Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:50:49 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 58 38 10 2020 1048 158 Max 59 39 11 2025 1068 161 Sum 2093 1369 385 72743 38161 5743 bravais-lattice index = 14 lattice parameter (alat) = 9.2842 a.u. unit-cell volume = 800.2705 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 50.0000 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)= 9.284224 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 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: 72743 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 38161 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 280, 110) NL pseudopotentials 0.58 Mb ( 140, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2022) G-vector shells 0.00 Mb ( 424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 280, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.91 Mb ( 272, 2, 110) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 91.99351, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 43.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 4.7 total cpu time spent up to now is 11.6 secs total energy = -860.38180271 Ry Harris-Foulkes estimate = -860.50787851 Ry estimated scf accuracy < 0.21508945 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.2 total cpu time spent up to now is 15.0 secs total energy = -860.42214782 Ry Harris-Foulkes estimate = -860.42788537 Ry estimated scf accuracy < 0.00988572 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 6.5 total cpu time spent up to now is 20.6 secs total energy = -860.42438467 Ry Harris-Foulkes estimate = -860.42540054 Ry estimated scf accuracy < 0.00193929 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 5.3 total cpu time spent up to now is 24.8 secs total energy = -860.42487186 Ry Harris-Foulkes estimate = -860.42504562 Ry estimated scf accuracy < 0.00038537 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 3.0 total cpu time spent up to now is 28.1 secs total energy = -860.42494805 Ry Harris-Foulkes estimate = -860.42494857 Ry estimated scf accuracy < 0.00000145 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 5.5 total cpu time spent up to now is 33.3 secs total energy = -860.42495042 Ry Harris-Foulkes estimate = -860.42495055 Ry estimated scf accuracy < 0.00000031 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 36.7 secs total energy = -860.42495049 Ry Harris-Foulkes estimate = -860.42495050 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 2.8 total cpu time spent up to now is 39.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -41.6507 -41.6507 -41.5410 -41.5410 -41.5410 -41.5410 -41.2264 -41.2264 -41.2264 -41.2264 -41.2264 -41.2264 -17.7360 -17.7360 -17.7360 -17.7360 -17.6596 -17.6596 -17.2067 -17.2067 -17.2067 -17.2067 -16.8796 -16.8796 -15.3665 -15.3665 -15.3665 -15.3665 -15.3480 -15.3480 -15.1402 -15.1402 -14.7531 -14.7531 -14.7531 -14.7531 -14.5921 -14.5921 -14.5921 -14.5921 -14.4772 -14.4772 -14.0028 -14.0028 -13.9997 -13.9997 -13.9997 -13.9997 9.1507 9.1507 10.7485 10.7485 14.3230 14.3230 14.3230 14.3230 14.3305 14.3305 14.7502 14.7502 14.7502 14.7502 14.7655 14.7655 15.0117 15.0117 15.0117 15.0117 15.4727 15.4727 16.5841 16.5841 16.5841 16.5841 16.6776 16.6776 16.6954 16.6954 17.4612 17.4612 17.4906 17.4906 17.4906 17.4906 18.0690 18.0690 18.0690 18.0690 20.7806 20.7806 20.8547 20.8547 20.8547 20.8547 21.5899 21.5899 21.9295 21.9295 21.9295 21.9295 22.1532 22.1532 22.1532 22.1532 22.2210 22.2210 22.2422 22.2443 22.2677 22.2677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4797 PWs) bands (ev): -41.6338 -41.6338 -41.5489 -41.5489 -41.5181 -41.5181 -41.2601 -41.2601 -41.2265 -41.2265 -41.2265 -41.2265 -17.7327 -17.7327 -17.7033 -17.7033 -17.5997 -17.5997 -17.2184 -17.2184 -17.1840 -17.1840 -16.9099 -16.9099 -15.3639 -15.3639 -15.3568 -15.3568 -15.3005 -15.3005 -15.0992 -15.0992 -14.8091 -14.8091 -14.7301 -14.7301 -14.5875 -14.5875 -14.5810 -14.5810 -14.4937 -14.4937 -14.1838 -14.1838 -14.0040 -14.0040 -14.0006 -14.0006 9.3993 9.3993 10.6660 10.6660 14.1270 14.1270 14.4435 14.4435 14.4441 14.4441 14.6878 14.6878 14.8937 14.8937 14.9022 14.9022 14.9220 14.9220 15.5828 15.5828 15.8275 15.8275 16.0914 16.0914 16.4056 16.4056 16.4393 16.4393 16.8029 16.8029 17.4566 17.4566 17.6674 17.6674 17.6768 17.6768 18.1740 18.1740 18.2570 18.2570 20.2086 20.2086 20.6076 20.6076 20.6321 20.6321 21.4530 21.4530 21.5665 21.5665 21.7142 21.7142 21.8202 21.8202 21.8835 21.8835 22.1199 22.1199 22.1330 22.1330 22.2712 22.2712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4801 PWs) bands (ev): -41.6010 -41.6010 -41.5706 -41.5706 -41.4466 -41.4466 -41.3464 -41.3464 -41.2266 -41.2266 -41.2266 -41.2266 -17.7230 -17.7230 -17.7090 -17.7090 -17.4045 -17.4045 -17.2686 -17.2686 -17.1131 -17.1131 -16.9996 -16.9996 -15.3588 -15.3588 -15.3559 -15.3559 -15.1172 -15.1172 -14.9663 -14.9663 -14.9328 -14.9328 -14.6695 -14.6695 -14.6604 -14.6604 -14.5622 -14.5622 -14.5533 -14.5533 -14.5229 -14.5229 -14.0059 -14.0059 -14.0035 -14.0035 9.9800 9.9800 10.4527 10.4527 13.6167 13.6167 13.9409 13.9409 14.6925 14.6925 14.6963 14.6963 15.0268 15.0268 15.0303 15.0303 15.7479 15.7479 15.7484 15.7484 16.2282 16.2282 16.6021 16.6021 16.6055 16.6055 17.0672 17.0672 17.1947 17.1947 17.3294 17.3294 17.3430 17.3430 17.3597 17.3597 17.9404 17.9404 18.1262 18.1262 19.3288 19.3288 20.4851 20.4851 20.5062 20.5062 20.7624 20.7624 21.1059 21.1059 21.1832 21.1832 21.2762 21.2762 21.2969 21.2969 21.6381 21.6381 22.0785 22.0785 22.1860 22.1860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4777 PWs) bands (ev): -41.6172 -41.6172 -41.5391 -41.5391 -41.5123 -41.5123 -41.2636 -41.2636 -41.2568 -41.2568 -41.2264 -41.2264 -17.7193 -17.7193 -17.6324 -17.6324 -17.5860 -17.5860 -17.2136 -17.2136 -17.1808 -17.1808 -16.9384 -16.9384 -15.3705 -15.3705 -15.3007 -15.3007 -15.2858 -15.2858 -15.0664 -15.0664 -14.8145 -14.8145 -14.7513 -14.7513 -14.5897 -14.5897 -14.5748 -14.5748 -14.5017 -14.5017 -14.1956 -14.1956 -14.1758 -14.1758 -14.0024 -14.0024 9.6305 9.6305 10.6437 10.6437 14.0764 14.0764 14.3651 14.3651 14.5184 14.5184 14.5744 14.5744 15.0252 15.0252 15.0688 15.0688 15.2550 15.2550 15.8898 15.8898 15.9585 15.9585 16.0796 16.0796 16.2415 16.2415 16.2788 16.2788 16.8896 16.8896 17.5513 17.5513 17.6688 17.6688 17.7060 17.7060 18.1979 18.1979 18.3482 18.3482 19.7396 19.7396 20.2649 20.2649 20.5676 20.5676 20.9640 20.9640 21.4181 21.4181 21.4762 21.4762 21.5353 21.5353 21.7428 21.7428 21.8690 21.8690 21.9223 21.9223 22.1778 22.1778 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 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4778 PWs) bands (ev): -41.5888 -41.5888 -41.5486 -41.5486 -41.4479 -41.4479 -41.3473 -41.3473 -41.2601 -41.2601 -41.2264 -41.2264 -17.7177 -17.7177 -17.6140 -17.6140 -17.4009 -17.4009 -17.2591 -17.2591 -17.1252 -17.1252 -17.0222 -17.0222 -15.3732 -15.3732 -15.2832 -15.2832 -15.0985 -15.0985 -14.9579 -14.9579 -14.9109 -14.9109 -14.7133 -14.7133 -14.6593 -14.6593 -14.5950 -14.5950 -14.5400 -14.5400 -14.5063 -14.5063 -14.1874 -14.1874 -14.0039 -14.0039 10.1554 10.1554 10.5367 10.5367 13.6895 13.6895 13.9171 13.9171 14.6069 14.6069 14.8589 14.8589 15.0850 15.0850 15.2344 15.2344 15.7452 15.7452 16.1445 16.1445 16.2866 16.2866 16.3241 16.3241 16.3666 16.3666 16.9372 16.9372 17.2275 17.2275 17.5421 17.5421 17.5627 17.5627 17.5849 17.5849 18.0071 18.0071 18.3189 18.3189 19.1854 19.1854 19.8887 19.8887 20.1804 20.1804 20.3480 20.3480 20.5358 20.5358 20.6033 20.6033 21.1851 21.1851 21.5377 21.5377 21.5880 21.5880 21.7605 21.7605 22.1577 22.1577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4770 PWs) bands (ev): -41.5794 -41.5794 -41.4839 -41.4839 -41.4381 -41.4381 -41.3603 -41.3603 -41.3345 -41.3345 -41.2263 -41.2263 -17.7192 -17.7192 -17.4224 -17.4224 -17.3718 -17.3718 -17.2542 -17.2542 -17.1554 -17.1554 -17.0823 -17.0823 -15.3769 -15.3769 -15.0877 -15.0877 -15.0523 -15.0523 -14.9200 -14.9200 -14.8825 -14.8825 -14.7746 -14.7746 -14.6823 -14.6823 -14.6467 -14.6467 -14.6318 -14.6318 -14.4915 -14.4915 -14.4776 -14.4776 -14.0061 -14.0061 10.5155 10.5155 10.6602 10.6602 13.4703 13.4703 13.8072 13.8072 14.9212 14.9212 15.2600 15.2600 15.3015 15.3015 15.5483 15.5483 15.6451 15.6451 15.9728 15.9728 16.0075 16.0075 16.0218 16.0218 16.6584 16.6584 17.1410 17.1410 17.6921 17.6921 17.9790 17.9790 18.0312 18.0312 18.1379 18.1379 18.2492 18.2492 18.3817 18.3817 18.7974 18.7974 19.0705 19.0705 19.4603 19.4603 19.4846 19.4846 20.0858 20.0858 20.1538 20.1538 20.6326 20.6326 20.9143 20.9143 21.0290 21.0290 21.7752 21.7752 21.8887 21.8887 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 0.0000 0.0000 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 ( 4800 PWs) bands (ev): -41.5982 -41.5982 -41.5193 -41.5193 -41.5193 -41.5193 -41.2634 -41.2634 -41.2634 -41.2634 -41.2551 -41.2551 -17.6321 -17.6321 -17.6276 -17.6276 -17.5790 -17.5790 -17.2019 -17.2019 -17.1874 -17.1874 -16.9652 -16.9652 -15.3498 -15.3498 -15.2760 -15.2760 -15.2660 -15.2660 -15.0387 -15.0387 -14.8085 -14.8085 -14.7710 -14.7710 -14.6143 -14.6143 -14.5521 -14.5521 -14.5135 -14.5135 -14.2243 -14.2243 -14.1787 -14.1787 -14.1573 -14.1573 9.8454 9.8454 10.6575 10.6575 14.1302 14.1302 14.4006 14.4006 14.4406 14.4406 14.7525 14.7525 14.7599 14.7599 15.5296 15.5296 15.5548 15.5548 15.6028 15.6028 16.1611 16.1611 16.2486 16.2486 16.2708 16.2708 16.2821 16.2821 16.9300 16.9300 17.6401 17.6401 17.6685 17.6685 17.6909 17.6909 18.1784 18.1784 18.1971 18.1971 19.5206 19.5206 19.5497 19.5497 20.8320 20.8320 20.8747 20.8747 20.9665 20.9665 21.3177 21.3177 21.5092 21.5092 21.5477 21.5477 21.6619 21.6619 21.8525 21.8525 21.8669 21.8669 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4785 PWs) bands (ev): -41.5650 -41.5650 -41.5377 -41.5377 -41.4497 -41.4497 -41.3483 -41.3483 -41.2616 -41.2616 -41.2594 -41.2594 -17.6233 -17.6233 -17.6071 -17.6071 -17.3981 -17.3981 -17.2505 -17.2505 -17.1376 -17.1376 -17.0437 -17.0437 -15.3439 -15.3439 -15.2556 -15.2556 -15.0823 -15.0823 -14.9481 -14.9481 -14.8919 -14.8919 -14.7297 -14.7297 -14.6708 -14.6708 -14.6046 -14.6046 -14.5345 -14.5345 -14.5155 -14.5155 -14.2143 -14.2143 -14.1591 -14.1591 10.3196 10.3196 10.6249 10.6249 13.8216 13.8216 14.0258 14.0258 14.6394 14.6394 14.8302 14.8302 15.1437 15.1437 15.3596 15.3596 15.9241 15.9241 16.0787 16.0787 16.3158 16.3158 16.3581 16.3581 16.4784 16.4784 17.0685 17.0685 17.1159 17.1159 17.3197 17.3197 17.7232 17.7232 17.8261 17.8261 18.0462 18.0462 18.1823 18.1823 18.9239 18.9239 19.2047 19.2047 19.8017 19.8017 20.2591 20.2591 20.7797 20.7797 20.9434 20.9434 21.0920 21.0920 21.2131 21.2131 21.3803 21.3803 21.5829 21.5829 21.8738 21.8738 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 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 k = 0.2000 0.4000 0.4000 ( 4779 PWs) bands (ev): -41.5472 -41.5472 -41.4784 -41.4784 -41.4415 -41.4415 -41.3587 -41.3587 -41.3381 -41.3381 -41.2610 -41.2610 -17.6165 -17.6165 -17.4154 -17.4154 -17.3749 -17.3749 -17.2477 -17.2477 -17.1698 -17.1698 -17.1021 -17.1021 -15.3239 -15.3239 -15.0936 -15.0936 -15.0325 -15.0325 -14.9100 -14.9100 -14.8741 -14.8741 -14.7601 -14.7601 -14.7024 -14.7024 -14.6423 -14.6423 -14.6189 -14.6189 -14.5166 -14.5166 -14.4924 -14.4924 -14.1848 -14.1848 10.6484 10.6484 10.7623 10.7623 13.7263 13.7263 14.0733 14.0733 14.8765 14.8765 15.1496 15.1496 15.2220 15.2220 15.6623 15.6623 15.7621 15.7621 15.9999 15.9999 16.1902 16.1902 16.3958 16.3958 16.5984 16.5984 17.1397 17.1397 17.6436 17.6436 17.7098 17.7098 17.8863 17.8863 17.9109 17.9109 18.2034 18.2034 18.2483 18.2483 18.4985 18.4985 18.6252 18.6252 19.3286 19.3286 19.7024 19.7024 20.3368 20.3368 20.4218 20.4218 20.6458 20.6458 21.0101 21.0101 21.1524 21.1524 21.4553 21.4553 21.7191 21.7191 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 0.1604 0.1604 0.0000 0.0000 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 ( 4764 PWs) bands (ev): -41.4738 -41.4738 -41.4523 -41.4523 -41.4523 -41.4523 -41.3536 -41.3536 -41.3535 -41.3535 -41.3424 -41.3424 -17.4051 -17.4051 -17.3952 -17.3952 -17.3766 -17.3766 -17.2305 -17.2305 -17.2148 -17.2148 -17.1691 -17.1691 -15.1887 -15.1887 -15.0565 -15.0565 -14.9863 -14.9863 -14.8872 -14.8872 -14.8631 -14.8631 -14.7334 -14.7334 -14.7264 -14.7264 -14.6960 -14.6960 -14.5893 -14.5893 -14.5892 -14.5892 -14.5307 -14.5307 -14.5068 -14.5068 10.8993 10.8993 10.9402 10.9402 14.2866 14.2866 14.4908 14.4908 14.5416 14.5416 15.1567 15.1567 15.1773 15.1773 15.5215 15.5215 16.1635 16.1635 16.1734 16.1734 16.2084 16.2084 16.7187 16.7187 16.7416 16.7416 16.9274 16.9274 17.6854 17.6854 17.6987 17.6987 17.9046 17.9046 17.9554 17.9554 18.0314 18.0314 18.1301 18.1301 18.1850 18.1850 18.2351 18.2351 19.0942 19.0942 19.0972 19.0972 20.7246 20.7246 20.7526 20.7526 20.7699 20.7699 21.0219 21.0219 21.1274 21.1274 21.3942 21.3942 21.4436 21.4436 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 0.0000 0.0000 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 19.6799 ev ! total energy = -860.42495050 Ry Harris-Foulkes estimate = -860.42495050 Ry estimated scf accuracy < 8.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -161.94097367 Ry hartree contribution = 135.51283387 Ry xc contribution = -129.80608715 Ry ewald contribution = -704.19054111 Ry smearing contrib. (-TS) = -0.00018244 Ry convergence has been achieved in 8 iterations Writing output data file SiMo3.save init_run : 1.30s CPU 1.39s WALL ( 1 calls) electrons : 34.44s CPU 36.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.07s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.34s CPU 29.74s WALL ( 9 calls) sum_band : 4.15s CPU 4.19s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.96s CPU 1.00s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 190 calls) cegterg : 28.32s CPU 28.67s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.85s WALL ( 90 calls) addusdens : 0.46s CPU 0.45s WALL ( 9 calls) Called by *egterg: h_psi : 15.10s CPU 15.27s WALL ( 451 calls) s_psi : 2.27s CPU 2.33s WALL ( 451 calls) g_psi : 0.04s CPU 0.03s WALL ( 351 calls) cdiaghg : 9.08s CPU 9.18s WALL ( 431 calls) cegterg:over : 1.03s CPU 1.01s WALL ( 351 calls) cegterg:upda : 0.82s CPU 0.84s WALL ( 351 calls) cegterg:last : 0.27s CPU 0.28s WALL ( 90 calls) cdiaghg:chol : 0.60s CPU 0.56s WALL ( 431 calls) cdiaghg:inve : 0.36s CPU 0.42s WALL ( 431 calls) cdiaghg:para : 0.78s CPU 0.76s WALL ( 862 calls) Called by h_psi: h_psi:vloc : 11.69s CPU 11.85s WALL ( 451 calls) h_psi:vnl : 3.37s CPU 3.38s WALL ( 451 calls) add_vuspsi : 1.87s CPU 1.87s WALL ( 451 calls) General routines calbec : 2.02s CPU 2.04s WALL ( 541 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 12.94s CPU 13.16s WALL ( 130184 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.21s CPU 4.20s WALL ( 130529 calls) PWSCF : 38.48s CPU 41.69s WALL This run was terminated on: 20:51:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=