Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:40:33 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 38 11 2051 1066 161 Max 60 39 12 2055 1090 167 Sum 2129 1373 401 73885 38911 5887 bravais-lattice index = 14 lattice parameter (alat) = 9.3352 a.u. unit-cell volume = 813.5371 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 110.00 number of Kohn-Sham states= 132 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)= 9.335246 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Ga 13.00 69.72300 Ga( 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: 73885 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 38911 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 288, 132) NL pseudopotentials 0.60 Mb ( 144, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2053) G-vector shells 0.00 Mb ( 435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 288, 528) Each subspace H/S matrix 0.27 Mb ( 132, 132) Each matrix 1.10 Mb ( 272, 2, 132) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 109.98919, renormalised to 110.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 43.7 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 = 2.55E-04, avg # of iterations = 4.0 total cpu time spent up to now is 11.2 secs total energy = -1179.42975337 Ry Harris-Foulkes estimate = -1179.62594216 Ry estimated scf accuracy < 0.29215733 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.2 total cpu time spent up to now is 15.4 secs total energy = -1179.49267422 Ry Harris-Foulkes estimate = -1179.53637145 Ry estimated scf accuracy < 0.06494433 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-05, avg # of iterations = 2.8 total cpu time spent up to now is 19.4 secs total energy = -1179.51123131 Ry Harris-Foulkes estimate = -1179.51529489 Ry estimated scf accuracy < 0.00671612 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-06, avg # of iterations = 5.5 total cpu time spent up to now is 24.8 secs total energy = -1179.51308126 Ry Harris-Foulkes estimate = -1179.51336116 Ry estimated scf accuracy < 0.00061257 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-07, avg # of iterations = 3.1 total cpu time spent up to now is 28.9 secs total energy = -1179.51321883 Ry Harris-Foulkes estimate = -1179.51323112 Ry estimated scf accuracy < 0.00003008 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 33.1 secs total energy = -1179.51322565 Ry Harris-Foulkes estimate = -1179.51322566 Ry estimated scf accuracy < 0.00000021 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 4.4 total cpu time spent up to now is 39.7 secs total energy = -1179.51322586 Ry Harris-Foulkes estimate = -1179.51322586 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 2.2 total cpu time spent up to now is 43.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -41.3416 -41.3416 -41.2397 -41.2397 -41.2397 -41.2397 -40.9421 -40.9421 -40.9421 -40.9421 -40.9421 -40.9421 -17.4133 -17.4133 -17.4133 -17.4133 -17.3419 -17.3419 -16.8937 -16.8937 -16.8937 -16.8937 -16.5888 -16.5888 -15.0493 -15.0493 -15.0493 -15.0493 -15.0294 -15.0294 -14.8013 -14.8013 -14.4391 -14.4391 -14.4391 -14.4391 -14.2847 -14.2847 -14.2847 -14.2847 -14.1763 -14.1763 -13.7483 -13.7483 -13.7454 -13.7454 -13.7454 -13.7454 5.0023 5.0023 5.0023 5.0023 5.0135 5.0135 5.0135 5.0135 5.4514 5.4514 5.4514 5.4514 5.4628 5.4628 5.4628 5.4628 5.4657 5.4657 5.4858 5.4858 10.3947 10.3947 12.3322 12.3322 15.0351 15.0351 15.0552 15.0552 15.0552 15.0552 15.5176 15.5176 15.5176 15.5176 15.7242 15.7242 15.7333 15.7333 15.7333 15.7333 15.8500 15.8500 17.1149 17.1149 17.4168 17.4168 17.4168 17.4168 17.4869 17.4869 18.1147 18.1147 18.1231 18.1231 18.1231 18.1231 18.5244 18.5244 18.5244 18.5244 21.0911 21.0911 21.1654 21.1654 21.1654 21.1654 22.2064 22.2064 22.2064 22.2064 22.5519 22.5519 22.5519 22.5519 22.5780 22.5780 22.6372 22.6372 22.6943 22.6943 22.6943 22.6943 23.1606 23.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 4857 PWs) bands (ev): -41.3254 -41.3254 -41.2468 -41.2468 -41.2176 -41.2176 -40.9733 -40.9733 -40.9413 -40.9413 -40.9413 -40.9413 -17.4098 -17.4098 -17.3821 -17.3821 -17.2842 -17.2842 -16.9063 -16.9063 -16.8726 -16.8726 -16.6178 -16.6178 -15.0465 -15.0465 -15.0388 -15.0388 -14.9821 -14.9821 -14.7638 -14.7638 -14.4918 -14.4918 -14.4169 -14.4169 -14.2805 -14.2805 -14.2738 -14.2738 -14.1914 -14.1914 -13.9186 -13.9186 -13.7495 -13.7495 -13.7462 -13.7462 5.0009 5.0009 5.0034 5.0034 5.0109 5.0109 5.0127 5.0127 5.4495 5.4495 5.4533 5.4533 5.4599 5.4599 5.4622 5.4622 5.4662 5.4662 5.4819 5.4819 10.6726 10.6726 12.2043 12.2043 14.9743 14.9743 15.1861 15.1861 15.2036 15.2036 15.3596 15.3596 15.6315 15.6315 15.8727 15.8727 15.8824 15.8824 16.1044 16.1044 16.2645 16.2645 16.7812 16.7812 17.1152 17.1152 17.1375 17.1375 17.2477 17.2477 18.0870 18.0870 18.4170 18.4170 18.4387 18.4387 18.6655 18.6655 18.7081 18.7081 20.8051 20.8051 21.0087 21.0087 21.0332 21.0332 21.7664 21.7664 21.8803 21.8803 22.2716 22.2716 22.3445 22.3445 22.5256 22.5256 22.5264 22.5264 22.8003 22.8003 22.8582 22.8582 22.9274 22.9274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 4869 PWs) bands (ev): -41.2951 -41.2951 -41.2668 -41.2668 -41.1499 -41.1499 -41.0548 -41.0548 -40.9415 -40.9415 -40.9415 -40.9415 -17.4004 -17.4004 -17.3873 -17.3873 -17.0955 -17.0955 -16.9590 -16.9590 -16.8074 -16.8074 -16.7029 -16.7029 -15.0414 -15.0414 -15.0382 -15.0382 -14.7978 -14.7978 -14.6450 -14.6450 -14.6099 -14.6099 -14.3593 -14.3593 -14.3593 -14.3593 -14.2654 -14.2654 -14.2477 -14.2477 -14.2189 -14.2189 -13.7516 -13.7516 -13.7492 -13.7492 4.9973 4.9973 4.9991 4.9991 5.0111 5.0111 5.0121 5.0121 5.4450 5.4450 5.4480 5.4480 5.4608 5.4608 5.4619 5.4619 5.4685 5.4685 5.4745 5.4745 11.3488 11.3488 11.9291 11.9291 14.4401 14.4401 14.7007 14.7007 15.5294 15.5294 15.5527 15.5527 15.8764 15.8764 15.9002 15.9002 16.1935 16.1935 16.2712 16.2712 17.0344 17.0344 17.3028 17.3028 17.3124 17.3124 17.5788 17.5788 17.7223 17.7223 17.9176 17.9176 18.1433 18.1433 18.1699 18.1699 18.5491 18.5491 18.6237 18.6237 19.9580 19.9580 20.9377 20.9377 20.9510 20.9510 21.1545 21.1545 21.4115 21.4115 21.4883 21.4883 22.0205 22.0205 22.0278 22.0278 22.5628 22.5628 22.5927 22.5927 22.6076 22.6076 23.0618 23.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 4871 PWs) bands (ev): -41.3099 -41.3099 -41.2375 -41.2375 -41.2126 -41.2126 -40.9767 -40.9767 -40.9701 -40.9701 -40.9415 -40.9415 -17.3971 -17.3971 -17.3146 -17.3146 -17.2710 -17.2710 -16.9028 -16.9028 -16.8707 -16.8707 -16.6452 -16.6452 -15.0518 -15.0518 -14.9840 -14.9840 -14.9686 -14.9686 -14.7332 -14.7332 -14.4969 -14.4969 -14.4367 -14.4367 -14.2829 -14.2829 -14.2682 -14.2682 -14.1991 -14.1991 -13.9303 -13.9303 -13.9113 -13.9113 -13.7482 -13.7482 5.0004 5.0004 5.0029 5.0029 5.0086 5.0086 5.0108 5.0108 5.4488 5.4488 5.4533 5.4533 5.4580 5.4580 5.4604 5.4604 5.4653 5.4653 5.4782 5.4782 10.9341 10.9341 12.1657 12.1657 14.9268 14.9268 15.2712 15.2712 15.3507 15.3507 15.3635 15.3635 15.6072 15.6072 16.0527 16.0527 16.0721 16.0721 16.3886 16.3886 16.5454 16.5454 16.5782 16.5782 16.8958 16.8958 17.0298 17.0298 17.3786 17.3786 18.1678 18.1678 18.3002 18.3002 18.4926 18.4926 18.6915 18.6915 18.9346 18.9346 20.4131 20.4131 20.7076 20.7076 21.0453 21.0453 21.3190 21.3190 21.8199 21.8199 22.0148 22.0148 22.1612 22.1612 22.2460 22.2460 22.4937 22.4937 22.5815 22.5815 22.6896 22.6896 22.8389 22.8389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 4862 PWs) bands (ev): -41.2837 -41.2837 -41.2460 -41.2460 -41.1511 -41.1511 -41.0558 -41.0558 -40.9731 -40.9731 -40.9415 -40.9415 -17.3954 -17.3954 -17.2970 -17.2970 -17.0923 -17.0923 -16.9506 -16.9506 -16.8199 -16.8199 -16.7248 -16.7248 -15.0542 -15.0542 -14.9676 -14.9676 -14.7823 -14.7823 -14.6352 -14.6352 -14.5891 -14.5891 -14.4000 -14.4000 -14.3597 -14.3597 -14.2904 -14.2904 -14.2404 -14.2404 -14.2041 -14.2041 -13.9225 -13.9225 -13.7498 -13.7498 4.9969 4.9969 4.9985 4.9985 5.0085 5.0085 5.0106 5.0106 5.4432 5.4432 5.4502 5.4502 5.4575 5.4575 5.4602 5.4602 5.4671 5.4671 5.4720 5.4720 11.5543 11.5543 12.0286 12.0286 14.5232 14.5232 14.7653 14.7653 15.4911 15.4911 15.7262 15.7262 15.7670 15.7670 16.1112 16.1112 16.2916 16.2916 16.6390 16.6390 16.8970 16.8970 17.0659 17.0659 17.2323 17.2323 17.5997 17.5997 17.7780 17.7780 18.1429 18.1429 18.1749 18.1749 18.2352 18.2352 18.5999 18.5999 18.9818 18.9818 19.8226 19.8226 20.3542 20.3542 20.7778 20.7778 20.8123 20.8123 20.9943 20.9943 21.3197 21.3197 21.6859 21.6859 21.8985 21.8985 22.1639 22.1639 22.3425 22.3425 22.5256 22.5256 22.9078 22.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0469 0.0469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4855 PWs) bands (ev): -41.2752 -41.2752 -41.1845 -41.1845 -41.1417 -41.1417 -41.0678 -41.0678 -41.0436 -41.0436 -40.9412 -40.9412 -17.3964 -17.3964 -17.1134 -17.1134 -17.0650 -17.0650 -16.9483 -16.9483 -16.8535 -16.8535 -16.7800 -16.7800 -15.0575 -15.0575 -14.7757 -14.7757 -14.7433 -14.7433 -14.5962 -14.5962 -14.5629 -14.5629 -14.4568 -14.4568 -14.3856 -14.3856 -14.3428 -14.3428 -14.3340 -14.3340 -14.1910 -14.1910 -14.1827 -14.1827 -13.7522 -13.7522 4.9942 4.9942 4.9951 4.9951 5.0067 5.0067 5.0102 5.0102 5.4385 5.4385 5.4522 5.4522 5.4536 5.4536 5.4554 5.4554 5.4677 5.4677 5.4692 5.4692 11.9959 11.9959 12.1824 12.1824 14.3910 14.3910 14.5708 14.5708 15.7485 15.7485 15.9180 15.9180 16.1564 16.1564 16.3932 16.3932 16.4915 16.4915 16.6463 16.6463 16.7185 16.7185 16.9012 16.9012 17.3651 17.3651 17.5256 17.5256 18.2204 18.2204 18.4945 18.4945 18.5198 18.5198 18.7982 18.7982 18.9356 18.9356 19.0399 19.0399 19.5148 19.5148 19.6178 19.6178 19.9290 19.9290 20.1750 20.1750 20.5926 20.5926 20.7072 20.7072 21.1710 21.1710 21.3249 21.3249 21.5135 21.5135 22.2315 22.2315 22.3641 22.3641 22.5624 22.5624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4857 PWs) bands (ev): -41.2918 -41.2918 -41.2187 -41.2187 -41.2187 -41.2187 -40.9760 -40.9760 -40.9760 -40.9760 -40.9684 -40.9684 -17.3138 -17.3138 -17.3101 -17.3101 -17.2641 -17.2641 -16.8914 -16.8914 -16.8789 -16.8789 -16.6710 -16.6710 -15.0297 -15.0297 -14.9590 -14.9590 -14.9514 -14.9514 -14.7069 -14.7069 -14.4903 -14.4903 -14.4560 -14.4560 -14.3055 -14.3055 -14.2472 -14.2472 -14.2102 -14.2102 -13.9577 -13.9577 -13.9142 -13.9142 -13.8936 -13.8936 5.0011 5.0011 5.0024 5.0024 5.0065 5.0065 5.0079 5.0079 5.4502 5.4502 5.4515 5.4515 5.4571 5.4571 5.4588 5.4588 5.4632 5.4632 5.4746 5.4746 11.1805 11.1805 12.1756 12.1756 15.0676 15.0676 15.3005 15.3005 15.3192 15.3192 15.5417 15.5417 15.5628 15.5628 16.2377 16.2377 16.2678 16.2678 16.3934 16.3934 16.5666 16.5666 16.7369 16.7369 16.7476 16.7476 17.1458 17.1458 17.4344 17.4344 18.2591 18.2591 18.3722 18.3722 18.4265 18.4265 18.7378 18.7378 18.7831 18.7831 20.1337 20.1337 20.1565 20.1565 21.2706 21.2706 21.3309 21.3309 21.3606 21.3606 21.8723 21.8723 22.1078 22.1078 22.1577 22.1577 22.1729 22.1729 22.4587 22.4587 22.4619 22.4619 22.8839 22.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4854 PWs) bands (ev): -41.2610 -41.2610 -41.2357 -41.2357 -41.1529 -41.1529 -41.0563 -41.0563 -40.9745 -40.9745 -40.9726 -40.9726 -17.3056 -17.3056 -17.2904 -17.2904 -17.0897 -17.0897 -16.9428 -16.9428 -16.8326 -16.8326 -16.7458 -16.7458 -15.0239 -15.0239 -14.9413 -14.9413 -14.7686 -14.7686 -14.6243 -14.6243 -14.5705 -14.5705 -14.4169 -14.4169 -14.3668 -14.3668 -14.3034 -14.3034 -14.2335 -14.2335 -14.2134 -14.2134 -13.9483 -13.9483 -13.8957 -13.8957 4.9972 4.9972 4.9988 4.9988 5.0057 5.0057 5.0079 5.0079 5.4441 5.4441 5.4505 5.4505 5.4554 5.4554 5.4595 5.4595 5.4631 5.4631 5.4689 5.4689 11.7486 11.7486 12.1322 12.1322 14.6997 14.6997 14.8952 14.8952 15.5840 15.5840 15.6915 15.6915 15.9299 15.9299 16.0926 16.0926 16.5254 16.5254 16.6958 16.6958 16.8337 16.8337 17.0469 17.0469 17.1870 17.1870 17.7675 17.7675 17.7965 17.7965 17.9284 17.9284 18.2739 18.2739 18.4095 18.4095 18.6908 18.6908 18.8973 18.8973 19.5255 19.5255 19.7872 19.7872 20.4040 20.4040 20.8047 20.8047 21.2998 21.2998 21.4127 21.4127 21.5616 21.5616 21.6547 21.6547 22.0238 22.0238 22.1441 22.1441 22.3110 22.3110 22.5949 22.5949 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 0.3979 0.3979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4863 PWs) bands (ev): -41.2448 -41.2448 -41.1792 -41.1792 -41.1450 -41.1450 -41.0663 -41.0663 -41.0472 -41.0472 -40.9739 -40.9739 -17.2990 -17.2990 -17.1067 -17.1067 -17.0679 -17.0679 -16.9419 -16.9419 -16.8673 -16.8673 -16.8006 -16.8006 -15.0047 -15.0047 -14.7825 -14.7825 -14.7245 -14.7245 -14.5861 -14.5861 -14.5530 -14.5530 -14.4464 -14.4464 -14.3998 -14.3998 -14.3462 -14.3462 -14.3167 -14.3167 -14.2149 -14.2149 -14.1976 -14.1976 -13.9208 -13.9208 4.9952 4.9952 4.9965 4.9965 5.0031 5.0031 5.0064 5.0064 5.4415 5.4415 5.4515 5.4515 5.4530 5.4530 5.4544 5.4544 5.4621 5.4621 5.4648 5.4648 12.1543 12.1543 12.3010 12.3010 14.6549 14.6549 14.9072 14.9072 15.7820 15.7820 16.0186 16.0186 16.0552 16.0552 16.4744 16.4744 16.5864 16.5864 16.7712 16.7712 16.8256 16.8256 16.8965 16.8965 17.3469 17.3469 17.5665 17.5665 18.1899 18.1899 18.3204 18.3204 18.4651 18.4651 18.5644 18.5644 18.7479 18.7479 18.9342 18.9342 19.1373 19.1373 19.2369 19.2369 19.9968 19.9968 20.3794 20.3794 20.8388 20.8388 20.9699 20.9699 21.1697 21.1697 21.4619 21.4619 21.4805 21.4805 21.8581 21.8581 22.2114 22.2114 22.3115 22.3115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4833 PWs) bands (ev): -41.1750 -41.1750 -41.1547 -41.1547 -41.1547 -41.1547 -41.0615 -41.0615 -41.0615 -41.0615 -41.0510 -41.0510 -17.0970 -17.0970 -17.0877 -17.0877 -17.0693 -17.0693 -16.9245 -16.9245 -16.9119 -16.9119 -16.8682 -16.8682 -14.8721 -14.8721 -14.7477 -14.7477 -14.6814 -14.6814 -14.5628 -14.5628 -14.5404 -14.5404 -14.4278 -14.4278 -14.4240 -14.4240 -14.3940 -14.3940 -14.2897 -14.2897 -14.2864 -14.2864 -14.2356 -14.2356 -14.2170 -14.2170 4.9968 4.9968 4.9968 4.9968 4.9999 4.9999 4.9999 4.9999 5.4470 5.4470 5.4475 5.4475 5.4523 5.4523 5.4531 5.4531 5.4548 5.4548 5.4590 5.4590 12.4630 12.4630 12.5156 12.5156 15.2150 15.2150 15.4466 15.4466 15.4779 15.4779 16.1152 16.1152 16.1173 16.1173 16.5357 16.5357 16.7711 16.7711 16.7869 16.7869 16.8143 16.8143 17.4000 17.4000 17.4182 17.4182 17.4267 17.4267 18.1079 18.1079 18.1283 18.1283 18.4472 18.4472 18.6190 18.6190 18.6930 18.6930 18.8048 18.8048 18.8583 18.8583 18.8871 18.8871 19.8031 19.8031 19.8087 19.8087 21.1712 21.1712 21.1872 21.1872 21.2956 21.2956 21.3176 21.3176 21.5160 21.5160 21.6994 21.6994 21.7459 21.7459 22.0999 22.0999 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 0.1709 0.1709 0.1199 0.1199 0.0000 0.0000 0.0000 0.0000 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 19.7816 ev ! total energy = -1179.51322586 Ry Harris-Foulkes estimate = -1179.51322586 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -255.93687033 Ry hartree contribution = 215.16989260 Ry xc contribution = -204.47333188 Ry ewald contribution = -934.27247999 Ry smearing contrib. (-TS) = -0.00043627 Ry convergence has been achieved in 8 iterations Writing output data file GaMo3.save init_run : 1.51s CPU 1.58s WALL ( 1 calls) electrons : 39.68s CPU 40.19s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.26s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.96s CPU 34.38s WALL ( 9 calls) sum_band : 4.75s CPU 4.80s 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 : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.99s CPU 1.01s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 190 calls) cegterg : 32.88s CPU 33.29s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.86s WALL ( 90 calls) addusdens : 0.45s CPU 0.46s WALL ( 9 calls) Called by *egterg: h_psi : 17.70s CPU 17.98s WALL ( 393 calls) s_psi : 2.82s CPU 2.83s WALL ( 393 calls) g_psi : 0.03s CPU 0.03s WALL ( 293 calls) cdiaghg : 9.98s CPU 10.08s WALL ( 373 calls) cegterg:over : 1.21s CPU 1.25s WALL ( 293 calls) cegterg:upda : 0.90s CPU 0.91s WALL ( 293 calls) cegterg:last : 0.36s CPU 0.39s WALL ( 90 calls) cdiaghg:chol : 0.66s CPU 0.63s WALL ( 373 calls) cdiaghg:inve : 0.44s CPU 0.47s WALL ( 373 calls) cdiaghg:para : 0.86s CPU 0.85s WALL ( 746 calls) Called by h_psi: h_psi:vloc : 13.73s CPU 13.99s WALL ( 393 calls) h_psi:vnl : 3.92s CPU 3.93s WALL ( 393 calls) add_vuspsi : 2.26s CPU 2.23s WALL ( 393 calls) General routines calbec : 2.30s CPU 2.33s WALL ( 483 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 15.42s CPU 15.64s WALL ( 151824 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.10s CPU 5.17s WALL ( 152169 calls) PWSCF : 44.18s CPU 45.60s WALL This run was terminated on: 18:41:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=