2.4334 -2.4334 -2.4207 -2.4207 7.7786 7.7786 10.0071 10.0071 13.9658 13.9658 14.0048 14.0048 14.0048 14.0048 14.4413 14.4413 14.4413 14.4413 14.4670 14.4670 14.6743 14.6743 14.6743 14.6743 15.4691 15.4691 15.7794 15.7794 15.7794 15.7794 15.9407 15.9407 16.6613 16.6613 17.3364 17.3364 17.4546 17.4546 17.4546 17.4546 18.0116 18.0116 18.0116 18.0116 19.8569 19.8569 20.9356 20.9356 21.1144 21.1144 21.1144 21.1144 21.3929 21.3929 21.3929 21.3929 22.3441 22.3441 22.3441 22.3441 22.5578 22.5579 22.5579 22.5580 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 0.3772 0.3772 0.3772 0.3772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5566 PWs) bands (ev): -49.2283 -49.2283 -49.2051 -49.2051 -49.1938 -49.1938 -49.0928 -49.0928 -49.0801 -49.0801 -49.0801 -49.0801 -22.2113 -22.2113 -22.2091 -22.2091 -22.1824 -22.1824 -21.9951 -21.9951 -21.9707 -21.9707 -21.8740 -21.8740 -13.9842 -13.9842 -13.9592 -13.9592 -13.8590 -13.8590 -13.6778 -13.6778 -13.4687 -13.4687 -13.4082 -13.4082 -13.2899 -13.2899 -13.2853 -13.2853 -13.2165 -13.2165 -12.9101 -12.9101 -12.7881 -12.7881 -12.7789 -12.7789 -3.4701 -3.4701 -3.4666 -3.4666 -3.4642 -3.4642 -3.4609 -3.4609 -2.4516 -2.4516 -2.4502 -2.4502 -2.4471 -2.4471 -2.4461 -2.4461 -2.4337 -2.4337 -2.4234 -2.4234 8.0440 8.0440 9.9027 9.9027 13.4771 13.4771 13.6710 13.6710 14.0412 14.0412 14.0666 14.0666 14.6609 14.6609 14.7834 14.7834 14.8319 14.8319 15.1791 15.1791 15.8609 15.8609 15.8734 15.8734 15.8921 15.8921 15.9786 15.9786 16.7672 16.7672 17.3495 17.3495 17.4485 17.4485 17.4514 17.4514 18.0508 18.0508 18.0525 18.0525 20.2996 20.2996 20.5542 20.5542 20.8165 20.8165 20.8520 20.8520 21.2734 21.2734 21.4823 21.4823 21.8267 21.8267 21.9911 21.9912 22.1025 22.1025 22.2372 22.2372 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 0.0328 0.0328 0.0290 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5550 PWs) bands (ev): -49.2190 -49.2190 -49.2109 -49.2109 -49.1648 -49.1648 -49.1256 -49.1256 -49.0801 -49.0801 -49.0801 -49.0801 -22.2105 -22.2105 -22.2097 -22.2097 -22.1149 -22.1149 -22.0426 -22.0426 -21.9459 -21.9459 -21.9096 -21.9096 -13.9738 -13.9738 -13.9617 -13.9617 -13.6626 -13.6626 -13.5617 -13.5617 -13.5534 -13.5534 -13.3574 -13.3574 -13.3227 -13.3227 -13.2632 -13.2632 -13.2388 -13.2388 -13.2140 -13.2140 -12.7874 -12.7874 -12.7849 -12.7849 -3.4722 -3.4722 -3.4699 -3.4699 -3.4632 -3.4632 -3.4612 -3.4612 -2.4533 -2.4533 -2.4523 -2.4523 -2.4455 -2.4455 -2.4450 -2.4450 -2.4327 -2.4327 -2.4288 -2.4288 8.7349 8.7349 9.4932 9.4932 12.7942 12.7942 12.8965 12.8965 14.1113 14.1113 14.1205 14.1205 14.9259 14.9259 14.9839 14.9839 15.7620 15.7620 15.9667 15.9667 16.1639 16.1639 16.1819 16.1819 16.2714 16.2714 16.6216 16.6216 17.0245 17.0245 17.1262 17.1262 17.1310 17.1310 17.2798 17.2798 17.6008 17.6008 17.7949 17.7949 19.5458 19.5458 20.3769 20.3769 20.7058 20.7058 20.7846 20.7846 21.1041 21.1041 21.3802 21.3802 21.4449 21.4449 21.4683 21.4683 21.5643 21.5643 21.7864 21.7864 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 k = 0.0000 0.2000 0.2000 ( 5555 PWs) bands (ev): -49.2228 -49.2228 -49.2004 -49.2004 -49.1914 -49.1914 -49.0937 -49.0937 -49.0918 -49.0918 -49.0801 -49.0801 -22.2102 -22.2102 -22.1854 -22.1854 -22.1791 -22.1791 -21.9977 -21.9977 -21.9755 -21.9755 -21.8889 -21.8889 -13.9747 -13.9747 -13.8938 -13.8938 -13.8419 -13.8419 -13.6550 -13.6550 -13.4716 -13.4716 -13.4225 -13.4225 -13.2914 -13.2914 -13.2799 -13.2799 -13.2228 -13.2228 -12.9239 -12.9239 -12.8997 -12.8997 -12.7831 -12.7831 -3.4703 -3.4703 -3.4671 -3.4671 -3.4654 -3.4654 -3.4619 -3.4619 -2.4523 -2.4523 -2.4498 -2.4498 -2.4480 -2.4480 -2.4452 -2.4452 -2.4343 -2.4343 -2.4259 -2.4259 8.2976 8.2976 9.8692 9.8692 13.1030 13.1030 13.5095 13.5095 13.9501 13.9501 14.1679 14.1679 14.8115 14.8115 14.8241 14.8241 14.8598 14.8598 15.5009 15.5009 15.8887 15.8887 16.0959 16.0959 16.1159 16.1159 16.1470 16.1470 16.8013 16.8013 17.3717 17.3717 17.5035 17.5035 17.5516 17.5516 17.9403 17.9403 18.0957 18.0957 19.9811 19.9811 20.4815 20.4815 20.6772 20.6772 20.8451 20.8452 20.9608 20.9608 21.2221 21.2221 21.4218 21.4218 21.8159 21.8159 21.8702 21.8702 22.0509 22.0509 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 0.9913 0.9913 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5550 PWs) bands (ev): -49.2155 -49.2155 -49.2015 -49.2015 -49.1651 -49.1651 -49.1258 -49.1258 -49.0927 -49.0927 -49.0801 -49.0801 -22.2101 -22.2101 -22.1825 -22.1825 -22.1134 -22.1134 -22.0404 -22.0404 -21.9593 -21.9593 -21.9217 -21.9217 -13.9727 -13.9727 -13.8706 -13.8706 -13.6466 -13.6466 -13.5610 -13.5610 -13.5367 -13.5367 -13.3893 -13.3893 -13.3208 -13.3208 -13.2810 -13.2810 -13.2319 -13.2319 -13.2070 -13.2070 -12.9139 -12.9139 -12.7843 -12.7843 -3.4727 -3.4727 -3.4699 -3.4699 -3.4654 -3.4654 -3.4614 -3.4614 -2.4548 -2.4548 -2.4501 -2.4501 -2.4484 -2.4484 -2.4433 -2.4433 -2.4340 -2.4340 -2.4305 -2.4305 8.9467 8.9467 9.6059 9.6059 12.6030 12.6030 12.7916 12.7916 13.9890 13.9890 14.3206 14.3206 15.0129 15.0129 15.0774 15.0774 15.5196 15.5196 16.0182 16.0182 16.1506 16.1506 16.2692 16.2692 16.4398 16.4398 16.6210 16.6210 16.9210 16.9210 17.2412 17.2412 17.4125 17.4125 17.5925 17.5925 17.8151 17.8151 17.8865 17.8865 19.3824 19.3824 20.0227 20.0227 20.1868 20.1868 20.3710 20.3710 20.5500 20.5500 20.6658 20.6658 21.5164 21.5164 21.5425 21.5425 21.7041 21.7041 21.9603 21.9604 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5552 PWs) bands (ev): -49.2136 -49.2136 -49.1746 -49.1746 -49.1614 -49.1614 -49.1293 -49.1293 -49.1223 -49.1223 -49.0801 -49.0801 -22.2101 -22.2101 -22.1258 -22.1258 -22.1000 -22.1000 -22.0460 -22.0460 -21.9992 -21.9992 -21.9369 -21.9369 -13.9737 -13.9737 -13.6402 -13.6402 -13.6001 -13.6001 -13.5453 -13.5453 -13.5114 -13.5114 -13.4317 -13.4317 -13.3339 -13.3339 -13.3151 -13.3151 -13.2586 -13.2586 -13.2083 -13.2083 -13.1667 -13.1667 -12.7859 -12.7859 -3.4748 -3.4748 -3.4715 -3.4715 -3.4671 -3.4671 -3.4609 -3.4609 -2.4567 -2.4567 -2.4512 -2.4512 -2.4478 -2.4478 -2.4431 -2.4431 -2.4349 -2.4349 -2.4331 -2.4331 9.4429 9.4429 9.7424 9.7424 12.1764 12.1764 12.3152 12.3152 14.4135 14.4135 14.7877 14.7877 15.0864 15.0864 15.1392 15.1392 15.3794 15.3794 15.7173 15.7173 15.8831 15.8831 16.2656 16.2656 16.3241 16.3241 16.8647 16.8647 17.5778 17.5778 17.7044 17.7044 17.9428 17.9428 17.9627 17.9627 18.0374 18.0374 18.3926 18.3926 18.9396 18.9396 19.2758 19.2758 19.5820 19.5820 19.6096 19.6096 20.0605 20.0605 20.2122 20.2122 21.0503 21.0503 21.2343 21.2343 21.3441 21.3441 21.9456 21.9456 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 0.9896 0.9896 0.9565 0.9565 0.0834 0.0834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5557 PWs) bands (ev): -49.2156 -49.2156 -49.1933 -49.1933 -49.1933 -49.1933 -49.0935 -49.0935 -49.0935 -49.0935 -49.0914 -49.0914 -22.1868 -22.1868 -22.1810 -22.1810 -22.1784 -22.1784 -21.9909 -21.9909 -21.9897 -21.9897 -21.9042 -21.9042 -13.9168 -13.9168 -13.8684 -13.8684 -13.8325 -13.8325 -13.6349 -13.6349 -13.4654 -13.4654 -13.4368 -13.4368 -13.3096 -13.3096 -13.2624 -13.2624 -13.2318 -13.2318 -12.9492 -12.9492 -12.8959 -12.8959 -12.8912 -12.8912 -3.4694 -3.4694 -3.4691 -3.4691 -3.4647 -3.4647 -3.4644 -3.4644 -2.4523 -2.4523 -2.4505 -2.4505 -2.4471 -2.4471 -2.4455 -2.4455 -2.4353 -2.4353 -2.4283 -2.4283 8.5394 8.5394 9.8738 9.8738 13.2772 13.2772 13.3543 13.3543 13.3654 13.3654 14.3671 14.3671 14.5005 14.5005 15.1057 15.1057 15.3435 15.3435 15.3699 15.3699 15.8997 15.8997 16.3062 16.3062 16.3611 16.3611 16.3790 16.3790 16.8738 16.8738 17.3942 17.3942 17.4389 17.4389 17.6641 17.6641 17.9338 17.9338 17.9451 17.9451 19.7688 19.7688 19.8867 19.8867 20.5927 20.5927 20.7212 20.7212 21.1408 21.1408 21.2034 21.2034 21.3018 21.3018 21.4422 21.4422 21.5083 21.5083 22.0004 22.0004 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 0.9946 0.9946 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5582 PWs) bands (ev): -49.2057 -49.2057 -49.1984 -49.1984 -49.1656 -49.1656 -49.1260 -49.1260 -49.0931 -49.0931 -49.0925 -49.0925 -22.1831 -22.1831 -22.1810 -22.1810 -22.1123 -22.1123 -22.0380 -22.0380 -21.9694 -21.9694 -21.9379 -21.9379 -13.9029 -13.9029 -13.8487 -13.8487 -13.6336 -13.6336 -13.5581 -13.5581 -13.5229 -13.5229 -13.3999 -13.3999 -13.3384 -13.3384 -13.2740 -13.2740 -13.2392 -13.2392 -13.2091 -13.2091 -12.9363 -12.9363 -12.8873 -12.8873 -3.4726 -3.4726 -3.4695 -3.4695 -3.4671 -3.4671 -3.4631 -3.4631 -2.4545 -2.4545 -2.4504 -2.4504 -2.4480 -2.4480 -2.4436 -2.4436 -2.4359 -2.4359 -2.4323 -2.4323 9.1462 9.1462 9.7126 9.7126 12.6886 12.6886 12.7945 12.7945 13.7663 13.7663 14.1989 14.1989 14.8764 14.8764 15.2736 15.2736 15.7492 15.7492 15.7856 15.7856 16.1000 16.1000 16.5021 16.5021 16.5540 16.5540 16.7710 16.7710 17.0578 17.0578 17.1097 17.1097 17.6004 17.6004 17.6501 17.6501 17.7948 17.7948 18.0441 18.0441 19.1403 19.1403 19.4397 19.4397 19.8339 19.8339 20.0593 20.0593 20.9150 20.9150 21.1197 21.1197 21.2574 21.2574 21.3763 21.3763 21.4217 21.4217 21.6003 21.6003 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 0.0526 0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5572 PWs) bands (ev): -49.2011 -49.2011 -49.1730 -49.1730 -49.1625 -49.1625 -49.1289 -49.1289 -49.1232 -49.1232 -49.0929 -49.0929 -22.1814 -22.1814 -22.1218 -22.1218 -22.1015 -22.1015 -22.0428 -22.0428 -22.0058 -22.0058 -21.9590 -21.9590 -13.8840 -13.8840 -13.6401 -13.6401 -13.5923 -13.5923 -13.5381 -13.5381 -13.5087 -13.5087 -13.4171 -13.4171 -13.3575 -13.3575 -13.2932 -13.2932 -13.2696 -13.2696 -13.2259 -13.2259 -13.1701 -13.1701 -12.9088 -12.9088 -3.4738 -3.4738 -3.4709 -3.4709 -3.4688 -3.4688 -3.4638 -3.4638 -2.4549 -2.4549 -2.4514 -2.4514 -2.4474 -2.4474 -2.4440 -2.4440 -2.4376 -2.4376 -2.4351 -2.4351 9.6005 9.6005 9.8500 9.8500 12.4537 12.4537 12.5626 12.5626 13.9406 13.9406 14.4123 14.4123 14.7065 14.7065 15.2611 15.2611 15.7425 15.7425 15.7864 15.7864 16.0892 16.0892 16.3059 16.3059 16.5896 16.5896 16.9111 16.9111 17.5961 17.5961 17.6677 17.6677 17.7519 17.7519 17.9454 17.9454 17.9930 17.9930 18.3239 18.3239 18.6935 18.6935 18.8610 18.8610 19.2953 19.2953 19.6309 19.6309 20.4467 20.4467 20.5989 20.5989 20.9237 20.9237 21.1778 21.1778 21.4310 21.4310 21.7800 21.7801 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 0.9874 0.9874 0.7038 0.7038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5595 PWs) bands (ev): -49.1718 -49.1718 -49.1657 -49.1657 -49.1657 -49.1657 -49.1274 -49.1274 -49.1274 -49.1274 -49.1242 -49.1242 -22.1167 -22.1167 -22.1065 -22.1065 -22.1058 -22.1058 -22.0328 -22.0328 -22.0313 -22.0313 -22.0099 -22.0099 -13.6927 -13.6927 -13.6014 -13.6014 -13.5659 -13.5659 -13.5215 -13.5215 -13.5057 -13.5057 -13.3885 -13.3885 -13.3735 -13.3735 -13.3125 -13.3125 -13.2821 -13.2821 -13.2697 -13.2697 -13.1863 -13.1863 -13.1610 -13.1610 -3.4722 -3.4722 -3.4721 -3.4721 -3.4690 -3.4690 -3.4688 -3.4688 -2.4519 -2.4519 -2.4517 -2.4517 -2.4470 -2.4470 -2.4469 -2.4469 -2.4406 -2.4406 -2.4385 -2.4385 9.9256 9.9256 10.0279 10.0279 12.9126 12.9126 13.1928 13.1928 13.2876 13.2876 14.1290 14.1290 14.1577 14.1577 14.6996 14.6996 16.0876 16.0876 16.1725 16.1725 16.2199 16.2199 16.6766 16.6766 16.7630 16.7630 16.8587 16.8587 17.7026 17.7026 17.7764 17.7764 17.9923 17.9923 18.0181 18.0181 18.0195 18.0195 18.1893 18.1893 18.4303 18.4303 18.5159 18.5159 18.8876 18.8876 18.9021 18.9021 20.9163 20.9163 20.9430 20.9430 21.0402 21.0402 21.1709 21.1709 21.3802 21.3802 21.6533 21.6533 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 0.7131 0.7131 0.2731 0.2731 0.2520 0.2520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.0047 ev ! total energy = -1169.48062631 Ry Harris-Foulkes estimate = -1169.48062631 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.95643258 Ry hartree contribution = 146.48529088 Ry xc contribution = -341.67523371 Ry ewald contribution = -812.33351536 Ry smearing contrib. (-TS) = -0.00073554 Ry convergence has been achieved in 7 iterations Writing output data file Ta3Sn.save init_run : 1.57s CPU 1.78s WALL ( 1 calls) electrons : 35.92s CPU 36.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.43s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.87s CPU 31.23s WALL ( 8 calls) sum_band : 4.21s CPU 4.26s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.03s WALL ( 8 calls) newd : 0.86s CPU 0.89s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 170 calls) cegterg : 29.82s CPU 30.16s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.77s WALL ( 80 calls) addusdens : 0.39s CPU 0.40s WALL ( 8 calls) Called by *egterg: h_psi : 15.63s CPU 15.82s WALL ( 395 calls) s_psi : 2.49s CPU 2.45s WALL ( 395 calls) g_psi : 0.02s CPU 0.03s WALL ( 305 calls) cdiaghg : 9.58s CPU 9.67s WALL ( 375 calls) cegterg:over : 1.21s CPU 1.15s WALL ( 305 calls) cegterg:upda : 0.84s CPU 0.93s WALL ( 305 calls) cegterg:last : 0.34s CPU 0.35s WALL ( 80 calls) cdiaghg:chol : 0.47s CPU 0.60s WALL ( 375 calls) cdiaghg:inve : 0.43s CPU 0.44s WALL ( 375 calls) cdiaghg:para : 0.77s CPU 0.82s WALL ( 750 calls) Called by h_psi: h_psi:vloc : 11.96s CPU 12.28s WALL ( 395 calls) h_psi:vnl : 3.62s CPU 3.49s WALL ( 395 calls) add_vuspsi : 1.89s CPU 1.93s WALL ( 395 calls) General routines calbec : 2.39s CPU 2.13s WALL ( 475 calls) fft : 0.06s CPU 0.08s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 13.39s CPU 13.73s WALL ( 130324 calls) interpolate : 0.02s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 4.68s CPU 4.72s WALL ( 130630 calls) PWSCF : 40.54s CPU 42.30s WALL This run was terminated on: 21:16: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=