Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:40 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 106 46 13 4968 1408 213 Max 107 47 15 4971 1439 215 Sum 3833 1669 481 178925 51219 7689 bravais-lattice index = 14 lattice parameter (alat) = 10.5541 a.u. unit-cell volume = 1175.6175 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 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)= 10.554120 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 O 6.00 15.99940 O( 1.00) Pt 10.00 195.08400 Pt( 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: 178925 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 51219 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 376, 130) NL pseudopotentials 0.91 Mb ( 188, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 4971) G-vector shells 0.01 Mb ( 824) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.98 Mb ( 376, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.25 Mb ( 316, 2, 130) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 107.99895, renormalised to 108.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 7.5 secs total energy = -646.73532106 Ry Harris-Foulkes estimate = -650.55545752 Ry estimated scf accuracy < 4.86337125 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-03, avg # of iterations = 4.3 total cpu time spent up to now is 14.8 secs total energy = -646.34138437 Ry Harris-Foulkes estimate = -653.15476924 Ry estimated scf accuracy < 17.72480021 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-03, avg # of iterations = 3.9 total cpu time spent up to now is 20.5 secs total energy = -649.55578263 Ry Harris-Foulkes estimate = -649.62157013 Ry estimated scf accuracy < 0.20231396 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 3.3 total cpu time spent up to now is 25.5 secs total energy = -649.59581609 Ry Harris-Foulkes estimate = -649.60070673 Ry estimated scf accuracy < 0.01376287 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 4.9 total cpu time spent up to now is 33.9 secs total energy = -649.60243361 Ry Harris-Foulkes estimate = -649.60263051 Ry estimated scf accuracy < 0.00059173 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-07, avg # of iterations = 3.1 total cpu time spent up to now is 38.7 secs total energy = -649.60255694 Ry Harris-Foulkes estimate = -649.60257323 Ry estimated scf accuracy < 0.00004166 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-08, avg # of iterations = 3.9 total cpu time spent up to now is 44.8 secs total energy = -649.60257461 Ry Harris-Foulkes estimate = -649.60258282 Ry estimated scf accuracy < 0.00002086 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 2.2 total cpu time spent up to now is 48.6 secs total energy = -649.60257791 Ry Harris-Foulkes estimate = -649.60257794 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-11, avg # of iterations = 5.0 total cpu time spent up to now is 56.7 secs total energy = -649.60257940 Ry Harris-Foulkes estimate = -649.60257960 Ry estimated scf accuracy < 0.00000128 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-11, avg # of iterations = 2.8 total cpu time spent up to now is 60.7 secs total energy = -649.60257914 Ry Harris-Foulkes estimate = -649.60257942 Ry estimated scf accuracy < 0.00000068 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-11, avg # of iterations = 3.9 total cpu time spent up to now is 67.7 secs total energy = -649.60257930 Ry Harris-Foulkes estimate = -649.60257931 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 2.1 total cpu time spent up to now is 71.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6403 PWs) bands (ev): -9.3584 -9.3584 -8.3175 -8.3175 -8.3116 -8.3116 -8.3116 -8.3116 -8.2103 -8.2103 -8.0185 -8.0185 -7.9246 -7.9246 -7.9246 -7.9246 2.2299 2.2299 2.2299 2.2299 2.9698 2.9698 2.9698 2.9698 3.1267 3.1267 3.1267 3.1267 3.2826 3.2826 3.6704 3.6704 3.9113 3.9113 3.9113 3.9113 4.0856 4.0856 4.0856 4.0856 4.1137 4.1137 4.1927 4.1927 5.1106 5.1106 5.3591 5.3591 5.3591 5.3591 5.9827 5.9827 5.9827 5.9827 6.2726 6.2726 6.6860 6.6860 7.4430 7.4430 7.4732 7.4732 7.4732 7.4732 7.5231 7.5231 7.5231 7.5231 7.5972 7.5972 7.7141 7.7141 7.7141 7.7141 7.7469 7.7469 8.0804 8.0804 8.0804 8.0804 8.1514 8.1514 8.1514 8.1514 8.8910 8.8910 9.0179 9.0179 9.0179 9.0179 9.3034 9.3034 10.3043 10.3043 10.3095 10.3095 10.3095 10.3095 10.6413 10.6413 10.6413 10.6413 10.7914 10.7914 11.2095 11.2095 11.4140 11.4140 11.9712 11.9712 11.9712 11.9712 12.3094 12.3094 13.8029 13.8029 14.0997 14.0997 14.0997 14.0997 14.3735 14.3735 14.3735 14.3735 14.6126 14.6126 15.0753 15.0753 15.0753 15.0753 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6399 PWs) bands (ev): -9.2680 -9.2680 -8.4112 -8.4112 -8.3764 -8.3764 -8.3286 -8.3286 -8.2845 -8.2845 -8.0047 -8.0047 -7.8663 -7.8663 -7.8495 -7.8495 2.2539 2.2539 2.3579 2.3579 2.8898 2.8898 2.9102 2.9102 2.9621 2.9621 3.0804 3.0804 3.2332 3.2332 3.7328 3.7328 3.8078 3.8078 3.9942 3.9942 4.1159 4.1159 4.3017 4.3017 4.6824 4.6824 4.6845 4.6845 5.1917 5.1917 5.3469 5.3469 5.4317 5.4317 5.4330 5.4330 5.6498 5.6498 6.0125 6.0125 6.9743 6.9743 7.0221 7.0221 7.1391 7.1391 7.2514 7.2514 7.4948 7.4948 7.5169 7.5169 7.6002 7.6002 7.6176 7.6176 7.7112 7.7112 8.0494 8.0494 8.0896 8.0896 8.1512 8.1512 8.4054 8.4054 8.4808 8.4808 8.7194 8.7194 9.1090 9.1090 9.1601 9.1601 9.4608 9.4608 10.0996 10.0996 10.1328 10.1328 10.2732 10.2732 10.4926 10.4926 10.6211 10.6211 10.7073 10.7073 10.8078 10.8078 11.0961 11.0961 11.7941 11.7941 11.9291 11.9291 12.1453 12.1453 14.0437 14.0437 14.1175 14.1175 14.2538 14.2538 14.3861 14.3861 14.5299 14.5299 15.1289 15.1289 15.1387 15.1387 15.1790 15.1790 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6443 PWs) bands (ev): -9.0208 -9.0208 -8.6911 -8.6911 -8.4503 -8.4503 -8.4401 -8.4401 -8.1972 -8.1972 -8.0879 -8.0879 -7.7626 -7.7626 -7.7575 -7.7575 2.3152 2.3152 2.3940 2.3940 2.7401 2.7401 2.7450 2.7450 2.9280 2.9280 2.9684 2.9684 3.5521 3.5521 3.8715 3.8715 4.1195 4.1195 4.1667 4.1667 4.3488 4.3488 4.6390 4.6390 4.7940 4.7940 4.9720 4.9720 5.0114 5.0114 5.2903 5.2903 5.3307 5.3307 5.4812 5.4812 5.5365 5.5365 5.6424 5.6424 6.5865 6.5865 6.8043 6.8043 7.0346 7.0346 7.0768 7.0768 7.2252 7.2252 7.2962 7.2962 7.5918 7.5918 7.8025 7.8025 7.9130 7.9130 8.1866 8.1866 8.1964 8.1964 8.3212 8.3212 8.4529 8.4529 8.6462 8.6462 8.7430 8.7430 8.9162 8.9162 9.3909 9.3909 9.4386 9.4386 9.6197 9.6197 9.8120 9.8120 10.1100 10.1100 10.1940 10.1940 10.4899 10.4899 10.5388 10.5388 10.6292 10.6292 10.8355 10.8355 11.8589 11.8589 11.9727 11.9727 12.4951 12.4951 13.2992 13.2992 14.1180 14.1180 14.1733 14.1733 14.9026 14.9026 15.1693 15.1693 15.2333 15.2333 15.3760 15.3760 15.6782 15.6782 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 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6398 PWs) bands (ev): -9.1860 -9.1860 -8.5399 -8.5399 -8.4346 -8.4346 -8.2976 -8.2976 -8.2378 -8.2378 -7.9766 -7.9766 -7.8754 -7.8754 -7.8562 -7.8562 2.3582 2.3582 2.4941 2.4941 2.7327 2.7327 2.8701 2.8701 2.8906 2.8906 3.1019 3.1019 3.2668 3.2668 3.6101 3.6101 3.6735 3.6735 4.1063 4.1063 4.3474 4.3474 4.7479 4.7479 4.8674 4.8674 4.9638 4.9638 5.0302 5.0302 5.2417 5.2417 5.3400 5.3400 5.4537 5.4537 5.4770 5.4770 6.1300 6.1300 6.7125 6.7125 6.7817 6.7817 7.0947 7.0947 7.2772 7.2772 7.3290 7.3290 7.3559 7.3559 7.4663 7.4663 7.6802 7.6802 7.8818 7.8818 8.0382 8.0382 8.1765 8.1765 8.2766 8.2766 8.4292 8.4292 8.5979 8.5979 8.7686 8.7686 8.8775 8.8775 9.1695 9.1695 9.6711 9.6711 9.9265 9.9265 10.1064 10.1064 10.2133 10.2133 10.4055 10.4055 10.5554 10.5554 10.5904 10.5904 10.7598 10.7598 11.0386 11.0386 11.2022 11.2022 11.8597 11.8597 12.1951 12.1951 13.7294 13.7294 13.9098 13.9098 14.2508 14.2508 14.5931 14.5931 15.0167 15.0167 15.0563 15.0563 15.1766 15.1766 15.9061 15.9061 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6408 PWs) bands (ev): -8.9791 -8.9791 -8.7037 -8.7037 -8.5146 -8.5146 -8.3855 -8.3855 -8.1473 -8.1473 -8.0318 -8.0318 -7.8698 -7.8698 -7.7953 -7.7953 2.4373 2.4373 2.5432 2.5432 2.6613 2.6613 2.7672 2.7672 2.9052 2.9052 3.0291 3.0291 3.5977 3.5977 3.6863 3.6863 3.8808 3.8808 4.2242 4.2242 4.3685 4.3685 4.4693 4.4693 4.7757 4.7757 5.1004 5.1004 5.2851 5.2851 5.3749 5.3749 5.5085 5.5085 5.5643 5.5643 5.6711 5.6711 5.9445 5.9445 6.4204 6.4204 6.6198 6.6198 6.8206 6.8206 7.1587 7.1587 7.2663 7.2663 7.3424 7.3424 7.5535 7.5535 7.7241 7.7241 7.8630 7.8630 8.0720 8.0720 8.1822 8.1822 8.3645 8.3645 8.3931 8.3931 8.5713 8.5713 8.6281 8.6281 8.8688 8.8688 9.1152 9.1152 9.3207 9.3207 9.8458 9.8458 9.9252 9.9252 10.0781 10.0781 10.2112 10.2112 10.4553 10.4553 10.5696 10.5696 10.6251 10.6251 10.8518 10.8518 11.1503 11.1503 11.7377 11.7377 12.7130 12.7130 13.3225 13.3225 13.4415 13.4415 14.1597 14.1597 14.9635 14.9635 15.1635 15.1635 15.3003 15.3003 15.6040 15.6040 16.0902 16.0902 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 0.8317 0.8317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6366 PWs) bands (ev): -8.9546 -8.9546 -8.5959 -8.5959 -8.5777 -8.5777 -8.3325 -8.3325 -8.1305 -8.1305 -8.0452 -8.0452 -7.9534 -7.9534 -7.8679 -7.8679 2.3032 2.3032 2.6247 2.6247 2.7839 2.7839 3.0089 3.0089 3.1542 3.1542 3.3098 3.3098 3.5267 3.5267 3.5679 3.5679 3.6968 3.6968 3.8653 3.8653 4.0171 4.0171 4.6099 4.6099 4.8220 4.8220 4.9614 4.9614 5.3031 5.3031 5.4956 5.4956 5.8514 5.8514 6.0023 6.0023 6.1832 6.1832 6.2307 6.2307 6.3110 6.3110 6.6189 6.6189 6.7954 6.7954 7.0895 7.0895 7.2248 7.2248 7.3099 7.3099 7.4048 7.4048 7.7607 7.7607 7.8654 7.8654 7.9278 7.9278 8.0436 8.0436 8.1612 8.1612 8.3552 8.3552 8.4475 8.4475 8.4671 8.4671 8.6335 8.6335 8.8519 8.8519 9.1558 9.1558 9.3809 9.3809 10.0055 10.0055 10.0967 10.0967 10.2149 10.2149 10.2597 10.2597 10.5734 10.5734 10.7743 10.7743 10.8734 10.8734 10.9907 10.9907 11.4390 11.4390 12.6215 12.6215 12.9544 12.9544 13.6744 13.6744 14.1641 14.1641 14.5601 14.5601 15.0739 15.0739 15.6660 15.6660 16.1273 16.1273 16.5957 16.5957 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 0.9993 0.9993 0.5024 0.5024 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6412 PWs) bands (ev): -9.1083 -9.1083 -8.5654 -8.5654 -8.5410 -8.5410 -8.3184 -8.3184 -8.1241 -8.1241 -7.9671 -7.9671 -7.9168 -7.9168 -7.8780 -7.8780 2.4793 2.4793 2.5657 2.5657 2.7218 2.7218 2.7587 2.7587 2.9417 2.9417 2.9823 2.9823 3.2512 3.2512 3.3869 3.3869 4.1453 4.1453 4.2246 4.2246 4.2475 4.2475 4.6060 4.6060 4.9546 4.9546 5.1591 5.1591 5.1838 5.1838 5.4459 5.4459 5.4635 5.4635 5.4808 5.4808 5.6986 5.6986 5.7127 5.7127 6.5924 6.5924 6.7259 6.7259 6.7772 6.7772 7.0124 7.0124 7.1552 7.1552 7.3931 7.3931 7.5601 7.5601 7.8185 7.8185 7.9182 7.9182 8.0437 8.0437 8.2384 8.2384 8.3723 8.3723 8.4298 8.4298 8.5066 8.5066 8.5773 8.5773 9.0915 9.0915 9.1101 9.1101 9.7195 9.7195 9.9119 9.9119 10.1022 10.1022 10.1238 10.1238 10.2528 10.2528 10.5000 10.5000 10.5553 10.5553 10.7961 10.7961 10.9155 10.9155 11.1093 11.1093 11.2569 11.2569 12.3715 12.3715 13.4323 13.4323 13.6457 13.6457 14.0286 14.0286 14.8779 14.8779 14.9383 14.9383 15.2179 15.2179 16.0421 16.0421 16.0731 16.0731 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 0.9966 0.9966 0.0438 0.0438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6384 PWs) bands (ev): -8.9166 -8.9166 -8.7230 -8.7230 -8.5332 -8.5332 -8.4007 -8.4007 -8.0894 -8.0894 -8.0179 -8.0179 -7.9009 -7.9009 -7.8608 -7.8608 2.4748 2.4748 2.5823 2.5823 2.6224 2.6224 2.6930 2.6930 3.0045 3.0045 3.1132 3.1132 3.3424 3.3424 3.7290 3.7290 3.8128 3.8128 4.3329 4.3329 4.3976 4.3976 4.7432 4.7432 4.9238 4.9238 5.1019 5.1019 5.4504 5.4504 5.5437 5.5437 5.5860 5.5860 5.6410 5.6410 5.6957 5.6957 5.9131 5.9131 6.2874 6.2874 6.5951 6.5951 6.7329 6.7329 6.7851 6.7851 7.1586 7.1586 7.3400 7.3400 7.5646 7.5646 7.6468 7.6468 7.8812 7.8812 7.9832 7.9832 8.2337 8.2337 8.3562 8.3562 8.4271 8.4271 8.5471 8.5471 8.6439 8.6439 8.9004 8.9004 9.0885 9.0885 9.2993 9.2993 9.8675 9.8675 9.8945 9.8945 10.0668 10.0668 10.2351 10.2351 10.3759 10.3759 10.5024 10.5024 10.6366 10.6366 10.7696 10.7696 11.0464 11.0464 11.1587 11.1587 12.7563 12.7563 13.0410 13.0410 13.4817 13.4817 13.7947 13.7947 14.7515 14.7515 14.9305 14.9305 15.8121 15.8121 16.3269 16.3269 16.5173 16.5173 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6409 PWs) bands (ev): -8.8686 -8.8686 -8.6080 -8.6080 -8.5918 -8.5918 -8.3810 -8.3810 -8.1915 -8.1915 -8.0500 -8.0500 -7.9125 -7.9125 -7.8622 -7.8622 2.3408 2.3408 2.5016 2.5016 2.6511 2.6511 2.8125 2.8125 2.9802 2.9802 3.2763 3.2763 3.4082 3.4082 3.7357 3.7357 3.9356 3.9356 4.2817 4.2817 4.5578 4.5578 4.7932 4.7932 4.9850 4.9850 5.1151 5.1151 5.4806 5.4806 5.5869 5.5869 5.7374 5.7374 5.9072 5.9072 5.9367 5.9367 6.1391 6.1391 6.2497 6.2497 6.4173 6.4173 6.6571 6.6571 6.7557 6.7557 6.9725 6.9725 7.1589 7.1589 7.3169 7.3169 7.6513 7.6513 7.8640 7.8640 8.0753 8.0753 8.1687 8.1687 8.3441 8.3441 8.3937 8.3937 8.4427 8.4427 8.6472 8.6472 8.8378 8.8378 8.9638 8.9638 9.2177 9.2177 9.3594 9.3594 9.9019 9.9019 9.9874 9.9874 10.1927 10.1927 10.2634 10.2634 10.4700 10.4700 10.5493 10.5493 10.7223 10.7223 10.8402 10.8402 11.0037 11.0037 12.6967 12.6967 12.8177 12.8177 13.5130 13.5130 13.8937 13.8937 14.3161 14.3161 14.7184 14.7184 16.5593 16.5593 16.5982 16.5982 16.9591 16.9591 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 0.9208 0.9208 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 k = 0.4000 0.4000 0.4000 ( 6380 PWs) bands (ev): -8.6481 -8.6481 -8.6295 -8.6295 -8.6177 -8.6177 -8.3995 -8.3995 -8.2851 -8.2851 -8.2781 -8.2781 -7.8227 -7.8227 -7.7971 -7.7971 2.3761 2.3761 2.4259 2.4259 2.5008 2.5008 2.5474 2.5474 2.7610 2.7610 2.9008 2.9008 4.1071 4.1071 4.1380 4.1380 4.2734 4.2734 4.9380 4.9380 4.9465 4.9465 5.2154 5.2154 5.2901 5.2901 5.3393 5.3393 5.3490 5.3490 5.4366 5.4366 5.4438 5.4438 5.7642 5.7642 5.9579 5.9579 5.9724 5.9724 6.1546 6.1546 6.2530 6.2530 6.3435 6.3435 6.4436 6.4436 6.6838 6.6838 6.9266 6.9266 7.0973 7.0973 7.6459 7.6459 7.8581 7.8581 7.9803 7.9803 8.2768 8.2768 8.3895 8.3895 8.6484 8.6484 8.7644 8.7644 8.8792 8.8792 8.9847 8.9847 9.0366 9.0366 9.2094 9.2094 9.3132 9.3132 9.4068 9.4068 9.8195 9.8195 9.8614 9.8614 10.2288 10.2288 10.3332 10.3332 10.3486 10.3486 10.5277 10.5277 10.5509 10.5509 10.6221 10.6221 12.9555 12.9555 13.1468 13.1468 13.3235 13.3235 13.6092 13.6092 13.9024 13.9024 14.2162 14.2162 17.2634 17.2634 17.3816 17.3816 17.4881 17.4882 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 the Fermi energy is 10.8736 ev ! total energy = -649.60257930 Ry Harris-Foulkes estimate = -649.60257930 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.56254310 Ry hartree contribution = 119.96075882 Ry xc contribution = -201.24504309 Ry ewald contribution = -521.75528302 Ry smearing contrib. (-TS) = -0.00046891 Ry convergence has been achieved in 12 iterations Writing output data file Pt3O4.save init_run : 1.87s CPU 1.99s WALL ( 1 calls) electrons : 66.26s CPU 68.02s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.56s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 57.52s CPU 58.13s WALL ( 12 calls) sum_band : 7.18s CPU 7.71s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.09s WALL ( 13 calls) newd : 1.45s CPU 2.09s WALL ( 13 calls) mix_rho : 0.07s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 250 calls) cegterg : 55.82s CPU 56.39s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.04s WALL ( 120 calls) addusdens : 0.77s CPU 1.24s WALL ( 12 calls) Called by *egterg: h_psi : 29.65s CPU 30.08s WALL ( 553 calls) s_psi : 3.40s CPU 3.32s WALL ( 553 calls) g_psi : 0.05s CPU 0.07s WALL ( 423 calls) cdiaghg : 16.97s CPU 17.17s WALL ( 543 calls) cegterg:over : 2.58s CPU 2.67s WALL ( 423 calls) cegterg:upda : 2.02s CPU 1.96s WALL ( 423 calls) cegterg:last : 0.92s CPU 0.92s WALL ( 131 calls) cdiaghg:chol : 1.08s CPU 1.09s WALL ( 543 calls) cdiaghg:inve : 0.87s CPU 0.83s WALL ( 543 calls) cdiaghg:para : 1.49s CPU 1.50s WALL ( 1086 calls) Called by h_psi: h_psi:vloc : 22.74s CPU 23.09s WALL ( 553 calls) h_psi:vnl : 6.82s CPU 6.90s WALL ( 553 calls) add_vuspsi : 3.60s CPU 3.71s WALL ( 553 calls) General routines calbec : 4.28s CPU 4.23s WALL ( 673 calls) fft : 0.19s CPU 0.20s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 24.53s CPU 24.98s WALL ( 220416 calls) interpolate : 0.06s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 9.52s CPU 9.75s WALL ( 220903 calls) PWSCF : 1m10.76s CPU 1m16.68s WALL This run was terminated on: 20:59:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=