Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:50:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 38 11 2057 1076 161 Max 60 39 12 2061 1092 167 Sum 2129 1373 401 74125 38911 5887 bravais-lattice index = 14 lattice parameter (alat) = 9.3390 a.u. unit-cell volume = 814.5256 (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)= 9.339026 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Mo 14.00 95.94000 Mo( 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: 74125 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 0.48 Mb ( 288, 110) NL pseudopotentials 0.52 Mb ( 144, 236) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2059) G-vector shells 0.00 Mb ( 435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 288, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.79 Mb ( 236, 2, 110) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 91.99029, renormalised to 92.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 30.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 3.3 total cpu time spent up to now is 8.5 secs total energy = -856.56793993 Ry Harris-Foulkes estimate = -856.68608810 Ry estimated scf accuracy < 0.18842349 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 3.2 total cpu time spent up to now is 12.3 secs total energy = -856.57240942 Ry Harris-Foulkes estimate = -856.64541793 Ry estimated scf accuracy < 0.12888087 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.8 secs total energy = -856.60326780 Ry Harris-Foulkes estimate = -856.63398867 Ry estimated scf accuracy < 0.09079038 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-05, avg # of iterations = 2.9 total cpu time spent up to now is 18.8 secs total energy = -856.61746339 Ry Harris-Foulkes estimate = -856.61765147 Ry estimated scf accuracy < 0.00054704 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.95E-07, avg # of iterations = 7.2 total cpu time spent up to now is 24.8 secs total energy = -856.61836157 Ry Harris-Foulkes estimate = -856.61849704 Ry estimated scf accuracy < 0.00043538 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-07, avg # of iterations = 2.3 total cpu time spent up to now is 27.3 secs total energy = -856.61836307 Ry Harris-Foulkes estimate = -856.61839270 Ry estimated scf accuracy < 0.00006476 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-08, avg # of iterations = 4.0 total cpu time spent up to now is 31.1 secs total energy = -856.61838931 Ry Harris-Foulkes estimate = -856.61839700 Ry estimated scf accuracy < 0.00002720 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 2.2 total cpu time spent up to now is 33.7 secs total energy = -856.61839054 Ry Harris-Foulkes estimate = -856.61839159 Ry estimated scf accuracy < 0.00000273 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 4.1 total cpu time spent up to now is 37.5 secs total energy = -856.61839161 Ry Harris-Foulkes estimate = -856.61839178 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -40.8929 -40.8929 -40.7894 -40.7894 -40.7894 -40.7894 -40.4881 -40.4881 -40.4880 -40.4880 -40.4880 -40.4880 -17.0105 -17.0105 -17.0105 -17.0105 -16.9354 -16.9354 -16.4800 -16.4800 -16.4800 -16.4800 -16.1707 -16.1707 -14.6618 -14.6618 -14.6618 -14.6618 -14.6387 -14.6387 -14.4040 -14.4040 -14.0368 -14.0368 -14.0368 -14.0368 -13.9064 -13.9064 -13.9064 -13.9064 -13.7922 -13.7922 -13.3303 -13.3303 -13.3189 -13.3189 -13.3189 -13.3189 13.1106 13.1106 15.0809 15.0809 15.0809 15.0809 15.6688 15.6688 15.7007 15.7007 15.7007 15.7007 16.2100 16.2100 16.7814 16.7814 16.9516 16.9516 16.9969 16.9969 16.9969 16.9969 17.1867 17.1867 17.5089 17.5089 17.5524 17.5524 17.5524 17.5524 18.2367 18.2367 18.2367 18.2367 19.3375 19.3375 19.3595 19.3595 19.3595 19.3595 19.4578 19.4578 19.4578 19.4578 20.8612 20.8612 20.8612 20.8612 20.9175 20.9175 21.3251 21.3252 21.3986 21.3986 21.3986 21.3986 21.8259 21.8259 21.8259 21.8259 21.9530 21.9530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4869 PWs) bands (ev): -40.8761 -40.8761 -40.7959 -40.7959 -40.7670 -40.7670 -40.5198 -40.5198 -40.4875 -40.4875 -40.4874 -40.4874 -17.0045 -17.0045 -16.9769 -16.9769 -16.8777 -16.8777 -16.4945 -16.4945 -16.4611 -16.4611 -16.2015 -16.2015 -14.6566 -14.6566 -14.6486 -14.6486 -14.5904 -14.5904 -14.3679 -14.3679 -14.0967 -14.0967 -14.0171 -14.0171 -13.8967 -13.8967 -13.8932 -13.8932 -13.8062 -13.8062 -13.4991 -13.4991 -13.3299 -13.3299 -13.3215 -13.3215 13.4835 13.4835 14.8704 14.8704 15.4322 15.4322 15.6011 15.6011 15.7851 15.7851 15.8110 15.8110 16.3627 16.3627 16.6977 16.6977 16.7127 16.7127 16.8517 16.8517 17.0022 17.0022 17.1011 17.1011 17.1558 17.1558 17.7062 17.7062 17.7279 17.7279 18.1308 18.1308 18.6154 18.6154 18.9311 18.9311 19.3941 19.3941 19.4091 19.4091 19.7382 19.7382 19.9705 19.9705 20.2549 20.2549 20.2678 20.2678 20.6628 20.6628 21.1284 21.1284 21.5058 21.5058 21.5714 21.5714 21.6872 21.6872 22.1325 22.1330 22.1907 22.1944 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -40.8439 -40.8439 -40.8151 -40.8151 -40.6986 -40.6986 -40.6023 -40.6023 -40.4879 -40.4879 -40.4879 -40.4879 -16.9914 -16.9914 -16.9785 -16.9785 -16.6885 -16.6885 -16.5508 -16.5508 -16.3980 -16.3980 -16.2906 -16.2906 -14.6477 -14.6477 -14.6442 -14.6442 -14.4059 -14.4059 -14.2467 -14.2467 -14.2218 -14.2218 -13.9647 -13.9647 -13.9554 -13.9554 -13.8686 -13.8686 -13.8634 -13.8634 -13.8334 -13.8334 -13.3324 -13.3324 -13.3277 -13.3277 14.4127 14.4127 14.7737 14.7737 15.3367 15.3367 15.4619 15.4619 15.9939 15.9939 16.0250 16.0250 16.3026 16.3026 16.3198 16.3198 16.3612 16.3612 16.5409 16.5409 17.0458 17.0458 17.0979 17.0979 17.3571 17.3571 17.9803 17.9803 17.9818 17.9818 18.4484 18.4484 18.7498 18.7498 19.1825 19.1825 19.5535 19.5535 19.5703 19.5703 19.8133 19.8133 19.9330 19.9330 19.9723 19.9723 20.0373 20.0373 20.3649 20.3649 20.8636 20.8636 20.8959 20.8959 21.5332 21.5332 21.6301 21.6301 21.7815 21.7815 22.0469 22.0469 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 0.7765 0.7765 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -40.8596 -40.8596 -40.7861 -40.7861 -40.7616 -40.7616 -40.5231 -40.5231 -40.5168 -40.5168 -40.4879 -40.4879 -16.9897 -16.9897 -16.9095 -16.9095 -16.8623 -16.8623 -16.4928 -16.4928 -16.4608 -16.4608 -16.2306 -16.2306 -14.6597 -14.6597 -14.5940 -14.5940 -14.5731 -14.5731 -14.3393 -14.3393 -14.1049 -14.1049 -14.0409 -14.0409 -13.8976 -13.8976 -13.8828 -13.8828 -13.8136 -13.8136 -13.5111 -13.5111 -13.4938 -13.4938 -13.3272 -13.3272 13.8391 13.8391 15.0237 15.0237 15.2614 15.2614 15.7926 15.7926 15.8298 15.8298 15.8739 15.8739 16.3873 16.3873 16.4502 16.4502 16.6019 16.6019 16.7332 16.7332 17.0597 17.0597 17.2331 17.2331 17.2456 17.2456 17.6357 17.6357 18.0516 18.0516 18.2982 18.2982 18.3070 18.3070 18.8154 18.8154 19.1130 19.1130 19.5009 19.5009 19.6868 19.6868 19.8718 19.8718 20.0579 20.0579 20.2377 20.2377 20.9904 20.9904 21.1688 21.1688 21.4128 21.4128 21.6737 21.6737 21.7140 21.7140 21.7590 21.7590 21.8763 21.8763 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 0.0452 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4870 PWs) bands (ev): -40.8319 -40.8319 -40.7941 -40.7941 -40.6997 -40.6997 -40.6032 -40.6032 -40.5199 -40.5199 -40.4881 -40.4881 -16.9842 -16.9842 -16.8881 -16.8881 -16.6845 -16.6845 -16.5428 -16.5428 -16.4119 -16.4119 -16.3139 -16.3139 -14.6576 -14.6576 -14.5727 -14.5727 -14.3884 -14.3884 -14.2405 -14.2405 -14.2024 -14.2024 -14.0072 -14.0072 -13.9572 -13.9572 -13.8978 -13.8978 -13.8495 -13.8495 -13.8175 -13.8175 -13.5056 -13.5056 -13.3310 -13.3310 14.7059 14.7059 14.9770 14.9770 15.3483 15.3483 15.6525 15.6525 15.7345 15.7345 15.7508 15.7508 16.3181 16.3181 16.4419 16.4419 16.6059 16.6059 16.6465 16.6465 17.2614 17.2614 17.3634 17.3634 17.3902 17.3902 17.6343 17.6343 18.3159 18.3159 18.3399 18.3399 18.5338 18.5338 18.9113 18.9113 19.2025 19.2025 19.3100 19.3100 19.6407 19.6407 19.6913 19.6913 19.8656 19.8656 20.2395 20.2395 20.3675 20.3675 20.9992 20.9992 21.0267 21.0267 21.5667 21.5667 21.7866 21.7866 21.8708 21.8708 22.0694 22.0694 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 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 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): -40.8221 -40.8221 -40.7317 -40.7317 -40.6901 -40.6901 -40.6150 -40.6150 -40.5911 -40.5911 -40.4882 -40.4882 -16.9817 -16.9817 -16.7093 -16.7093 -16.6523 -16.6523 -16.5379 -16.5379 -16.4454 -16.4454 -16.3756 -16.3756 -14.6566 -14.6566 -14.3815 -14.3815 -14.3428 -14.3428 -14.2109 -14.2109 -14.1767 -14.1767 -14.0634 -14.0634 -13.9852 -13.9852 -13.9415 -13.9415 -13.9333 -13.9333 -13.8027 -13.8027 -13.7888 -13.7888 -13.3355 -13.3355 15.1867 15.1867 15.2882 15.2882 15.3033 15.3033 15.3224 15.3224 15.5501 15.5501 15.9564 15.9564 16.3733 16.3733 16.6747 16.6747 16.7922 16.7922 17.3127 17.3127 17.5449 17.5449 17.5982 17.5982 17.6000 17.6000 17.8785 17.8785 17.9483 17.9483 17.9922 17.9922 18.7575 18.7575 18.7776 18.7776 18.9114 18.9114 18.9473 18.9473 19.1267 19.1267 19.5031 19.5031 19.6418 19.6418 19.7590 19.7590 19.9406 19.9406 21.0360 21.0360 21.2158 21.2158 21.3687 21.3687 21.5462 21.5462 22.1742 22.1742 22.4313 22.4313 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 0.9947 0.9947 0.0003 0.0003 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): -40.8410 -40.8410 -40.7672 -40.7672 -40.7671 -40.7671 -40.5226 -40.5226 -40.5225 -40.5225 -40.5153 -40.5153 -16.9060 -16.9060 -16.9032 -16.9032 -16.8536 -16.8536 -16.4849 -16.4849 -16.4685 -16.4685 -16.2578 -16.2578 -14.6364 -14.6364 -14.5615 -14.5615 -14.5592 -14.5592 -14.3153 -14.3153 -14.0981 -14.0981 -14.0653 -14.0653 -13.9180 -13.9180 -13.8608 -13.8608 -13.8240 -13.8240 -13.5391 -13.5391 -13.5011 -13.5011 -13.4734 -13.4734 14.1761 14.1761 15.3444 15.3444 15.3473 15.3473 15.4769 15.4769 15.8663 15.8663 15.8846 15.8846 16.4376 16.4376 16.5197 16.5197 16.5287 16.5287 16.7743 16.7743 17.0708 17.0708 17.1869 17.1869 17.2063 17.2063 17.8974 17.8974 18.0091 18.0091 18.1821 18.1821 18.1975 18.1975 18.8906 18.8906 18.9200 18.9200 19.0726 19.0726 19.7769 19.7769 19.7930 19.7930 20.2336 20.2336 20.2533 20.2533 21.2920 21.2920 21.3481 21.3481 21.4001 21.4001 21.4430 21.4430 21.7722 21.7722 21.8337 21.8337 21.8750 21.8750 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 0.9806 0.9806 0.9393 0.9393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4865 PWs) bands (ev): -40.8090 -40.8090 -40.7834 -40.7834 -40.7010 -40.7010 -40.6037 -40.6037 -40.5213 -40.5213 -40.5196 -40.5196 -16.8944 -16.8944 -16.8797 -16.8797 -16.6810 -16.6810 -16.5359 -16.5359 -16.4254 -16.4254 -16.3359 -16.3359 -14.6257 -14.6257 -14.5446 -14.5446 -14.3726 -14.3726 -14.2327 -14.2327 -14.1846 -14.1846 -14.0256 -14.0256 -13.9681 -13.9681 -13.9076 -13.9076 -13.8436 -13.8436 -13.8256 -13.8256 -13.5325 -13.5325 -13.4801 -13.4801 14.9814 14.9814 15.1956 15.1956 15.4704 15.4704 15.6128 15.6128 15.8135 15.8135 15.8560 15.8560 16.2440 16.2440 16.2724 16.2724 16.7249 16.7249 16.7543 16.7543 17.2521 17.2521 17.4181 17.4181 17.5439 17.5439 17.6818 17.6818 17.9019 17.9019 18.2582 18.2582 18.5125 18.5125 18.6893 18.6893 19.0571 19.0571 19.1270 19.1270 19.3971 19.3971 19.4928 19.4928 20.0048 20.0048 20.5034 20.5034 21.0090 21.0090 21.1230 21.1230 21.3347 21.3347 21.4460 21.4460 21.5218 21.5218 21.6166 21.6166 22.3010 22.3010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -40.7917 -40.7917 -40.7262 -40.7262 -40.6928 -40.6928 -40.6133 -40.6133 -40.5946 -40.5946 -40.5209 -40.5209 -16.8847 -16.8847 -16.6998 -16.6998 -16.6556 -16.6556 -16.5339 -16.5339 -16.4594 -16.4594 -16.3949 -16.3949 -14.6028 -14.6028 -14.3827 -14.3827 -14.3249 -14.3249 -14.2004 -14.2004 -14.1683 -14.1683 -14.0545 -14.0545 -14.0012 -14.0012 -13.9441 -13.9441 -13.9206 -13.9206 -13.8268 -13.8268 -13.8026 -13.8026 -13.5070 -13.5070 15.3670 15.3670 15.3801 15.3801 15.5122 15.5122 15.5608 15.5608 15.7106 15.7106 16.1688 16.1688 16.3719 16.3719 16.4267 16.4267 16.9314 16.9314 17.1991 17.1991 17.3838 17.3838 17.4721 17.4721 17.5191 17.5191 17.6356 17.6356 17.7300 17.7300 18.2807 18.2807 18.3457 18.3457 18.6450 18.6450 18.7370 18.7370 18.8147 18.8147 18.9791 18.9791 19.3390 19.3390 20.0878 20.0878 20.3237 20.3237 20.9541 20.9541 21.0046 21.0046 21.1746 21.1746 21.3014 21.3014 21.6013 21.6013 22.3228 22.3228 22.3742 22.3742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -40.7218 -40.7218 -40.7018 -40.7018 -40.7016 -40.7016 -40.6085 -40.6085 -40.6083 -40.6083 -40.5983 -40.5983 -16.6861 -16.6861 -16.6749 -16.6749 -16.6583 -16.6583 -16.5212 -16.5212 -16.5022 -16.5022 -16.4595 -16.4595 -14.4666 -14.4666 -14.3425 -14.3425 -14.2814 -14.2814 -14.1783 -14.1783 -14.1556 -14.1556 -14.0331 -14.0331 -14.0224 -14.0224 -13.9950 -13.9950 -13.9001 -13.9001 -13.8962 -13.8962 -13.8406 -13.8406 -13.8182 -13.8182 15.5610 15.5610 15.5638 15.5638 15.7528 15.7528 15.8634 15.8634 15.9070 15.9070 15.9218 15.9218 16.6791 16.6791 16.8054 16.8054 17.0923 17.0923 17.0956 17.0956 17.2915 17.2915 17.3112 17.3112 17.5556 17.5556 17.5614 17.5614 17.9963 17.9963 18.1688 18.1688 18.2125 18.2125 18.2340 18.2340 18.4880 18.4880 18.4958 18.4958 18.5401 18.5401 19.7776 19.7776 20.2268 20.2268 20.2421 20.2421 20.8706 20.8706 20.9317 20.9317 21.3612 21.3612 21.5817 21.5817 21.9247 21.9247 21.9543 21.9543 22.4532 22.4532 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 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.8303 ev ! total energy = -856.61839169 Ry Harris-Foulkes estimate = -856.61839169 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -167.15875463 Ry hartree contribution = 141.94981328 Ry xc contribution = -131.35090234 Ry ewald contribution = -700.05830200 Ry smearing contrib. (-TS) = -0.00024600 Ry convergence has been achieved in 10 iterations Writing output data file ZrMo3.save init_run : 1.34s CPU 1.41s WALL ( 1 calls) electrons : 37.39s CPU 37.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.15s CPU 1.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.00s CPU 32.51s WALL ( 11 calls) sum_band : 4.53s CPU 4.58s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.82s CPU 0.83s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 230 calls) cegterg : 30.98s CPU 31.44s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.78s WALL ( 110 calls) addusdens : 0.28s CPU 0.29s WALL ( 11 calls) Called by *egterg: h_psi : 17.91s CPU 18.21s WALL ( 498 calls) s_psi : 1.56s CPU 1.57s WALL ( 498 calls) g_psi : 0.04s CPU 0.04s WALL ( 378 calls) cdiaghg : 9.08s CPU 9.20s WALL ( 478 calls) cegterg:over : 1.24s CPU 1.24s WALL ( 378 calls) cegterg:upda : 0.89s CPU 0.94s WALL ( 378 calls) cegterg:last : 0.42s CPU 0.41s WALL ( 115 calls) cdiaghg:chol : 0.58s CPU 0.56s WALL ( 478 calls) cdiaghg:inve : 0.41s CPU 0.42s WALL ( 478 calls) cdiaghg:para : 0.76s CPU 0.76s WALL ( 956 calls) Called by h_psi: h_psi:vloc : 14.45s CPU 14.69s WALL ( 498 calls) h_psi:vnl : 3.39s CPU 3.45s WALL ( 498 calls) add_vuspsi : 1.84s CPU 1.86s WALL ( 498 calls) General routines calbec : 2.10s CPU 2.17s WALL ( 608 calls) fft : 0.12s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 16.16s CPU 16.35s WALL ( 158116 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 5.38s CPU 5.41s WALL ( 158539 calls) PWSCF : 40.77s CPU 42.39s WALL This run was terminated on: 20:51:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=