Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:23: 2 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 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 54 54 15 1824 1824 269 Max 56 56 16 1827 1827 274 Sum 1969 1969 553 65699 65699 9771 bravais-lattice index = 14 lattice parameter (alat) = 8.7910 a.u. unit-cell volume = 679.3845 (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 = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.791005 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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 Cr 14.00 51.99610 Cr( 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: 65699 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 464, 132) NL pseudopotentials 0.96 Mb ( 232, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1827) G-vector shells 0.00 Mb ( 400) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.74 Mb ( 464, 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= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 109.98608, renormalised to 110.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 37.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.2 secs total energy = -1366.82372271 Ry Harris-Foulkes estimate = -1371.46213148 Ry estimated scf accuracy < 5.91876532 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 4.2 total cpu time spent up to now is 16.9 secs total energy = -1366.60068310 Ry Harris-Foulkes estimate = -1373.07991698 Ry estimated scf accuracy < 15.67022241 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 3.0 total cpu time spent up to now is 22.6 secs total energy = -1369.76881016 Ry Harris-Foulkes estimate = -1369.85031144 Ry estimated scf accuracy < 0.23683956 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 2.5 total cpu time spent up to now is 27.6 secs total energy = -1369.79156554 Ry Harris-Foulkes estimate = -1369.80243019 Ry estimated scf accuracy < 0.02495542 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 5.0 total cpu time spent up to now is 33.9 secs total energy = -1369.79988175 Ry Harris-Foulkes estimate = -1369.80045042 Ry estimated scf accuracy < 0.00175706 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 3.7 total cpu time spent up to now is 39.1 secs total energy = -1369.80006499 Ry Harris-Foulkes estimate = -1369.80011044 Ry estimated scf accuracy < 0.00010509 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-08, avg # of iterations = 5.9 total cpu time spent up to now is 46.3 secs total energy = -1369.80010739 Ry Harris-Foulkes estimate = -1369.80010948 Ry estimated scf accuracy < 0.00000443 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-09, avg # of iterations = 3.5 total cpu time spent up to now is 51.7 secs total energy = -1369.80010856 Ry Harris-Foulkes estimate = -1369.80010874 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 3.6 total cpu time spent up to now is 56.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8217 PWs) bands (ev): -53.9938 -53.9938 -53.9433 -53.9433 -53.9433 -53.9433 -53.7891 -53.7891 -53.7891 -53.7891 -53.7891 -53.7891 -26.2263 -26.2263 -26.2263 -26.2263 -26.1795 -26.1795 -25.9131 -25.9131 -25.9131 -25.9131 -25.7568 -25.7568 -25.2192 -25.2192 -25.2174 -25.2174 -25.2174 -25.2174 -25.1056 -25.1056 -24.9426 -24.9426 -24.9426 -24.9426 -24.8733 -24.8733 -24.8733 -24.8733 -24.8266 -24.8266 -24.6178 -24.6178 -24.6139 -24.6139 -24.6139 -24.6139 2.7639 2.7639 2.7639 2.7639 2.7771 2.7771 2.7771 2.7771 3.2151 3.2151 3.2151 3.2151 3.2220 3.2220 3.2252 3.2252 3.2252 3.2252 3.2596 3.2596 7.5719 7.5719 10.5124 10.5124 13.7099 13.7099 13.7446 13.7446 13.7446 13.7446 14.1030 14.1030 14.1030 14.1030 14.2076 14.2076 14.2426 14.2426 14.2426 14.2426 14.6566 14.6566 14.8446 14.8446 14.8596 14.8596 14.8596 14.8596 15.5719 15.5719 16.1770 16.1770 16.1770 16.1770 16.1836 16.1836 16.4455 16.4455 16.4455 16.4455 18.1145 18.1145 18.1410 18.1410 18.1410 18.1410 18.7288 18.7288 18.7288 18.7288 18.9548 18.9548 18.9548 18.9548 18.9754 18.9754 18.9821 18.9821 19.0120 19.0120 19.0120 19.0120 20.0005 20.0005 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 ( 8205 PWs) bands (ev): -53.9909 -53.9909 -53.9456 -53.9456 -53.9306 -53.9306 -53.8032 -53.8032 -53.7864 -53.7864 -53.7864 -53.7864 -26.2237 -26.2237 -26.2056 -26.2056 -26.1424 -26.1424 -25.9180 -25.9180 -25.9026 -25.9026 -25.7718 -25.7718 -25.2172 -25.2172 -25.2161 -25.2161 -25.1961 -25.1961 -25.0884 -25.0884 -24.9653 -24.9653 -24.9332 -24.9332 -24.8719 -24.8719 -24.8682 -24.8682 -24.8330 -24.8330 -24.6989 -24.6989 -24.6175 -24.6175 -24.6151 -24.6151 2.7638 2.7638 2.7643 2.7643 2.7753 2.7753 2.7754 2.7754 3.2136 3.2136 3.2162 3.2162 3.2228 3.2228 3.2230 3.2230 3.2252 3.2252 3.2540 3.2540 7.8555 7.8555 10.3170 10.3170 13.3755 13.3755 13.5744 13.5744 13.7753 13.7753 13.7973 13.7973 14.3015 14.3015 14.3102 14.3102 14.3263 14.3263 14.6592 14.6592 14.8673 14.8673 14.8677 14.8677 14.8950 14.8950 14.9028 14.9028 15.6586 15.6586 16.1616 16.1616 16.2663 16.2663 16.2686 16.2686 16.4991 16.4991 16.5276 16.5276 17.9652 17.9652 18.0881 18.0881 18.0987 18.0987 18.5183 18.5183 18.5890 18.5890 18.8629 18.8629 18.8852 18.8852 18.9495 18.9495 18.9514 18.9514 19.0966 19.0966 19.1180 19.1180 19.1986 19.1986 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 ( 8221 PWs) bands (ev): -53.9744 -53.9744 -53.9557 -53.9557 -53.8952 -53.8952 -53.8474 -53.8474 -53.7872 -53.7872 -53.7872 -53.7872 -26.2176 -26.2176 -26.2091 -26.2091 -26.0224 -26.0224 -25.9429 -25.9429 -25.8703 -25.8703 -25.8153 -25.8153 -25.2157 -25.2157 -25.2151 -25.2151 -25.1143 -25.1143 -25.0379 -25.0379 -25.0187 -25.0187 -24.9089 -24.9089 -24.9082 -24.9082 -24.8682 -24.8682 -24.8569 -24.8569 -24.8448 -24.8448 -24.6178 -24.6178 -24.6168 -24.6168 2.7628 2.7628 2.7633 2.7633 2.7737 2.7737 2.7739 2.7739 3.2105 3.2105 3.2129 3.2129 3.2228 3.2228 3.2239 3.2239 3.2309 3.2309 3.2419 3.2419 8.6367 8.6367 9.6323 9.6323 12.8171 12.8171 12.9710 12.9710 13.8240 13.8240 13.8334 13.8334 14.3907 14.3907 14.4001 14.4001 14.9049 14.9049 14.9339 14.9339 15.2773 15.2773 15.2816 15.2816 15.2977 15.2977 15.6563 15.6563 15.8609 15.8609 16.0649 16.0649 16.0804 16.0804 16.0820 16.0820 16.3623 16.3623 16.4011 16.4011 17.4761 17.4761 18.0087 18.0087 18.0802 18.0802 18.0873 18.0873 18.3308 18.3308 18.3797 18.3797 18.8095 18.8095 18.8124 18.8124 19.0403 19.0403 19.0497 19.0497 19.1993 19.1993 19.2066 19.2066 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 0.0001 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 k = 0.0000 0.2000 0.2000 ( 8240 PWs) bands (ev): -53.9836 -53.9836 -53.9420 -53.9420 -53.9280 -53.9280 -53.8063 -53.8063 -53.8051 -53.8051 -53.7882 -53.7882 -26.2157 -26.2157 -26.1631 -26.1631 -26.1345 -26.1345 -25.9157 -25.9157 -25.9011 -25.9011 -25.7854 -25.7854 -25.2211 -25.2211 -25.1951 -25.1951 -25.1899 -25.1899 -25.0747 -25.0747 -24.9679 -24.9679 -24.9415 -24.9415 -24.8732 -24.8732 -24.8669 -24.8669 -24.8368 -24.8368 -24.7033 -24.7033 -24.6962 -24.6962 -24.6165 -24.6165 2.7632 2.7632 2.7650 2.7650 2.7733 2.7733 2.7738 2.7738 3.2117 3.2117 3.2161 3.2161 3.2212 3.2212 3.2228 3.2228 3.2266 3.2266 3.2492 3.2492 8.1305 8.1305 10.2389 10.2389 12.9856 12.9856 13.4523 13.4523 13.7521 13.7521 13.8805 13.8805 14.2475 14.2475 14.4109 14.4109 14.5414 14.5414 14.7193 14.7193 14.8749 14.8749 14.9712 14.9712 15.0106 15.0106 15.0832 15.0832 15.7098 15.7098 16.2416 16.2416 16.2681 16.2681 16.2964 16.2964 16.5011 16.5011 16.6326 16.6326 17.7615 17.7615 17.9336 17.9336 18.1061 18.1061 18.2956 18.2956 18.5424 18.5424 18.7332 18.7332 18.7568 18.7568 18.8241 18.8241 18.9640 18.9640 19.0448 19.0448 19.0600 19.0600 19.0950 19.0950 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 ( 8228 PWs) bands (ev): -53.9672 -53.9672 -53.9478 -53.9478 -53.8956 -53.8956 -53.8484 -53.8484 -53.8034 -53.8034 -53.7877 -53.7877 -26.2144 -26.2144 -26.1514 -26.1514 -26.0211 -26.0211 -25.9383 -25.9383 -25.8758 -25.8758 -25.8258 -25.8258 -25.2228 -25.2228 -25.1868 -25.1868 -25.1080 -25.1080 -25.0323 -25.0323 -25.0094 -25.0094 -24.9250 -24.9250 -24.9093 -24.9093 -24.8779 -24.8779 -24.8552 -24.8552 -24.8391 -24.8391 -24.7007 -24.7007 -24.6171 -24.6171 2.7613 2.7613 2.7638 2.7638 2.7716 2.7716 2.7728 2.7728 3.2065 3.2065 3.2152 3.2152 3.2193 3.2193 3.2242 3.2242 3.2315 3.2315 3.2396 3.2396 8.8765 8.8765 9.7681 9.7681 12.5614 12.5614 12.8227 12.8227 13.7534 13.7534 14.0092 14.0092 14.4471 14.4471 14.4957 14.4957 14.8920 14.8920 15.1028 15.1028 15.1606 15.1606 15.1703 15.1703 15.3451 15.3451 15.6992 15.6992 15.7642 15.7642 16.1864 16.1864 16.2003 16.2003 16.2919 16.2919 16.4130 16.4130 16.6051 16.6051 17.3994 17.3994 17.7541 17.7541 17.9112 17.9112 18.0066 18.0066 18.0430 18.0430 18.4297 18.4297 18.5216 18.5216 18.6031 18.6031 18.7649 18.7649 18.9373 18.9373 18.9430 18.9430 19.1338 19.1338 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 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8188 PWs) bands (ev): -53.9624 -53.9624 -53.9120 -53.9120 -53.8911 -53.8911 -53.8511 -53.8511 -53.8387 -53.8387 -53.7843 -53.7843 -26.2146 -26.2146 -26.0311 -26.0311 -26.0079 -26.0079 -25.9370 -25.9370 -25.8906 -25.8906 -25.8548 -25.8548 -25.2238 -25.2238 -25.1047 -25.1047 -25.0914 -25.0914 -25.0133 -25.0133 -24.9975 -24.9975 -24.9496 -24.9496 -24.9213 -24.9213 -24.9008 -24.9008 -24.8969 -24.8969 -24.8349 -24.8349 -24.8308 -24.8308 -24.6180 -24.6180 2.7582 2.7582 2.7621 2.7621 2.7703 2.7703 2.7720 2.7720 3.2008 3.2008 3.2147 3.2147 3.2181 3.2181 3.2215 3.2215 3.2320 3.2320 3.2383 3.2383 9.4773 9.4773 9.9160 9.9160 12.0440 12.0440 12.2563 12.2563 14.1190 14.1190 14.4089 14.4089 14.4557 14.4557 14.7024 14.7024 14.8834 14.8834 15.0223 15.0223 15.0539 15.0539 15.1364 15.1364 15.3465 15.3465 15.5762 15.5762 16.1565 16.1565 16.5272 16.5272 16.5564 16.5564 16.5846 16.5846 16.6402 16.6402 16.8050 16.8050 17.1822 17.1822 17.3325 17.3325 17.4971 17.4971 17.6989 17.6989 17.7319 17.7319 17.8525 17.8525 18.2564 18.2564 18.2656 18.2656 18.3902 18.3902 18.7592 18.7592 18.9522 18.9522 18.9918 18.9918 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 0.7081 0.7081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8199 PWs) bands (ev): -53.9719 -53.9719 -53.9291 -53.9291 -53.9291 -53.9291 -53.8056 -53.8056 -53.8056 -53.8056 -53.8006 -53.8006 -26.1629 -26.1629 -26.1593 -26.1593 -26.1301 -26.1301 -25.9102 -25.9102 -25.9029 -25.9029 -25.7976 -25.7976 -25.2144 -25.2144 -25.1886 -25.1886 -25.1776 -25.1776 -25.0622 -25.0622 -24.9647 -24.9647 -24.9493 -24.9493 -24.8823 -24.8823 -24.8582 -24.8582 -24.8416 -24.8416 -24.7139 -24.7139 -24.6975 -24.6975 -24.6882 -24.6882 2.7633 2.7633 2.7652 2.7652 2.7711 2.7711 2.7720 2.7720 3.2123 3.2123 3.2136 3.2136 3.2192 3.2192 3.2245 3.2245 3.2262 3.2262 3.2445 3.2445 8.3963 8.3963 10.2151 10.2151 13.1678 13.1678 13.1819 13.1819 13.3267 13.3267 14.0815 14.0815 14.1005 14.1005 14.6217 14.6217 14.6281 14.6281 14.7696 14.7696 14.8769 14.8769 15.1286 15.1286 15.1970 15.1970 15.2023 15.2023 15.7769 15.7769 16.3096 16.3096 16.3212 16.3212 16.3383 16.3383 16.5128 16.5128 16.5278 16.5278 17.6270 17.6270 17.6370 17.6370 18.2242 18.2242 18.2936 18.2936 18.3046 18.3046 18.6570 18.6570 18.7580 18.7580 18.7712 18.7712 18.8350 18.8351 18.9205 18.9205 18.9304 18.9304 19.1508 19.1513 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 ( 8204 PWs) bands (ev): -53.9556 -53.9556 -53.9410 -53.9410 -53.8959 -53.8959 -53.8463 -53.8463 -53.8027 -53.8027 -53.8025 -53.8025 -26.1568 -26.1568 -26.1471 -26.1471 -26.0198 -26.0198 -25.9341 -25.9341 -25.8809 -25.8809 -25.8358 -25.8358 -25.2130 -25.2130 -25.1754 -25.1754 -25.1017 -25.1017 -25.0263 -25.0263 -25.0009 -25.0009 -24.9324 -24.9324 -24.9115 -24.9115 -24.8837 -24.8837 -24.8527 -24.8527 -24.8429 -24.8429 -24.7112 -24.7112 -24.6897 -24.6897 2.7615 2.7615 2.7638 2.7638 2.7693 2.7693 2.7709 2.7709 3.2071 3.2071 3.2128 3.2128 3.2190 3.2190 3.2244 3.2244 3.2297 3.2297 3.2359 3.2359 9.1040 9.1040 9.8917 9.8917 12.6061 12.6061 12.7930 12.7930 13.5717 13.5717 13.9251 13.9251 14.4271 14.4271 14.6719 14.6719 14.9266 14.9266 15.0181 15.0181 15.2485 15.2485 15.2783 15.2783 15.3119 15.3119 15.8024 15.8024 15.9232 15.9232 15.9744 15.9744 16.2934 16.2934 16.3890 16.3890 16.5357 16.5357 16.6020 16.6020 17.2418 17.2418 17.4279 17.4279 17.7661 17.7661 17.8178 17.8178 18.2943 18.2943 18.3564 18.3564 18.4743 18.4743 18.5268 18.5268 18.6811 18.6811 18.7650 18.7650 18.9173 18.9173 19.0644 19.0644 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 0.9995 0.9995 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8211 PWs) bands (ev): -53.9477 -53.9477 -53.9097 -53.9097 -53.8937 -53.8937 -53.8524 -53.8524 -53.8418 -53.8418 -53.8019 -53.8019 -26.1525 -26.1525 -26.0285 -26.0285 -26.0096 -26.0096 -25.9338 -25.9338 -25.8970 -25.8970 -25.8636 -25.8636 -25.2049 -25.2049 -25.1088 -25.1088 -25.0822 -25.0822 -25.0080 -25.0080 -24.9929 -24.9929 -24.9458 -24.9458 -24.9267 -24.9267 -24.9028 -24.9028 -24.8901 -24.8901 -24.8451 -24.8451 -24.8381 -24.8381 -24.7003 -24.7003 2.7594 2.7594 2.7624 2.7624 2.7677 2.7677 2.7691 2.7691 3.2040 3.2040 3.2129 3.2129 3.2179 3.2179 3.2212 3.2212 3.2289 3.2289 3.2322 3.2322 9.6585 9.6585 10.0304 10.0304 12.3252 12.3252 12.4547 12.4547 13.7280 13.7280 14.0960 14.0960 14.4126 14.4126 14.8570 14.8570 14.9990 14.9990 15.0114 15.0114 15.1321 15.1321 15.2951 15.2951 15.4878 15.4878 15.6329 15.6329 16.1398 16.1398 16.3181 16.3181 16.4603 16.4603 16.5881 16.5881 16.6532 16.6532 16.6764 16.6764 16.9759 16.9759 17.0588 17.0588 17.4307 17.4307 17.5614 17.5614 17.9450 17.9450 18.1874 18.1874 18.2245 18.2245 18.3676 18.3676 18.3772 18.3772 18.6076 18.6076 18.8469 18.8469 18.8733 18.8733 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8207 PWs) bands (ev): -53.9092 -53.9092 -53.8992 -53.8992 -53.8992 -53.8992 -53.8486 -53.8486 -53.8486 -53.8486 -53.8425 -53.8425 -26.0239 -26.0239 -26.0216 -26.0216 -26.0091 -26.0091 -25.9253 -25.9253 -25.9185 -25.9185 -25.8966 -25.8966 -25.1506 -25.1506 -25.0931 -25.0931 -25.0624 -25.0624 -24.9959 -24.9959 -24.9862 -24.9862 -24.9394 -24.9394 -24.9368 -24.9368 -24.9246 -24.9246 -24.8790 -24.8790 -24.8778 -24.8778 -24.8556 -24.8556 -24.8480 -24.8480 2.7613 2.7613 2.7617 2.7617 2.7645 2.7645 2.7646 2.7646 3.2101 3.2101 3.2106 3.2106 3.2168 3.2168 3.2197 3.2197 3.2222 3.2222 3.2245 3.2245 10.0515 10.0515 10.2101 10.2101 12.7634 12.7634 13.0704 13.0704 13.0836 13.0836 13.9378 13.9378 13.9559 13.9559 14.4463 14.4463 15.2368 15.2368 15.2908 15.2908 15.2913 15.2913 15.6591 15.6591 15.7024 15.7024 15.7123 15.7123 16.1121 16.1121 16.1203 16.1203 16.4564 16.4564 16.5868 16.5868 16.5979 16.5979 16.6105 16.6105 16.7997 16.7997 16.8125 16.8125 17.1667 17.1667 17.1678 17.1678 18.1986 18.1986 18.2021 18.2021 18.2151 18.2151 18.3256 18.3256 18.4658 18.4658 18.4675 18.4675 18.5059 18.5059 18.8873 18.8873 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 the Fermi energy is 17.3446 ev ! total energy = -1369.80010865 Ry Harris-Foulkes estimate = -1369.80010866 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -497.25812480 Ry hartree contribution = 325.52937323 Ry xc contribution = -205.95897371 Ry ewald contribution = -992.11222080 Ry smearing contrib. (-TS) = -0.00016257 Ry convergence has been achieved in 9 iterations Writing output data file Cr3Ga.save init_run : 1.97s CPU 2.21s WALL ( 1 calls) electrons : 52.89s CPU 53.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 1.73s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 46.69s CPU 47.22s WALL ( 9 calls) sum_band : 5.30s CPU 5.36s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.91s CPU 0.91s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 190 calls) cegterg : 44.93s CPU 45.31s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.26s WALL ( 90 calls) addusdens : 0.20s CPU 0.21s WALL ( 9 calls) Called by *egterg: h_psi : 26.18s CPU 26.44s WALL ( 444 calls) s_psi : 1.82s CPU 1.79s WALL ( 444 calls) g_psi : 0.07s CPU 0.06s WALL ( 344 calls) cdiaghg : 12.28s CPU 12.43s WALL ( 434 calls) cegterg:over : 2.10s CPU 2.08s WALL ( 344 calls) cegterg:upda : 1.88s CPU 1.85s WALL ( 344 calls) cegterg:last : 0.65s CPU 0.63s WALL ( 90 calls) cdiaghg:chol : 0.74s CPU 0.78s WALL ( 434 calls) cdiaghg:inve : 0.55s CPU 0.59s WALL ( 434 calls) cdiaghg:para : 1.08s CPU 1.06s WALL ( 868 calls) Called by h_psi: h_psi:vloc : 21.04s CPU 21.32s WALL ( 444 calls) h_psi:vnl : 5.07s CPU 5.03s WALL ( 444 calls) add_vuspsi : 2.71s CPU 2.72s WALL ( 444 calls) General routines calbec : 3.16s CPU 3.11s WALL ( 534 calls) fft : 0.05s CPU 0.06s WALL ( 186 calls) fftw : 23.50s CPU 23.87s WALL ( 158196 calls) Parallel routines fft_scatter : 7.79s CPU 8.03s WALL ( 158382 calls) PWSCF : 57.69s CPU 59.61s WALL This run was terminated on: 17:24: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=