Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:29 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 90 40 11 3874 1134 171 Max 91 41 12 3879 1154 176 Sum 3249 1449 405 139513 41155 6187 bravais-lattice index = 14 lattice parameter (alat) = 9.7113 a.u. unit-cell volume = 915.8669 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 9.711302 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 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: 139513 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 41155 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 290, 118) NL pseudopotentials 0.60 Mb ( 145, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3876) G-vector shells 0.01 Mb ( 682) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 290, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.98 Mb ( 272, 2, 118) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 97.99170, renormalised to 98.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 39.6 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 total cpu time spent up to now is 9.7 secs total energy = -836.58164941 Ry Harris-Foulkes estimate = -839.41532488 Ry estimated scf accuracy < 3.44938447 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.7 secs total energy = -837.50747563 Ry Harris-Foulkes estimate = -842.87519008 Ry estimated scf accuracy < 13.87267792 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.0 secs total energy = -838.75077832 Ry Harris-Foulkes estimate = -839.00346246 Ry estimated scf accuracy < 0.62470988 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 3.7 total cpu time spent up to now is 23.2 secs total energy = -838.88249838 Ry Harris-Foulkes estimate = -838.93564651 Ry estimated scf accuracy < 0.15309221 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 3.2 total cpu time spent up to now is 27.2 secs total energy = -838.91847956 Ry Harris-Foulkes estimate = -838.92088941 Ry estimated scf accuracy < 0.01592487 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.62E-05, avg # of iterations = 5.7 total cpu time spent up to now is 31.6 secs total energy = -838.91849053 Ry Harris-Foulkes estimate = -838.91968019 Ry estimated scf accuracy < 0.00485929 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-06, avg # of iterations = 7.8 total cpu time spent up to now is 36.6 secs total energy = -838.91903582 Ry Harris-Foulkes estimate = -838.91909450 Ry estimated scf accuracy < 0.00014895 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 5.8 total cpu time spent up to now is 42.5 secs total energy = -838.91913174 Ry Harris-Foulkes estimate = -838.91914902 Ry estimated scf accuracy < 0.00007106 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 1.3 total cpu time spent up to now is 45.6 secs total energy = -838.91913661 Ry Harris-Foulkes estimate = -838.91913755 Ry estimated scf accuracy < 0.00000435 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 3.2 total cpu time spent up to now is 50.0 secs total energy = -838.91913786 Ry Harris-Foulkes estimate = -838.91913787 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 4.7 total cpu time spent up to now is 55.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5137 PWs) bands (ev): -36.1141 -36.1141 -36.0107 -36.0107 -36.0107 -36.0107 -35.7189 -35.7189 -35.7188 -35.7188 -35.7188 -35.7188 -13.9174 -13.9174 -13.9174 -13.9174 -13.8389 -13.8389 -13.4643 -13.4643 -13.4643 -13.4643 -13.1309 -13.1309 -11.9152 -11.9152 -11.9152 -11.9152 -11.8950 -11.8950 -11.7844 -11.7844 -11.3925 -11.3925 -11.3925 -11.3925 -11.2580 -11.2580 -11.2580 -11.2580 -11.1438 -11.1438 -10.5570 -10.5570 -10.5489 -10.5489 -10.5489 -10.5489 11.1203 11.1203 13.4366 13.4366 13.4366 13.4366 13.6269 13.6269 13.9483 13.9483 13.9483 13.9483 14.6167 14.6167 14.6167 14.6167 14.6433 14.6433 15.2021 15.2021 15.2367 15.2367 15.2367 15.2367 15.3468 15.3468 15.3468 15.3468 15.6405 15.6405 16.0999 16.0999 16.1245 16.1245 16.5308 16.5308 16.5308 16.5308 16.9380 16.9380 17.0357 17.0357 17.0357 17.0357 17.5254 17.5254 17.8360 17.8360 17.8360 17.8360 19.0620 19.0620 19.0620 19.0620 19.2845 19.2845 19.2845 19.2845 19.5132 19.5132 21.0772 21.0772 21.1399 21.1399 21.1399 21.1399 22.2079 22.2079 22.2079 22.2080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5177 PWs) bands (ev): -36.0994 -36.0994 -36.0184 -36.0184 -35.9896 -35.9896 -35.7503 -35.7503 -35.7190 -35.7190 -35.7189 -35.7189 -13.9134 -13.9134 -13.8844 -13.8844 -13.7845 -13.7845 -13.4719 -13.4719 -13.4417 -13.4417 -13.1599 -13.1599 -11.9109 -11.9109 -11.9046 -11.9046 -11.8570 -11.8570 -11.7375 -11.7375 -11.4509 -11.4509 -11.3724 -11.3724 -11.2491 -11.2491 -11.2456 -11.2456 -11.1594 -11.1594 -10.7374 -10.7374 -10.5563 -10.5563 -10.5506 -10.5506 11.4326 11.4326 13.2880 13.2880 13.4797 13.4797 13.5812 13.5812 13.8156 13.8156 13.9022 13.9022 14.3941 14.3941 14.5771 14.5771 14.6599 14.6599 14.8906 14.8906 15.0478 15.0478 15.3939 15.3939 15.5312 15.5312 15.5980 15.5980 15.9150 15.9150 16.0926 16.0926 16.3444 16.3444 16.5689 16.5689 16.6653 16.6653 16.9556 16.9556 17.2146 17.2146 17.3174 17.3174 17.4227 17.4227 17.7778 17.7778 17.9357 17.9357 18.9253 18.9253 19.1937 19.1937 19.2721 19.2721 19.2989 19.2989 19.4655 19.4655 21.1787 21.1787 21.1973 21.1973 21.4856 21.4856 21.8305 21.8305 21.8806 21.8806 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5138 PWs) bands (ev): -36.0678 -36.0678 -36.0387 -36.0387 -35.9231 -35.9231 -35.8302 -35.8302 -35.7187 -35.7187 -35.7187 -35.7187 -13.9025 -13.9025 -13.8887 -13.8887 -13.6121 -13.6121 -13.5074 -13.5074 -13.3656 -13.3656 -13.2461 -13.2461 -11.9034 -11.9034 -11.9007 -11.9007 -11.7178 -11.7178 -11.5718 -11.5718 -11.5680 -11.5680 -11.3179 -11.3179 -11.2866 -11.2866 -11.2167 -11.2167 -11.1875 -11.1875 -11.1532 -11.1532 -10.5576 -10.5576 -10.5546 -10.5546 12.2220 12.2220 13.0004 13.0004 13.2812 13.2812 13.4636 13.4636 13.8878 13.8878 13.9063 13.9063 14.0902 14.0902 14.1555 14.1555 14.7627 14.7627 14.8072 14.8072 14.9763 14.9763 15.0583 15.0583 15.7735 15.7735 15.9333 15.9333 16.0334 16.0334 16.1209 16.1209 16.5118 16.5118 16.6399 16.6399 16.6667 16.6667 16.7708 16.7708 17.7337 17.7337 18.1410 18.1410 18.1841 18.1841 18.2370 18.2370 18.4300 18.4300 18.7767 18.7767 18.8621 18.8621 19.0001 19.0001 19.0479 19.0479 19.5079 19.5079 21.2195 21.2195 21.3304 21.3304 21.3630 21.3630 21.4021 21.4021 21.4791 21.4791 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 0.9949 0.9949 0.2675 0.2675 0.0000 0.0000 0.0000 0.0000 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 ( 5135 PWs) bands (ev): -36.0837 -36.0837 -36.0090 -36.0090 -35.9840 -35.9840 -35.7533 -35.7533 -35.7472 -35.7472 -35.7187 -35.7187 -13.8996 -13.8996 -13.8182 -13.8182 -13.7706 -13.7706 -13.4654 -13.4654 -13.4361 -13.4361 -13.1870 -13.1870 -11.9177 -11.9177 -11.8557 -11.8557 -11.8363 -11.8363 -11.7054 -11.7054 -11.4580 -11.4580 -11.3964 -11.3964 -11.2492 -11.2492 -11.2369 -11.2369 -11.1665 -11.1665 -10.7477 -10.7477 -10.7309 -10.7309 -10.5539 -10.5539 11.7301 11.7301 13.3133 13.3133 13.4015 13.4015 13.6015 13.6015 13.7133 13.7133 13.8436 13.8436 14.3189 14.3189 14.4507 14.4507 14.6592 14.6592 14.7939 14.7939 14.9433 14.9433 15.2434 15.2434 15.6139 15.6139 15.7795 15.7795 16.0658 16.0658 16.2429 16.2429 16.5559 16.5559 16.7018 16.7018 16.8577 16.8577 17.0291 17.0291 17.1640 17.1640 17.4424 17.4424 17.5607 17.5607 17.7368 17.7368 18.0277 18.0277 18.9276 18.9276 19.1021 19.1021 19.1716 19.1716 19.4098 19.4098 19.6895 19.6895 20.9860 20.9860 21.3500 21.3500 21.3947 21.3947 21.4590 21.4590 21.9569 21.9569 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5140 PWs) bands (ev): -36.0564 -36.0564 -36.0187 -36.0187 -35.9246 -35.9246 -35.8311 -35.8311 -35.7500 -35.7500 -35.7186 -35.7186 -13.8968 -13.8968 -13.7985 -13.7985 -13.6071 -13.6071 -13.4962 -13.4962 -13.3759 -13.3759 -13.2673 -13.2673 -11.9172 -11.9172 -11.8321 -11.8321 -11.6917 -11.6917 -11.5689 -11.5689 -11.5503 -11.5503 -11.3633 -11.3633 -11.2835 -11.2835 -11.2381 -11.2381 -11.1758 -11.1758 -11.1425 -11.1425 -10.7412 -10.7412 -10.5558 -10.5558 12.4666 12.4666 13.1164 13.1164 13.3330 13.3330 13.4362 13.4362 13.7531 13.7531 13.8589 13.8589 14.0417 14.0417 14.3027 14.3027 14.6092 14.6092 14.7572 14.7572 14.8561 14.8561 15.0788 15.0788 15.4800 15.4800 15.7563 15.7563 16.2123 16.2123 16.5201 16.5201 16.7134 16.7134 16.7958 16.7958 16.9628 16.9628 17.1254 17.1254 17.4221 17.4221 17.8657 17.8657 18.1018 18.1018 18.4510 18.4510 18.5100 18.5100 18.8552 18.8552 19.0017 19.0017 19.1077 19.1077 19.1551 19.1551 19.9038 19.9038 20.8120 20.8120 20.9137 20.9137 20.9890 20.9890 21.3046 21.3046 21.6260 21.6260 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 0.3789 0.3789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5155 PWs) bands (ev): -36.0470 -36.0470 -35.9596 -35.9596 -35.9150 -35.9150 -35.8439 -35.8439 -35.8187 -35.8187 -35.7189 -35.7189 -13.8972 -13.8972 -13.6276 -13.6276 -13.5741 -13.5741 -13.4810 -13.4810 -13.3937 -13.3937 -13.3303 -13.3303 -11.9179 -11.9179 -11.6612 -11.6612 -11.6108 -11.6108 -11.5589 -11.5589 -11.5168 -11.5168 -11.4259 -11.4259 -11.3002 -11.3002 -11.2790 -11.2790 -11.2013 -11.2013 -11.1441 -11.1441 -11.0949 -11.0949 -10.5581 -10.5581 12.9983 12.9983 13.2379 13.2379 13.2838 13.2838 13.4245 13.4245 13.6650 13.6650 13.8936 13.8936 13.9569 13.9569 14.4155 14.4155 14.5807 14.5807 14.6944 14.6944 14.8121 14.8121 14.9603 14.9603 15.1345 15.1345 15.2804 15.2804 16.6467 16.6467 16.6998 16.6998 16.7721 16.7721 17.0823 17.0823 17.4524 17.4524 17.5243 17.5243 17.6429 17.6429 17.7413 17.7413 18.1227 18.1227 18.6751 18.6751 18.7420 18.7420 18.9002 18.9002 18.9620 18.9620 19.2013 19.2013 19.9844 19.9844 20.3523 20.3523 20.5027 20.5027 20.6100 20.6100 20.7656 20.7656 20.9344 20.9344 21.0731 21.0731 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 0.9996 0.9996 0.0217 0.0217 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5139 PWs) bands (ev): -36.0660 -36.0660 -35.9906 -35.9906 -35.9905 -35.9905 -35.7527 -35.7527 -35.7527 -35.7527 -35.7456 -35.7456 -13.8173 -13.8173 -13.8123 -13.8123 -13.7634 -13.7634 -13.4557 -13.4557 -13.4365 -13.4365 -13.2121 -13.2121 -11.9010 -11.9010 -11.8259 -11.8259 -11.8178 -11.8178 -11.6797 -11.6797 -11.4541 -11.4541 -11.4163 -11.4163 -11.2735 -11.2735 -11.2128 -11.2128 -11.1769 -11.1769 -10.7732 -10.7732 -10.7356 -10.7356 -10.7117 -10.7117 12.0129 12.0129 13.3381 13.3381 13.5149 13.5149 13.5167 13.5167 13.6407 13.6407 13.7494 13.7494 14.2996 14.2996 14.4428 14.4428 14.4628 14.4628 14.7349 14.7349 14.8668 14.8668 15.0646 15.0646 15.7306 15.7306 16.0522 16.0522 16.1036 16.1036 16.6797 16.6797 16.6893 16.6893 16.8699 16.8699 16.8739 16.8739 17.0619 17.0619 17.1189 17.1189 17.4571 17.4571 17.5831 17.5831 17.6163 17.6163 18.3346 18.3346 19.0318 19.0318 19.0648 19.0648 19.2500 19.2500 19.5229 19.5229 19.6214 19.6214 20.8270 20.8270 20.8720 20.8720 21.2688 21.2688 21.8641 21.8641 21.8764 21.8765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5162 PWs) bands (ev): -36.0343 -36.0343 -36.0085 -36.0085 -35.9264 -35.9264 -35.8321 -35.8321 -35.7515 -35.7515 -35.7492 -35.7492 -13.8070 -13.8070 -13.7913 -13.7913 -13.6029 -13.6029 -13.4872 -13.4872 -13.3856 -13.3856 -13.2868 -13.2868 -11.8910 -11.8910 -11.8038 -11.8038 -11.6686 -11.6686 -11.5653 -11.5653 -11.5350 -11.5350 -11.3769 -11.3769 -11.3076 -11.3076 -11.2292 -11.2292 -11.1836 -11.1836 -11.1437 -11.1437 -10.7658 -10.7658 -10.7152 -10.7152 12.6972 12.6972 13.2378 13.2378 13.3694 13.3694 13.4529 13.4529 13.6963 13.6963 13.7743 13.7743 14.0641 14.0641 14.3082 14.3082 14.4973 14.4973 14.6805 14.6805 14.7982 14.7982 14.8264 14.8264 15.6175 15.6175 15.9811 15.9811 16.5085 16.5085 16.5989 16.5989 16.8378 16.8378 16.9286 16.9286 16.9750 16.9750 17.2754 17.2754 17.4670 17.4670 17.5195 17.5195 18.1620 18.1620 18.4545 18.4545 18.6863 18.6863 18.9626 18.9626 19.0467 19.0467 19.2268 19.2268 19.4624 19.4624 19.8106 19.8106 20.3656 20.3656 20.5924 20.5924 21.2523 21.2523 21.3042 21.3042 21.6698 21.6698 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5131 PWs) bands (ev): -36.0172 -36.0172 -35.9535 -35.9535 -35.9184 -35.9184 -35.8421 -35.8421 -35.8222 -35.8222 -35.7507 -35.7507 -13.7993 -13.7993 -13.6185 -13.6185 -13.5771 -13.5771 -13.4769 -13.4769 -13.4050 -13.4050 -13.3450 -13.3450 -11.8686 -11.8686 -11.6548 -11.6548 -11.5971 -11.5971 -11.5474 -11.5474 -11.5182 -11.5182 -11.4056 -11.4056 -11.3304 -11.3304 -11.2520 -11.2520 -11.2171 -11.2171 -11.1649 -11.1649 -11.0996 -11.0996 -10.7389 -10.7389 13.1710 13.1710 13.3177 13.3177 13.3760 13.3760 13.5232 13.5232 13.6094 13.6094 13.7760 13.7760 14.0489 14.0489 14.2391 14.2391 14.4375 14.4375 14.6215 14.6215 14.6852 14.6852 14.7611 14.7611 15.5590 15.5590 15.7921 15.7921 16.6450 16.6450 16.8663 16.8663 16.9941 16.9941 17.1836 17.1836 17.1938 17.1938 17.4007 17.4007 17.6795 17.6795 17.8542 17.8542 18.0637 18.0637 18.6401 18.6401 18.8416 18.8416 18.9685 18.9685 19.2109 19.2109 19.4056 19.4056 19.7483 19.7483 19.9089 19.9089 20.2952 20.2952 20.5785 20.5785 21.0659 21.0659 21.1460 21.1460 21.1811 21.1811 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 0.6227 0.6227 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 k = 0.4000 0.4000 0.4000 ( 5130 PWs) bands (ev): -35.9491 -35.9491 -35.9290 -35.9290 -35.9288 -35.9288 -35.8371 -35.8371 -35.8370 -35.8370 -35.8264 -35.8264 -13.6057 -13.6057 -13.5943 -13.5943 -13.5800 -13.5800 -13.4650 -13.4650 -13.4398 -13.4398 -13.3971 -13.3971 -11.7363 -11.7363 -11.6092 -11.6092 -11.5469 -11.5469 -11.5352 -11.5352 -11.5130 -11.5130 -11.3717 -11.3717 -11.3509 -11.3509 -11.2723 -11.2723 -11.2375 -11.2375 -11.2211 -11.2211 -11.1218 -11.1218 -11.0892 -11.0892 13.3731 13.3731 13.3786 13.3786 13.5162 13.5162 13.5436 13.5436 13.7176 13.7176 13.8135 13.8135 14.0812 14.0812 14.2351 14.2351 14.2996 14.2996 14.4192 14.4192 14.5353 14.5353 14.6251 14.6251 16.2030 16.2030 16.4248 16.4248 16.5570 16.5570 16.7736 16.7736 16.8864 16.8864 17.0894 17.0894 17.5906 17.5906 17.5994 17.5994 17.6640 17.6640 17.8955 17.8955 18.1615 18.1615 18.1938 18.1938 18.9141 18.9141 19.0680 19.0680 19.5216 19.5216 19.8234 19.8234 19.9401 19.9401 19.9784 19.9784 20.4076 20.4076 20.4633 20.4633 21.0115 21.0115 21.0543 21.0543 21.3606 21.3606 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 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.8484 ev ! total energy = -838.91913787 Ry Harris-Foulkes estimate = -838.91913787 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.48947771 Ry hartree contribution = 98.17740566 Ry xc contribution = -159.04732638 Ry ewald contribution = -716.55913662 Ry smearing contrib. (-TS) = -0.00060282 Ry convergence has been achieved in 11 iterations Writing output data file Nb3Pt.save init_run : 1.92s CPU 2.05s WALL ( 1 calls) electrons : 47.63s CPU 51.61s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.59s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 40.15s CPU 40.51s WALL ( 11 calls) sum_band : 5.78s CPU 6.49s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.63s CPU 2.47s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 230 calls) cegterg : 38.37s CPU 38.69s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.05s WALL ( 110 calls) addusdens : 0.72s CPU 1.37s WALL ( 11 calls) Called by *egterg: h_psi : 20.40s CPU 20.54s WALL ( 565 calls) s_psi : 2.99s CPU 3.03s WALL ( 565 calls) g_psi : 0.02s CPU 0.04s WALL ( 445 calls) cdiaghg : 12.40s CPU 12.50s WALL ( 555 calls) cegterg:over : 1.43s CPU 1.43s WALL ( 445 calls) cegterg:upda : 1.14s CPU 1.19s WALL ( 445 calls) cegterg:last : 0.42s CPU 0.40s WALL ( 110 calls) cdiaghg:chol : 0.70s CPU 0.76s WALL ( 555 calls) cdiaghg:inve : 0.55s CPU 0.56s WALL ( 555 calls) cdiaghg:para : 1.13s CPU 1.05s WALL ( 1110 calls) Called by h_psi: h_psi:vloc : 15.80s CPU 16.03s WALL ( 565 calls) h_psi:vnl : 4.51s CPU 4.44s WALL ( 565 calls) add_vuspsi : 2.41s CPU 2.43s WALL ( 565 calls) General routines calbec : 2.83s CPU 2.74s WALL ( 675 calls) fft : 0.20s CPU 0.19s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 17.18s CPU 17.51s WALL ( 167928 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 6.12s CPU 5.94s WALL ( 168376 calls) PWSCF : 52.56s CPU 57.67s WALL This run was terminated on: 20:55:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=