Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:50:41 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 43 12 2082 1263 188 Max 61 44 13 2086 1281 192 Sum 2161 1549 437 75037 45769 6859 bravais-lattice index = 14 lattice parameter (alat) = 9.3906 a.u. unit-cell volume = 828.0988 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 307.0000 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)= 9.390615 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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) Os 16.00 190.23000 Os( 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: 75037 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 332, 140) NL pseudopotentials 0.69 Mb ( 166, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2083) G-vector shells 0.00 Mb ( 455) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.84 Mb ( 332, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.16 Mb ( 272, 2, 140) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 115.99411, renormalised to 116.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 2.7 total cpu time spent up to now is 11.9 secs total energy = -1236.84740079 Ry Harris-Foulkes estimate = -1237.21558478 Ry estimated scf accuracy < 0.53183872 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 4.2 total cpu time spent up to now is 17.9 secs total energy = -1236.57593988 Ry Harris-Foulkes estimate = -1237.39719280 Ry estimated scf accuracy < 2.44749174 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 4.3 total cpu time spent up to now is 24.0 secs total energy = -1236.99259846 Ry Harris-Foulkes estimate = -1237.11224216 Ry estimated scf accuracy < 0.47923554 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.5 total cpu time spent up to now is 27.8 secs total energy = -1237.05003257 Ry Harris-Foulkes estimate = -1237.05063059 Ry estimated scf accuracy < 0.00180542 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 6.2 total cpu time spent up to now is 37.6 secs total energy = -1237.05235864 Ry Harris-Foulkes estimate = -1237.05259268 Ry estimated scf accuracy < 0.00089288 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-07, avg # of iterations = 2.3 total cpu time spent up to now is 41.5 secs total energy = -1237.05246035 Ry Harris-Foulkes estimate = -1237.05246108 Ry estimated scf accuracy < 0.00000168 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 5.1 total cpu time spent up to now is 49.6 secs total energy = -1237.05246467 Ry Harris-Foulkes estimate = -1237.05246471 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.2 total cpu time spent up to now is 53.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -63.8553 -63.8553 -63.8551 -63.8551 -39.0404 -39.0404 -38.9487 -38.9487 -38.9487 -38.9487 -38.6711 -38.6711 -38.6707 -38.6707 -38.6707 -38.6707 -32.2483 -32.2483 -32.2481 -32.2481 -20.0934 -20.0934 -20.0934 -20.0934 -20.0822 -20.0822 -20.0822 -20.0822 -15.0385 -15.0385 -15.0385 -15.0385 -14.9815 -14.9815 -14.5903 -14.5903 -14.5903 -14.5903 -14.3223 -14.3223 -12.7245 -12.7245 -12.7245 -12.7245 -12.6903 -12.6903 -12.5233 -12.5233 -12.1651 -12.1651 -12.1651 -12.1651 -12.0497 -12.0497 -12.0497 -12.0497 -11.9462 -11.9462 -11.4128 -11.4128 -11.4021 -11.4021 -11.4021 -11.4021 14.1256 14.1256 16.8614 16.8614 16.8614 16.8614 16.9555 16.9555 17.7050 17.7050 17.8253 17.8253 17.8253 17.8253 18.1026 18.1026 18.1026 18.1026 18.3308 18.3308 18.3853 18.3853 18.8505 18.8505 19.1825 19.1825 19.1825 19.1825 19.2097 19.2097 19.2097 19.2097 19.3339 19.3339 19.9531 19.9531 19.9531 19.9531 20.1178 20.1178 20.1178 20.1178 20.4970 20.4970 20.5227 20.5227 20.8810 20.8810 20.8810 20.8810 22.5805 22.5805 22.5805 22.5805 22.8526 22.8526 22.8526 22.8526 22.9471 22.9471 23.2353 23.2353 23.3101 23.3101 23.3101 23.3101 24.3930 24.3930 24.3930 24.3930 25.2218 25.2218 25.2498 25.2498 25.2498 25.2498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5686 PWs) bands (ev): -63.8553 -63.8553 -63.8551 -63.8551 -39.0269 -39.0269 -38.9551 -38.9551 -38.9279 -38.9279 -38.7003 -38.7003 -38.6710 -38.6710 -38.6709 -38.6709 -32.2481 -32.2481 -32.2479 -32.2479 -20.0930 -20.0930 -20.0904 -20.0904 -20.0836 -20.0836 -20.0813 -20.0813 -15.0329 -15.0329 -15.0116 -15.0116 -14.9302 -14.9302 -14.6042 -14.6042 -14.5744 -14.5744 -14.3496 -14.3496 -12.7200 -12.7200 -12.7085 -12.7085 -12.6416 -12.6416 -12.4869 -12.4869 -12.2206 -12.2206 -12.1477 -12.1477 -12.0407 -12.0407 -12.0381 -12.0381 -11.9593 -11.9593 -11.5740 -11.5740 -11.4120 -11.4120 -11.4045 -11.4045 14.4676 14.4676 16.4822 16.4822 16.8709 16.8709 17.1701 17.1701 17.6746 17.6746 17.6761 17.6761 18.0227 18.0227 18.1244 18.1244 18.2538 18.2538 18.2716 18.2716 18.3298 18.3298 18.6799 18.6799 18.9416 18.9416 19.1390 19.1390 19.3404 19.3404 19.3744 19.3744 19.6354 19.6354 19.6852 19.6852 19.8671 19.8671 19.9850 19.9850 20.3439 20.3439 20.5596 20.5596 20.7648 20.7648 21.0737 21.0737 21.3119 21.3119 21.9124 21.9124 22.5109 22.5109 22.5258 22.5258 22.8296 22.8296 22.8787 22.8787 23.5310 23.5310 23.5496 23.5496 24.0983 24.0983 24.1276 24.1276 24.3650 24.3650 25.2639 25.2639 25.3088 25.3088 25.4054 25.4054 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5718 PWs) bands (ev): -63.8552 -63.8552 -63.8552 -63.8552 -38.9998 -38.9998 -38.9740 -38.9740 -38.8647 -38.8647 -38.7760 -38.7760 -38.6710 -38.6710 -38.6710 -38.6710 -32.2477 -32.2477 -32.2476 -32.2476 -20.0915 -20.0915 -20.0887 -20.0887 -20.0830 -20.0830 -20.0804 -20.0804 -15.0211 -15.0211 -15.0117 -15.0117 -14.7707 -14.7707 -14.6550 -14.6550 -14.5200 -14.5200 -14.4267 -14.4267 -12.7110 -12.7110 -12.7057 -12.7057 -12.4741 -12.4741 -12.3427 -12.3427 -12.3337 -12.3337 -12.1011 -12.1011 -12.0707 -12.0707 -12.0115 -12.0115 -11.9845 -11.9845 -11.9574 -11.9574 -11.4141 -11.4141 -11.4103 -11.4103 15.3449 15.3449 16.1793 16.1793 16.6155 16.6155 16.9316 16.9316 17.5321 17.5321 17.5515 17.5515 18.0209 18.0209 18.1511 18.1511 18.2044 18.2044 18.2176 18.2176 18.3953 18.3953 18.5748 18.5748 19.0520 19.0520 19.3936 19.3936 19.3994 19.3994 19.6136 19.6136 19.7633 19.7633 19.7673 19.7673 19.9109 19.9109 19.9802 19.9802 20.5842 20.5842 21.1461 21.1461 21.1663 21.1663 21.2626 21.2626 21.4763 21.4763 21.6939 21.6939 22.1265 22.1265 22.1273 22.1273 22.4933 22.4933 23.1418 23.1418 23.6700 23.6700 23.7120 23.7120 23.8785 23.8785 24.0469 24.0469 24.1362 24.1362 24.6572 24.6572 24.8639 24.8639 24.9302 24.9302 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 5706 PWs) bands (ev): -63.8553 -63.8553 -63.8551 -63.8551 -39.0131 -39.0131 -38.9464 -38.9464 -38.9232 -38.9232 -38.7034 -38.7034 -38.6977 -38.6977 -38.6710 -38.6710 -32.2478 -32.2478 -32.2477 -32.2477 -20.0914 -20.0914 -20.0887 -20.0887 -20.0838 -20.0838 -20.0813 -20.0813 -15.0204 -15.0204 -14.9533 -14.9533 -14.9166 -14.9166 -14.6039 -14.6039 -14.5747 -14.5747 -14.3752 -14.3752 -12.7202 -12.7202 -12.6532 -12.6532 -12.6232 -12.6232 -12.4590 -12.4590 -12.2284 -12.2284 -12.1706 -12.1706 -12.0410 -12.0410 -12.0285 -12.0285 -11.9663 -11.9663 -11.5845 -11.5845 -11.5690 -11.5690 -11.4095 -11.4095 14.7947 14.7947 16.4699 16.4699 16.8187 16.8187 17.3147 17.3147 17.4578 17.4578 17.5146 17.5146 18.0384 18.0384 18.1255 18.1255 18.2449 18.2449 18.3521 18.3521 18.4044 18.4044 18.8130 18.8130 18.8633 18.8633 19.0097 19.0097 19.1984 19.1984 19.4864 19.4864 19.6024 19.6024 19.7319 19.7319 20.1131 20.1131 20.2434 20.2434 20.4091 20.4091 20.5439 20.5439 20.6834 20.6834 20.9197 20.9197 21.6837 21.6837 22.1723 22.1723 22.3640 22.3640 22.4511 22.4511 22.6116 22.6116 22.8562 22.8562 23.4618 23.4618 23.8626 23.8626 24.0126 24.0126 24.2693 24.2693 24.4234 24.4234 25.0726 25.0726 25.2567 25.2567 25.2981 25.2981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7821 0.7821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5709 PWs) bands (ev): -63.8552 -63.8552 -63.8552 -63.8552 -38.9895 -38.9895 -38.9544 -38.9544 -38.8658 -38.8658 -38.7771 -38.7771 -38.7006 -38.7006 -38.6709 -38.6709 -32.2475 -32.2475 -32.2474 -32.2474 -20.0902 -20.0902 -20.0875 -20.0875 -20.0825 -20.0825 -20.0803 -20.0803 -15.0146 -15.0146 -14.9351 -14.9351 -14.7667 -14.7667 -14.6480 -14.6480 -14.5328 -14.5328 -14.4474 -14.4474 -12.7181 -12.7181 -12.6307 -12.6307 -12.4531 -12.4531 -12.3424 -12.3424 -12.3159 -12.3159 -12.1417 -12.1417 -12.0687 -12.0687 -12.0305 -12.0305 -11.9757 -11.9757 -11.9481 -11.9481 -11.5798 -11.5798 -11.4126 -11.4126 15.6179 15.6179 16.3107 16.3107 16.7833 16.7833 17.0115 17.0115 17.2332 17.2332 17.4465 17.4465 17.8472 17.8472 18.1290 18.1290 18.2161 18.2161 18.3307 18.3307 18.4983 18.4983 18.8326 18.8326 18.8901 18.8901 19.1470 19.1470 19.3856 19.3856 19.6521 19.6521 19.8034 19.8034 19.8497 19.8497 20.0514 20.0514 20.2745 20.2745 20.4904 20.4904 20.8503 20.8503 20.9417 20.9417 21.3613 21.3613 21.6669 21.6669 21.9560 21.9560 22.1097 22.1097 22.5095 22.5095 22.6308 22.6308 23.1170 23.1170 23.4425 23.4425 23.5482 23.5482 23.6765 23.6765 24.3724 24.3724 24.4797 24.4797 24.5792 24.5792 24.9113 24.9113 24.9821 24.9821 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5678 PWs) bands (ev): -63.8552 -63.8552 -63.8552 -63.8552 -38.9820 -38.9820 -38.8972 -38.8972 -38.8567 -38.8567 -38.7882 -38.7882 -38.7659 -38.7659 -38.6706 -38.6706 -32.2471 -32.2471 -32.2471 -32.2471 -20.0894 -20.0894 -20.0867 -20.0867 -20.0801 -20.0801 -20.0789 -20.0789 -15.0105 -15.0105 -14.7913 -14.7913 -14.7347 -14.7347 -14.6421 -14.6421 -14.5612 -14.5612 -14.5030 -14.5030 -12.7172 -12.7172 -12.4367 -12.4367 -12.3911 -12.3911 -12.3296 -12.3296 -12.2870 -12.2870 -12.1969 -12.1969 -12.0824 -12.0824 -12.0707 -12.0707 -12.0018 -12.0018 -11.9489 -11.9489 -11.9043 -11.9043 -11.4161 -11.4161 16.2557 16.2557 16.5764 16.5764 16.8378 16.8378 16.8879 16.8879 17.0473 17.0473 17.2311 17.2311 17.6621 17.6621 18.2334 18.2334 18.3167 18.3167 18.5261 18.5261 18.6137 18.6137 18.7404 18.7404 18.8305 18.8305 19.2807 19.2807 19.3487 19.3487 19.5433 19.5433 19.5841 19.5841 20.0934 20.0934 20.1291 20.1291 20.2796 20.2796 20.5223 20.5223 21.0866 21.0866 21.2589 21.2589 21.3527 21.3527 21.4569 21.4569 21.8229 21.8229 22.2170 22.2170 22.9320 22.9320 23.1136 23.1136 23.3147 23.3147 23.4139 23.4139 23.6193 23.6193 23.8068 23.8068 23.8309 23.8309 24.1657 24.1657 24.7152 24.7152 24.7542 24.7542 24.8757 24.8757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1188 0.1188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5689 PWs) bands (ev): -63.8552 -63.8552 -63.8551 -63.8551 -38.9966 -38.9966 -38.9289 -38.9289 -38.9287 -38.9287 -38.7031 -38.7031 -38.7029 -38.7029 -38.6961 -38.6961 -32.2476 -32.2476 -32.2475 -32.2475 -20.0891 -20.0891 -20.0878 -20.0878 -20.0832 -20.0832 -20.0821 -20.0821 -14.9483 -14.9483 -14.9482 -14.9482 -14.9086 -14.9086 -14.5993 -14.5993 -14.5805 -14.5805 -14.3990 -14.3990 -12.6908 -12.6908 -12.6199 -12.6199 -12.6116 -12.6116 -12.4358 -12.4358 -12.2249 -12.2249 -12.1907 -12.1907 -12.0608 -12.0608 -12.0081 -12.0081 -11.9757 -11.9757 -11.6095 -11.6095 -11.5752 -11.5752 -11.5502 -11.5502 15.1069 15.1069 16.4977 16.4977 17.0914 17.0914 17.0956 17.0956 17.3788 17.3788 17.4138 17.4138 17.9413 17.9413 18.1480 18.1480 18.1795 18.1795 18.2258 18.2258 18.7285 18.7285 18.7974 18.7974 18.8272 18.8272 19.0995 19.0995 19.1860 19.1860 19.3081 19.3081 19.4070 19.4070 20.1790 20.1790 20.1911 20.1911 20.3600 20.3600 20.4031 20.4031 20.5497 20.5497 20.7899 20.7899 20.8688 20.8688 21.9323 21.9323 22.2392 22.2392 22.3293 22.3293 22.5921 22.5921 22.6737 22.6737 22.8921 22.8921 23.4568 23.4568 23.5486 23.5486 23.5884 23.5884 24.6807 24.6807 24.6851 24.6851 24.8720 24.8720 24.9578 24.9578 25.1334 25.1334 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5694 PWs) bands (ev): -63.8552 -63.8552 -63.8552 -63.8552 -38.9683 -38.9683 -38.9452 -38.9452 -38.8674 -38.8674 -38.7778 -38.7778 -38.7015 -38.7015 -38.6997 -38.6997 -32.2472 -32.2472 -32.2472 -32.2472 -20.0882 -20.0882 -20.0858 -20.0858 -20.0826 -20.0826 -20.0806 -20.0806 -14.9383 -14.9383 -14.9276 -14.9276 -14.7631 -14.7631 -14.6428 -14.6428 -14.5451 -14.5451 -14.4667 -14.4667 -12.6787 -12.6787 -12.6031 -12.6031 -12.4346 -12.4346 -12.3395 -12.3395 -12.3018 -12.3018 -12.1552 -12.1552 -12.0903 -12.0903 -12.0227 -12.0227 -11.9832 -11.9832 -11.9497 -11.9497 -11.6038 -11.6038 -11.5558 -11.5558 15.8769 15.8769 16.4537 16.4537 16.9559 16.9559 17.0565 17.0565 17.2724 17.2724 17.4347 17.4347 17.7173 17.7173 17.7772 17.7772 18.2102 18.2102 18.3715 18.3715 18.5451 18.5451 18.6907 18.6907 19.1260 19.1260 19.2314 19.2314 19.2592 19.2592 19.5733 19.5733 19.6693 19.6693 19.9399 19.9399 20.2353 20.2353 20.4199 20.4199 20.4596 20.4596 20.6047 20.6047 21.1602 21.1602 21.4158 21.4158 21.9464 21.9464 22.1694 22.1694 22.3621 22.3621 22.5728 22.5728 22.6817 22.6817 22.8816 22.8816 23.3870 23.3870 23.4993 23.4993 23.7849 23.7849 24.2723 24.2723 24.3193 24.3193 24.7429 24.7429 24.8120 24.8120 24.8520 24.8520 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8163 0.8163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5728 PWs) bands (ev): -63.8552 -63.8552 -63.8552 -63.8552 -38.9537 -38.9537 -38.8924 -38.8924 -38.8605 -38.8605 -38.7871 -38.7871 -38.7694 -38.7694 -38.7014 -38.7014 -32.2469 -32.2469 -32.2469 -32.2469 -20.0868 -20.0868 -20.0846 -20.0846 -20.0808 -20.0808 -20.0797 -20.0797 -14.9292 -14.9292 -14.7808 -14.7808 -14.7382 -14.7382 -14.6405 -14.6405 -14.5734 -14.5734 -14.5193 -14.5193 -12.6555 -12.6555 -12.4330 -12.4330 -12.3783 -12.3783 -12.3200 -12.3200 -12.2877 -12.2877 -12.1807 -12.1807 -12.1124 -12.1124 -12.0454 -12.0454 -12.0150 -12.0150 -11.9688 -11.9688 -11.9096 -11.9096 -11.5796 -11.5796 16.4743 16.4743 16.7431 16.7431 16.9385 16.9385 17.0143 17.0143 17.1781 17.1781 17.3648 17.3648 17.5582 17.5582 17.9292 17.9292 18.1848 18.1848 18.4580 18.4580 18.4996 18.4996 18.6534 18.6534 18.8402 18.8402 19.2469 19.2469 19.3157 19.3157 19.6112 19.6112 19.8197 19.8197 20.0143 20.0143 20.1706 20.1706 20.4119 20.4119 20.5232 20.5232 20.8567 20.8567 21.1560 21.1560 21.6674 21.6674 22.0943 22.0943 22.1884 22.1884 22.2602 22.2602 22.9178 22.9178 23.1343 23.1343 23.1956 23.1956 23.4163 23.4163 23.5245 23.5245 23.7521 23.7521 23.9117 23.9117 24.1156 24.1156 24.5059 24.5059 24.5952 24.5952 24.7014 24.7014 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 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.5240 0.5240 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5718 PWs) bands (ev): -63.8552 -63.8552 -63.8552 -63.8552 -38.8886 -38.8886 -38.8703 -38.8703 -38.8699 -38.8699 -38.7830 -38.7830 -38.7827 -38.7827 -38.7734 -38.7734 -32.2465 -32.2465 -32.2465 -32.2465 -20.0824 -20.0824 -20.0821 -20.0821 -20.0810 -20.0810 -20.0808 -20.0808 -14.7664 -14.7664 -14.7520 -14.7520 -14.7437 -14.7437 -14.6339 -14.6339 -14.6086 -14.6086 -14.5734 -14.5734 -12.5044 -12.5044 -12.3886 -12.3886 -12.3381 -12.3381 -12.3042 -12.3042 -12.2836 -12.2836 -12.1516 -12.1516 -12.1310 -12.1310 -12.0652 -12.0652 -12.0323 -12.0323 -12.0218 -12.0218 -11.9324 -11.9324 -11.9010 -11.9010 16.9540 16.9540 17.0737 17.0737 17.0913 17.0913 17.1356 17.1356 17.3674 17.3674 17.3892 17.3892 17.4800 17.4800 17.5699 17.5699 18.1235 18.1235 18.2166 18.2166 18.2961 18.2961 18.4035 18.4035 19.2948 19.2948 19.4156 19.4156 19.5263 19.5263 19.7006 19.7006 19.8412 19.8412 19.9290 19.9290 20.1451 20.1451 20.2344 20.2344 20.2513 20.2513 21.1059 21.1059 21.4710 21.4710 21.4847 21.4847 22.1758 22.1758 22.3118 22.3118 22.7411 22.7411 23.3017 23.3017 23.4447 23.4447 23.5331 23.5331 23.5928 23.5928 23.7569 23.7569 23.8586 23.8586 23.9010 23.9010 23.9927 23.9927 24.1451 24.1451 24.4219 24.4219 24.5137 24.5137 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 1.0000 1.0000 1.0000 1.0000 0.7357 0.7357 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 0.0000 0.0000 the Fermi energy is 22.1897 ev ! total energy = -1237.05246467 Ry Harris-Foulkes estimate = -1237.05246468 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -166.53118684 Ry hartree contribution = 157.12801465 Ry xc contribution = -193.46474248 Ry ewald contribution = -1034.18380710 Ry smearing contrib. (-TS) = -0.00074291 Ry convergence has been achieved in 8 iterations Writing output data file Mo3Os.save init_run : 1.58s CPU 1.64s WALL ( 1 calls) electrons : 49.08s CPU 49.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.32s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 43.04s CPU 43.52s WALL ( 9 calls) sum_band : 5.06s CPU 5.15s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.98s CPU 1.01s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 190 calls) cegterg : 41.77s CPU 42.24s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.88s WALL ( 90 calls) addusdens : 0.46s CPU 0.47s WALL ( 9 calls) Called by *egterg: h_psi : 19.98s CPU 20.15s WALL ( 422 calls) s_psi : 3.13s CPU 3.13s WALL ( 422 calls) g_psi : 0.06s CPU 0.04s WALL ( 322 calls) cdiaghg : 15.08s CPU 15.28s WALL ( 402 calls) cegterg:over : 1.69s CPU 1.73s WALL ( 322 calls) cegterg:upda : 1.35s CPU 1.37s WALL ( 322 calls) cegterg:last : 0.53s CPU 0.52s WALL ( 91 calls) cdiaghg:chol : 0.94s CPU 0.99s WALL ( 402 calls) cdiaghg:inve : 0.77s CPU 0.76s WALL ( 402 calls) cdiaghg:para : 1.28s CPU 1.36s WALL ( 804 calls) Called by h_psi: h_psi:vloc : 15.43s CPU 15.62s WALL ( 422 calls) h_psi:vnl : 4.49s CPU 4.48s WALL ( 422 calls) add_vuspsi : 2.52s CPU 2.48s WALL ( 422 calls) General routines calbec : 2.66s CPU 2.71s WALL ( 512 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 17.08s CPU 17.39s WALL ( 164868 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.79s CPU 5.89s WALL ( 165213 calls) PWSCF : 53.91s CPU 55.89s WALL This run was terminated on: 20:51:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=