Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:50:48 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 85 39 11 3543 1103 165 Max 86 40 12 3548 1118 169 Sum 3061 1413 401 127603 39847 6031 bravais-lattice index = 14 lattice parameter (alat) = 9.4241 a.u. unit-cell volume = 836.9791 (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 = 50.0000 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)= 9.424064 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 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 1229 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 Mo 14.00 95.94000 Mo( 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: 127603 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 39847 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 272, 124) NL pseudopotentials 0.56 Mb ( 136, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3545) G-vector shells 0.00 Mb ( 647) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 272, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.03 Mb ( 272, 2, 124) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 103.99427, renormalised to 104.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 37.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 9.6 secs total energy = -965.67685431 Ry Harris-Foulkes estimate = -968.28032254 Ry estimated scf accuracy < 3.16148615 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.0 secs total energy = -966.44600063 Ry Harris-Foulkes estimate = -971.35950188 Ry estimated scf accuracy < 12.73026644 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.5 secs total energy = -967.70395563 Ry Harris-Foulkes estimate = -967.87804809 Ry estimated scf accuracy < 0.47585442 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 4.4 total cpu time spent up to now is 24.1 secs total energy = -967.80472558 Ry Harris-Foulkes estimate = -967.81653347 Ry estimated scf accuracy < 0.03342260 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-05, avg # of iterations = 5.5 total cpu time spent up to now is 29.8 secs total energy = -967.81581999 Ry Harris-Foulkes estimate = -967.81596235 Ry estimated scf accuracy < 0.00177947 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 6.5 total cpu time spent up to now is 35.4 secs total energy = -967.81562431 Ry Harris-Foulkes estimate = -967.81602373 Ry estimated scf accuracy < 0.00165696 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 1.2 total cpu time spent up to now is 38.6 secs total energy = -967.81569866 Ry Harris-Foulkes estimate = -967.81575427 Ry estimated scf accuracy < 0.00012797 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 4.4 total cpu time spent up to now is 43.9 secs total energy = -967.81574568 Ry Harris-Foulkes estimate = -967.81578844 Ry estimated scf accuracy < 0.00013047 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.2 total cpu time spent up to now is 47.6 secs total energy = -967.81576604 Ry Harris-Foulkes estimate = -967.81576769 Ry estimated scf accuracy < 0.00000266 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.7 total cpu time spent up to now is 52.6 secs total energy = -967.81576732 Ry Harris-Foulkes estimate = -967.81576914 Ry estimated scf accuracy < 0.00000696 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 2.9 total cpu time spent up to now is 56.7 secs total energy = -967.81576806 Ry Harris-Foulkes estimate = -967.81576806 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-11, avg # of iterations = 5.3 total cpu time spent up to now is 62.5 secs total energy = -967.81576807 Ry Harris-Foulkes estimate = -967.81576808 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.5 total cpu time spent up to now is 66.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -40.6620 -40.6620 -40.5723 -40.5723 -40.5723 -40.5723 -40.3044 -40.3044 -40.3043 -40.3043 -40.3043 -40.3043 -16.6679 -16.6679 -16.6679 -16.6679 -16.6117 -16.6117 -16.2263 -16.2263 -16.2263 -16.2263 -15.9544 -15.9544 -14.3450 -14.3450 -14.3450 -14.3450 -14.3146 -14.3146 -14.1193 -14.1193 -13.7876 -13.7876 -13.7876 -13.7876 -13.6557 -13.6557 -13.6557 -13.6557 -13.5568 -13.5568 -13.0930 -13.0930 -13.0898 -13.0898 -13.0898 -13.0898 12.2929 12.2929 14.6764 14.6764 14.6764 14.6764 14.9268 14.9268 15.4123 15.4123 15.4123 15.4123 16.0025 16.0025 16.0728 16.0728 16.0728 16.0728 16.1074 16.1074 16.2364 16.2364 16.2364 16.2364 16.7613 16.7613 16.8089 16.8089 16.8089 16.8089 17.1207 17.1207 17.3018 17.3018 17.4779 17.4779 17.4779 17.4779 17.8447 17.8447 17.9696 17.9696 17.9696 17.9696 18.7707 18.7707 19.1201 19.1201 19.1201 19.1201 20.1957 20.1957 20.1957 20.1957 20.3721 20.3721 20.3721 20.3721 20.6168 20.6168 21.6588 21.6588 21.7344 21.7344 21.7344 21.7344 22.7706 22.7706 22.7706 22.7706 23.4400 23.4400 23.4733 23.4733 23.4733 23.4733 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 0.2820 0.2820 0.2820 0.2820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5013 PWs) bands (ev): -40.6484 -40.6484 -40.5792 -40.5792 -40.5533 -40.5533 -40.3333 -40.3333 -40.3048 -40.3048 -40.3047 -40.3047 -16.6648 -16.6648 -16.6426 -16.6426 -16.5619 -16.5619 -16.2390 -16.2390 -16.2080 -16.2080 -15.9809 -15.9809 -14.3417 -14.3417 -14.3307 -14.3307 -14.2679 -14.2679 -14.0856 -14.0856 -13.8370 -13.8370 -13.7687 -13.7687 -13.6504 -13.6504 -13.6456 -13.6456 -13.5704 -13.5704 -13.2513 -13.2513 -13.0945 -13.0945 -13.0913 -13.0913 12.6188 12.6188 14.4916 14.4916 14.7572 14.7572 14.8985 14.8985 15.2158 15.2158 15.3467 15.3467 15.7247 15.7247 15.8804 15.8804 16.0210 16.0210 16.2780 16.2780 16.3519 16.3519 16.4895 16.4895 16.6239 16.6239 16.9262 16.9262 16.9731 16.9731 17.1785 17.1785 17.2767 17.2767 17.5301 17.5301 17.6306 17.6306 17.9350 17.9350 18.2515 18.2515 18.4051 18.4051 18.4601 18.4601 19.0649 19.0649 19.2417 19.2417 19.9386 19.9386 20.2585 20.2585 20.3351 20.3351 20.3929 20.3929 20.5542 20.5542 21.8187 21.8187 21.8394 21.8394 22.2203 22.2203 22.4521 22.4521 22.4799 22.4799 23.4312 23.4312 23.4405 23.4405 23.5095 23.5095 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 0.9994 0.9994 0.8562 0.8562 0.0785 0.0785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4998 PWs) bands (ev): -40.6216 -40.6216 -40.5966 -40.5966 -40.4922 -40.4922 -40.4062 -40.4062 -40.3045 -40.3045 -40.3045 -40.3045 -16.6563 -16.6563 -16.6460 -16.6460 -16.4031 -16.4031 -16.2872 -16.2872 -16.1496 -16.1496 -16.0566 -16.0566 -14.3346 -14.3346 -14.3296 -14.3296 -14.0919 -14.0919 -13.9657 -13.9657 -13.9422 -13.9422 -13.7182 -13.7182 -13.6946 -13.6946 -13.6208 -13.6208 -13.6054 -13.6054 -13.5945 -13.5945 -13.0965 -13.0965 -13.0945 -13.0945 13.4470 13.4470 14.2389 14.2389 14.5183 14.5183 14.7752 14.7752 15.2318 15.2318 15.2758 15.2758 15.4763 15.4763 15.4808 15.4808 16.1042 16.1042 16.1115 16.1115 16.2719 16.2719 16.3897 16.3897 17.0404 17.0404 17.0987 17.0987 17.1159 17.1159 17.3262 17.3262 17.3267 17.3267 17.6573 17.6573 17.6714 17.6714 17.7601 17.7601 18.7797 18.7797 19.2408 19.2408 19.3186 19.3186 19.3400 19.3400 19.4647 19.4647 19.5914 19.5914 19.9339 19.9339 20.0083 20.0083 20.1519 20.1519 20.6137 20.6137 22.0099 22.0099 22.0424 22.0424 22.0587 22.0587 22.1062 22.1062 22.1914 22.1914 22.2005 22.2005 23.1473 23.1473 23.1722 23.1722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4987 PWs) bands (ev): -40.6343 -40.6343 -40.5706 -40.5706 -40.5484 -40.5484 -40.3360 -40.3360 -40.3304 -40.3304 -40.3044 -40.3044 -16.6539 -16.6539 -16.5846 -16.5846 -16.5504 -16.5504 -16.2363 -16.2363 -16.2070 -16.2070 -16.0056 -16.0056 -14.3426 -14.3426 -14.2768 -14.2768 -14.2528 -14.2528 -14.0584 -14.0584 -13.8424 -13.8424 -13.7875 -13.7875 -13.6514 -13.6514 -13.6391 -13.6391 -13.5771 -13.5771 -13.2613 -13.2613 -13.2454 -13.2454 -13.0934 -13.0934 12.9300 12.9300 14.5395 14.5395 14.6502 14.6502 14.9636 14.9636 15.0873 15.0873 15.2446 15.2446 15.6335 15.6335 15.7471 15.7471 16.0192 16.0192 16.1214 16.1214 16.3648 16.3648 16.5843 16.5843 16.6831 16.6831 16.8043 16.8043 17.2225 17.2225 17.2577 17.2577 17.3575 17.3575 17.7423 17.7423 17.9550 17.9550 18.0552 18.0552 18.3054 18.3054 18.3577 18.3577 18.5765 18.5765 18.9401 18.9401 19.3446 19.3446 19.9599 19.9599 20.1909 20.1909 20.2315 20.2315 20.4565 20.4565 20.7391 20.7391 21.6857 21.6857 22.0525 22.0525 22.1067 22.1067 22.2397 22.2397 22.5654 22.5654 23.2327 23.2327 23.2969 23.2969 23.3491 23.3491 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 0.9999 0.9999 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5008 PWs) bands (ev): -40.6114 -40.6114 -40.5780 -40.5780 -40.4930 -40.4930 -40.4073 -40.4073 -40.3330 -40.3330 -40.3047 -40.3047 -16.6518 -16.6518 -16.5698 -16.5698 -16.3998 -16.3998 -16.2796 -16.2796 -16.1616 -16.1616 -16.0766 -16.0766 -14.3426 -14.3426 -14.2581 -14.2581 -14.0749 -14.0749 -13.9607 -13.9607 -13.9241 -13.9241 -13.7552 -13.7552 -13.6930 -13.6930 -13.6482 -13.6482 -13.5974 -13.5974 -13.5783 -13.5783 -13.2556 -13.2556 -13.0953 -13.0953 13.7040 13.7040 14.3589 14.3589 14.6091 14.6091 14.7676 14.7676 15.0645 15.0645 15.2079 15.2079 15.4312 15.4312 15.5809 15.5809 15.8908 15.8908 16.1011 16.1011 16.1887 16.1887 16.4976 16.4976 16.6983 16.6983 16.9933 16.9933 17.2051 17.2051 17.4774 17.4774 17.6376 17.6376 17.8862 17.8862 18.0033 18.0033 18.1433 18.1433 18.4863 18.4863 18.9657 18.9657 19.1098 19.1098 19.3820 19.3820 19.6243 19.6243 19.8754 19.8754 19.9602 19.9602 20.1687 20.1687 20.3044 20.3044 20.9348 20.9348 21.6097 21.6097 21.6857 21.6857 21.8077 21.8077 22.0906 22.0906 22.4006 22.4006 22.7197 22.7197 22.9599 22.9599 23.1360 23.1360 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4985 PWs) bands (ev): -40.6038 -40.6038 -40.5218 -40.5218 -40.4845 -40.4845 -40.4179 -40.4179 -40.3964 -40.3964 -40.3046 -40.3046 -16.6517 -16.6517 -16.4198 -16.4198 -16.3726 -16.3726 -16.2762 -16.2762 -16.1907 -16.1907 -16.1272 -16.1272 -14.3437 -14.3437 -14.0655 -14.0655 -14.0303 -14.0303 -13.9341 -13.9341 -13.8983 -13.8983 -13.8066 -13.8066 -13.7050 -13.7050 -13.6971 -13.6971 -13.6519 -13.6519 -13.5663 -13.5663 -13.5422 -13.5422 -13.0977 -13.0977 14.2697 14.2697 14.5358 14.5358 14.5854 14.5854 14.6737 14.6737 14.9845 14.9845 15.1393 15.1393 15.4097 15.4097 15.6966 15.6966 15.8758 15.8758 16.0522 16.0522 16.1428 16.1428 16.2821 16.2821 16.4242 16.4242 16.7013 16.7013 17.5681 17.5681 17.6269 17.6269 17.6783 17.6783 18.1922 18.1922 18.4007 18.4007 18.4943 18.4943 18.7378 18.7378 18.9281 18.9281 19.2998 19.2998 19.5420 19.5420 19.6135 19.6135 19.7348 19.7348 20.0338 20.0338 20.2132 20.2132 21.1589 21.1589 21.2788 21.2788 21.5081 21.5081 21.6062 21.6062 21.6488 21.6488 21.7045 21.7045 21.9381 21.9381 22.1182 22.1182 22.7222 22.7222 22.7996 22.7997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4989 PWs) bands (ev): -40.6185 -40.6185 -40.5538 -40.5538 -40.5537 -40.5537 -40.3355 -40.3355 -40.3355 -40.3355 -40.3287 -40.3287 -16.5826 -16.5826 -16.5811 -16.5811 -16.5441 -16.5441 -16.2268 -16.2268 -16.2148 -16.2148 -16.0290 -16.0290 -14.3145 -14.3145 -14.2463 -14.2463 -14.2425 -14.2425 -14.0351 -14.0351 -13.8370 -13.8370 -13.8054 -13.8054 -13.6713 -13.6713 -13.6198 -13.6198 -13.5868 -13.5868 -13.2861 -13.2861 -13.2482 -13.2482 -13.2292 -13.2292 13.2263 13.2263 14.5701 14.5701 14.8281 14.8281 14.8323 14.8323 15.0022 15.0022 15.1353 15.1353 15.6042 15.6042 15.7459 15.7459 15.7775 15.7775 16.0240 16.0240 16.3005 16.3005 16.5200 16.5200 16.7914 16.7914 17.0338 17.0338 17.0478 17.0478 17.5842 17.5842 17.6646 17.6646 17.9449 17.9449 18.0797 18.0797 18.1938 18.1938 18.2376 18.2376 18.4540 18.4540 18.6133 18.6133 18.6796 18.6796 19.5778 19.5778 20.0845 20.0845 20.1334 20.1334 20.3298 20.3298 20.5509 20.5509 20.6939 20.6939 21.6241 21.6241 21.6782 21.6782 21.8777 21.8777 22.5932 22.5932 22.5942 22.5942 23.0329 23.0329 23.1090 23.1090 23.1493 23.1493 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 0.8982 0.8982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5008 PWs) bands (ev): -40.5909 -40.5909 -40.5689 -40.5689 -40.4946 -40.4946 -40.4078 -40.4078 -40.3342 -40.3342 -40.3325 -40.3325 -16.5758 -16.5758 -16.5640 -16.5640 -16.3969 -16.3969 -16.2729 -16.2729 -16.1736 -16.1736 -16.0957 -16.0957 -14.3055 -14.3055 -14.2326 -14.2326 -14.0603 -14.0603 -13.9540 -13.9540 -13.9084 -13.9084 -13.7683 -13.7683 -13.7088 -13.7088 -13.6479 -13.6479 -13.5987 -13.5987 -13.5832 -13.5832 -13.2787 -13.2787 -13.2316 -13.2316 13.9465 13.9465 14.4863 14.4863 14.6825 14.6825 14.7989 14.7989 15.0384 15.0384 15.1606 15.1606 15.3413 15.3413 15.5824 15.5824 15.7798 15.7798 15.9901 15.9901 16.1567 16.1567 16.1814 16.1814 16.8658 16.8658 17.2253 17.2253 17.4818 17.4818 17.5511 17.5511 17.7192 17.7192 17.9702 17.9702 18.1200 18.1200 18.3615 18.3615 18.4622 18.4622 18.6173 18.6173 19.2485 19.2485 19.3301 19.3301 19.7447 19.7447 20.0561 20.0561 20.1990 20.1990 20.2612 20.2612 20.4662 20.4662 20.8307 20.8307 21.2789 21.2789 21.4615 21.4615 21.9102 21.9102 22.1751 22.1751 22.4112 22.4112 22.6940 22.6940 22.8053 22.8053 22.9026 22.9026 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 0.9993 0.9993 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4987 PWs) bands (ev): -40.5764 -40.5764 -40.5174 -40.5174 -40.4874 -40.4874 -40.4162 -40.4162 -40.3993 -40.3993 -40.3337 -40.3337 -16.5696 -16.5696 -16.4123 -16.4123 -16.3752 -16.3752 -16.2712 -16.2712 -16.2036 -16.2036 -16.1455 -16.1455 -14.2849 -14.2849 -14.0676 -14.0676 -14.0156 -14.0156 -13.9248 -13.9248 -13.8932 -13.8932 -13.7926 -13.7926 -13.7328 -13.7328 -13.6723 -13.6723 -13.6575 -13.6575 -13.5874 -13.5874 -13.5515 -13.5515 -13.2540 -13.2540 14.4602 14.4602 14.6300 14.6300 14.6953 14.6953 14.7941 14.7941 14.9681 14.9681 15.1695 15.1695 15.3012 15.3012 15.5200 15.5200 15.7367 15.7367 15.9502 15.9502 16.0274 16.0274 16.1232 16.1232 16.7297 16.7297 17.1138 17.1138 17.6121 17.6121 17.8251 17.8251 17.9791 17.9791 18.1428 18.1428 18.2636 18.2636 18.5078 18.5078 18.6884 18.6884 18.9532 18.9532 19.1045 19.1045 19.5373 19.5373 19.9082 19.9082 20.0692 20.0692 20.2201 20.2201 20.3593 20.3593 20.8107 20.8107 21.0197 21.0197 21.2521 21.2521 21.5965 21.5965 21.7972 21.7972 21.8479 21.8479 22.1033 22.1033 22.2741 22.2741 22.5091 22.5091 22.6391 22.6391 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 0.5024 0.5024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4956 PWs) bands (ev): -40.5133 -40.5133 -40.4960 -40.4960 -40.4958 -40.4958 -40.4119 -40.4119 -40.4118 -40.4118 -40.4029 -40.4029 -16.4019 -16.4019 -16.3904 -16.3904 -16.3781 -16.3781 -16.2571 -16.2571 -16.2433 -16.2433 -16.2042 -16.2042 -14.1416 -14.1416 -14.0300 -14.0300 -13.9778 -13.9778 -13.9050 -13.9050 -13.8849 -13.8849 -13.7669 -13.7669 -13.7501 -13.7501 -13.7127 -13.7127 -13.6470 -13.6470 -13.6429 -13.6429 -13.5789 -13.5789 -13.5528 -13.5528 14.7199 14.7199 14.7309 14.7309 14.8843 14.8843 14.9247 14.9247 15.0255 15.0255 15.1034 15.1034 15.3469 15.3469 15.4746 15.4746 15.5861 15.5861 15.7307 15.7307 15.8454 15.8454 15.9575 15.9575 17.4650 17.4650 17.5927 17.5927 17.7007 17.7007 17.8995 17.8995 17.9825 17.9825 18.1006 18.1006 18.4031 18.4031 18.5234 18.5234 18.5340 18.5340 19.0676 19.0676 19.2829 19.2829 19.3144 19.3144 19.9136 19.9136 20.1022 20.1022 20.4838 20.4838 20.9046 20.9046 20.9816 20.9816 21.0327 21.0327 21.4103 21.4103 21.4957 21.4957 21.9146 21.9146 21.9475 21.9475 21.9806 21.9806 22.3070 22.3070 22.3158 22.3158 22.4335 22.4335 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.3594 ev ! total energy = -967.81576808 Ry Harris-Foulkes estimate = -967.81576808 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -90.41964121 Ry hartree contribution = 121.36050003 Ry xc contribution = -164.43269460 Ry ewald contribution = -834.32349976 Ry smearing contrib. (-TS) = -0.00043254 Ry convergence has been achieved in 13 iterations Writing output data file Mo3Pt.save init_run : 1.60s CPU 1.72s WALL ( 1 calls) electrons : 58.27s CPU 62.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.28s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 49.43s CPU 50.03s WALL ( 13 calls) sum_band : 6.89s CPU 7.63s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.07s WALL ( 14 calls) newd : 1.88s CPU 2.77s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 270 calls) cegterg : 47.34s CPU 47.89s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.25s WALL ( 130 calls) addusdens : 0.80s CPU 1.50s WALL ( 13 calls) Called by *egterg: h_psi : 25.07s CPU 25.42s WALL ( 620 calls) s_psi : 3.69s CPU 3.73s WALL ( 620 calls) g_psi : 0.05s CPU 0.04s WALL ( 480 calls) cdiaghg : 14.73s CPU 14.96s WALL ( 610 calls) cegterg:over : 1.78s CPU 1.78s WALL ( 480 calls) cegterg:upda : 1.41s CPU 1.43s WALL ( 480 calls) cegterg:last : 0.51s CPU 0.50s WALL ( 130 calls) cdiaghg:chol : 0.89s CPU 0.93s WALL ( 610 calls) cdiaghg:inve : 0.68s CPU 0.68s WALL ( 610 calls) cdiaghg:para : 1.24s CPU 1.25s WALL ( 1220 calls) Called by h_psi: h_psi:vloc : 19.66s CPU 19.95s WALL ( 620 calls) h_psi:vnl : 5.30s CPU 5.37s WALL ( 620 calls) add_vuspsi : 2.97s CPU 3.00s WALL ( 620 calls) General routines calbec : 3.21s CPU 3.24s WALL ( 750 calls) fft : 0.20s CPU 0.23s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 21.67s CPU 21.99s WALL ( 204624 calls) interpolate : 0.07s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 8.17s CPU 8.02s WALL ( 205150 calls) PWSCF : 1m 2.82s CPU 1m 8.00s WALL This run was terminated on: 20:51:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=