Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:44:58 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 53 23 7 1757 495 83 Max 54 24 8 1761 509 87 Sum 1917 845 253 63317 18037 3071 bravais-lattice index = 14 lattice parameter (alat) = 7.4644 a.u. unit-cell volume = 415.8989 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.464418 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 (36 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 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 =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 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 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.0000000 ) ( 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 =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 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 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 ) ( 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -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 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 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 =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -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 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( -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 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -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 =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 ) ( 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 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 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 63317 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 18037 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 132, 52) NL pseudopotentials 0.12 Mb ( 66, 124) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1761) G-vector shells 0.00 Mb ( 394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 132, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.20 Mb ( 124, 2, 52) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 43.99965, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 23.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 3.8 secs total energy = -257.27365572 Ry Harris-Foulkes estimate = -259.21068332 Ry estimated scf accuracy < 2.42944387 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 3.9 total cpu time spent up to now is 5.8 secs total energy = -257.70602315 Ry Harris-Foulkes estimate = -259.77720794 Ry estimated scf accuracy < 4.56099458 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 2.9 total cpu time spent up to now is 7.2 secs total energy = -258.41294665 Ry Harris-Foulkes estimate = -258.44090523 Ry estimated scf accuracy < 0.08073229 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.2 total cpu time spent up to now is 9.4 secs total energy = -258.61378398 Ry Harris-Foulkes estimate = -258.63403666 Ry estimated scf accuracy < 0.07406442 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.5 secs total energy = -258.60888007 Ry Harris-Foulkes estimate = -258.61671249 Ry estimated scf accuracy < 0.02327129 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-05, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -258.61451340 Ry Harris-Foulkes estimate = -258.61467901 Ry estimated scf accuracy < 0.00027041 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-07, avg # of iterations = 4.5 total cpu time spent up to now is 14.1 secs total energy = -258.61485300 Ry Harris-Foulkes estimate = -258.61497542 Ry estimated scf accuracy < 0.00070597 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-07, avg # of iterations = 1.9 total cpu time spent up to now is 15.3 secs total energy = -258.61470780 Ry Harris-Foulkes estimate = -258.61486350 Ry estimated scf accuracy < 0.00037704 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-07, avg # of iterations = 3.7 total cpu time spent up to now is 16.8 secs total energy = -258.61477654 Ry Harris-Foulkes estimate = -258.61477660 Ry estimated scf accuracy < 0.00000240 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 4.8 total cpu time spent up to now is 19.1 secs total energy = -258.61479205 Ry Harris-Foulkes estimate = -258.61479246 Ry estimated scf accuracy < 0.00000123 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 20.1 secs total energy = -258.61479193 Ry Harris-Foulkes estimate = -258.61479212 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-10, avg # of iterations = 4.1 total cpu time spent up to now is 22.3 secs total energy = -258.61479199 Ry Harris-Foulkes estimate = -258.61479235 Ry estimated scf accuracy < 0.00000091 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-10, avg # of iterations = 3.6 total cpu time spent up to now is 24.0 secs total energy = -258.61479210 Ry Harris-Foulkes estimate = -258.61479211 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 4.3 total cpu time spent up to now is 25.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -9.2436 -9.2436 -7.9077 -7.9077 -7.5394 -7.5394 -7.5394 -7.5394 2.0858 2.0858 2.0858 2.0858 2.2424 2.2424 2.8899 2.8899 2.8899 2.8899 3.3240 3.3240 7.8133 7.8133 7.8133 7.8133 8.4371 8.4371 8.4538 8.4538 8.4538 8.4538 8.5442 8.5442 9.1767 9.1767 9.1767 9.1767 9.4393 9.4393 9.4393 9.4393 9.5142 9.5142 14.2680 14.2680 14.2680 14.2680 15.4967 15.4967 17.6769 17.6783 17.7421 17.7421 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 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 0.1667 ( 2244 PWs) bands (ev): -9.1301 -9.1301 -7.9309 -7.9309 -7.6054 -7.6054 -7.5691 -7.5691 2.0782 2.0782 2.1100 2.1100 2.2411 2.2411 2.9368 2.9368 3.0432 3.0432 3.2665 3.2665 6.7306 6.7306 7.2949 7.2949 8.0033 8.0033 8.0723 8.0723 8.5959 8.5959 8.9379 8.9379 9.2372 9.2372 9.3972 9.3972 10.0834 10.0834 10.3668 10.3668 10.4637 10.4637 14.0378 14.0378 14.1706 14.1706 15.9656 15.9656 17.0604 17.0604 17.0769 17.0769 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 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 0.3333 ( 2260 PWs) bands (ev): -8.8242 -8.8242 -8.0772 -8.0772 -7.7074 -7.7074 -7.6388 -7.6388 2.0596 2.0596 2.1373 2.1373 2.2430 2.2430 2.5366 2.5366 3.5302 3.5302 3.9292 3.9292 5.4466 5.4466 6.2523 6.2523 7.7279 7.7279 7.8066 7.8066 8.3116 8.3116 8.5755 8.5755 9.8545 9.8545 10.2908 10.2908 11.2518 11.2518 11.8570 11.8570 12.0266 12.0266 13.3890 13.3890 14.1807 14.1807 15.5953 15.5953 15.6743 15.6743 16.1435 16.1435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2272 PWs) bands (ev): -8.4238 -8.4238 -8.4238 -8.4238 -7.7031 -7.7031 -7.7031 -7.7031 2.1061 2.1061 2.1061 2.1061 2.2773 2.2773 2.2773 2.2773 4.3480 4.3480 4.3480 4.3480 5.0183 5.0183 5.0183 5.0183 7.8070 7.8070 7.8070 7.8070 8.1968 8.1968 8.1968 8.1968 10.3980 10.3980 10.3980 10.3980 12.3935 12.3935 12.3935 12.3935 13.2448 13.2448 13.2448 13.2448 14.3102 14.3102 14.3102 14.3102 15.0035 15.0035 15.0035 15.0035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2261 PWs) bands (ev): -9.0258 -9.0258 -7.9451 -7.9451 -7.6650 -7.6650 -7.6049 -7.6049 2.0714 2.0714 2.1112 2.1112 2.2709 2.2709 2.9684 2.9684 3.2257 3.2257 3.3007 3.3007 6.2746 6.2746 6.9431 6.9431 7.6203 7.6203 7.9306 7.9306 8.5549 8.5549 8.6787 8.6787 9.1058 9.1058 10.0339 10.0339 10.3976 10.3976 10.9408 10.9408 11.4652 11.4652 13.7952 13.7952 14.0325 14.0325 15.9697 15.9697 16.5877 16.5877 16.7024 16.7024 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 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2260 PWs) bands (ev): -8.7454 -8.7454 -8.0603 -8.0603 -7.7744 -7.7744 -7.6710 -7.6710 2.0942 2.0942 2.1419 2.1419 2.2973 2.2973 2.6514 2.6514 3.7279 3.7279 3.9371 3.9371 5.3906 5.3906 6.1266 6.1266 7.2524 7.2524 7.5360 7.5360 8.0652 8.0652 8.3217 8.3217 10.0040 10.0040 10.8337 10.8337 11.1752 11.1752 12.2142 12.2142 12.7651 12.7651 13.1564 13.1564 14.0072 14.0072 14.8599 14.8599 15.6214 15.6214 16.6906 16.6906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2272 PWs) bands (ev): -8.4117 -8.4117 -8.3417 -8.3417 -7.7907 -7.7907 -7.7121 -7.7121 2.1453 2.1453 2.2002 2.2002 2.3258 2.3258 2.3731 2.3731 4.4635 4.4635 4.5010 4.5010 4.9110 4.9110 5.0353 5.0353 7.2314 7.2314 7.4265 7.4265 7.9170 7.9170 8.0659 8.0659 10.7723 10.7723 10.9082 10.9082 12.0158 12.0158 12.1095 12.1095 13.2662 13.2662 13.6822 13.6822 14.0635 14.0635 14.1029 14.1029 15.4092 15.4092 15.5192 15.5192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2268 PWs) bands (ev): -8.5359 -8.5359 -8.0351 -8.0351 -7.9339 -7.9339 -7.7530 -7.7530 2.1975 2.1975 2.2457 2.2457 2.3852 2.3852 2.7731 2.7731 4.0671 4.0671 4.2449 4.2449 5.0973 5.0973 5.9951 5.9951 6.2887 6.2887 6.6432 6.6432 8.0749 8.0749 8.3984 8.3984 9.8174 9.8174 11.5682 11.5682 11.8098 11.8098 11.8716 11.8716 13.4512 13.4512 13.6527 13.6527 13.9282 13.9282 14.1943 14.1943 15.5249 15.5249 16.7206 16.7206 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2246 PWs) bands (ev): -8.3119 -8.3119 -8.1929 -8.1929 -7.9419 -7.9419 -7.8144 -7.8144 2.2712 2.2712 2.3587 2.3587 2.5169 2.5169 2.6081 2.6081 4.5480 4.5480 4.7045 4.7045 4.9432 4.9432 4.9437 4.9437 6.2506 6.2506 6.4264 6.4264 8.0530 8.0530 8.1920 8.1920 10.5547 10.5547 10.6479 10.6479 12.2624 12.2624 12.2653 12.2653 13.1440 13.1440 13.4055 13.4055 14.3644 14.3644 14.5529 14.5529 15.9398 15.9398 16.0364 16.0364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2216 PWs) bands (ev): -8.1618 -8.1618 -8.1618 -8.1618 -7.9698 -7.9698 -7.9698 -7.9698 2.3891 2.3891 2.3891 2.3891 2.7220 2.7220 2.7220 2.7220 4.5915 4.5915 4.5915 4.5915 4.9489 4.9489 4.9489 4.9489 5.9578 5.9578 5.9578 5.9578 8.2662 8.2662 8.2662 8.2662 10.2124 10.2124 10.2124 10.2124 12.6405 12.6405 12.6405 12.6405 13.0037 13.0037 13.0037 13.0037 14.7137 14.7137 14.7137 14.7137 16.2044 16.2044 16.2044 16.2044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2280 PWs) bands (ev): -8.9297 -8.9297 -7.9551 -7.9551 -7.7144 -7.7144 -7.6437 -7.6437 2.0900 2.0900 2.1271 2.1271 2.2684 2.2684 2.9221 2.9221 3.3568 3.3568 3.4914 3.4914 6.1399 6.1399 6.3363 6.3363 7.4012 7.4012 8.2550 8.2550 8.2817 8.2817 8.6543 8.6543 9.0631 9.0631 9.5496 9.5496 11.1949 11.1949 11.8056 11.8056 11.9420 11.9420 13.5845 13.5845 13.8288 13.8288 15.2779 15.2779 16.9348 16.9348 16.9724 16.9724 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 0.8705 0.8705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2250 PWs) bands (ev): -8.6731 -8.6731 -8.0475 -8.0475 -7.8209 -7.8209 -7.7049 -7.7049 2.0569 2.0569 2.2163 2.2163 2.3016 2.3016 2.6974 2.6974 3.8839 3.8839 4.0417 4.0417 5.4107 5.4107 5.8596 5.8596 6.7710 6.7710 7.6149 7.6149 8.1781 8.1781 8.3429 8.3429 9.6797 9.6797 10.3475 10.3475 11.9846 11.9846 12.6412 12.6412 12.9933 12.9933 13.0105 13.0105 13.8821 13.8821 14.3847 14.3847 15.9975 15.9975 16.6767 16.6767 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 0.1177 0.1177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2260 PWs) bands (ev): -8.3845 -8.3845 -8.2845 -8.2845 -7.8423 -7.8423 -7.7372 -7.7372 2.0360 2.0360 2.2232 2.2232 2.4061 2.4061 2.5388 2.5388 4.5782 4.5782 4.6063 4.6063 4.8272 4.8272 5.0789 5.0789 6.6161 6.6161 7.3732 7.3732 7.9776 7.9776 8.2327 8.2327 10.1135 10.1135 11.2556 11.2556 12.0267 12.0267 12.1620 12.1620 13.0372 13.0372 13.6044 13.6044 13.9340 13.9340 14.7685 14.7685 15.2895 15.2895 16.0056 16.0056 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2264 PWs) bands (ev): -8.4845 -8.4845 -8.0346 -8.0346 -7.9396 -7.9396 -7.7787 -7.7787 2.0330 2.0330 2.2593 2.2593 2.4841 2.4841 2.6649 2.6649 4.2119 4.2119 4.4599 4.4599 5.1929 5.1929 5.7203 5.7203 5.8803 5.8803 7.2324 7.2324 8.1574 8.1574 8.5690 8.5690 9.4491 9.4491 10.5341 10.5341 11.9116 11.9116 12.7946 12.7946 13.1448 13.1448 13.3846 13.3846 13.7589 13.7589 14.7094 14.7094 15.9658 15.9658 16.6622 16.6622 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2260 PWs) bands (ev): -8.3015 -8.3015 -8.1515 -8.1515 -7.9544 -7.9544 -7.8251 -7.8251 2.0589 2.0589 2.2455 2.2455 2.5598 2.5598 2.6772 2.6772 4.5511 4.5511 4.8147 4.8147 5.0259 5.0259 5.1371 5.1371 5.8092 5.8092 6.9635 6.9635 8.1778 8.1778 8.3263 8.3263 9.8411 9.8411 10.8324 10.8324 11.4359 11.4359 12.5369 12.5369 13.1204 13.1204 13.3949 13.3949 14.2535 14.2535 15.2031 15.2031 16.0107 16.0107 16.2998 16.2998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2268 PWs) bands (ev): -8.2267 -8.2267 -8.0764 -8.0764 -7.9728 -7.9728 -7.9486 -7.9486 2.1791 2.1791 2.2695 2.2695 2.4747 2.4747 2.7914 2.7914 4.5600 4.5600 4.8461 4.8461 5.1922 5.1922 5.2043 5.2043 5.4851 5.4851 6.6151 6.6151 8.4337 8.4337 8.4653 8.4653 9.4273 9.4273 10.6100 10.6100 11.5303 11.5303 12.4376 12.4376 12.6664 12.6664 13.7625 13.7625 14.5123 14.5123 15.4214 15.4214 16.3125 16.3125 16.4115 16.4115 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2266 PWs) bands (ev): -8.3634 -8.3634 -8.0452 -8.0452 -7.9486 -7.9486 -7.8382 -7.8382 1.9427 1.9427 2.1064 2.1064 2.4514 2.4514 2.6738 2.6738 4.5276 4.5276 4.8973 4.8973 5.2612 5.2612 5.4713 5.4713 5.5352 5.5352 7.7678 7.7678 7.9108 7.9108 9.0917 9.0917 9.1730 9.1730 9.7269 9.7269 11.7961 11.7961 12.2595 12.2595 12.4985 12.4985 13.8989 13.8989 14.1921 14.1921 15.5311 15.5311 16.4347 16.4347 16.5381 16.5381 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 0.0373 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2274 PWs) bands (ev): -8.2839 -8.2839 -8.0555 -8.0555 -7.9688 -7.9688 -7.8659 -7.8659 1.8987 1.8987 2.0702 2.0702 2.3611 2.3611 2.7316 2.7316 4.7109 4.7109 5.0047 5.0047 5.1954 5.1954 5.4320 5.4320 5.6343 5.6343 7.4713 7.4713 8.1694 8.1694 8.6558 8.6558 9.6051 9.6051 9.8970 9.8970 11.4280 11.4280 11.6945 11.6945 12.3407 12.3407 14.2017 14.2017 14.4999 14.4999 16.0264 16.0264 16.3566 16.3566 16.5663 16.5663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2292 PWs) bands (ev): -8.2777 -8.2777 -7.9864 -7.9864 -7.9466 -7.9466 -7.9338 -7.9338 1.9207 1.9207 1.9579 1.9579 2.2064 2.2064 2.7227 2.7227 4.8567 4.8567 5.0296 5.0296 5.2018 5.2018 5.6733 5.6733 5.7086 5.7086 7.4141 7.4141 8.4124 8.4124 8.9568 8.9568 9.0203 9.0203 10.0131 10.0131 11.0715 11.0715 11.5145 11.5145 11.8690 11.8690 14.5154 14.5154 14.6759 14.6759 16.3010 16.3010 16.5862 16.5862 16.7112 16.7112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2272 PWs) bands (ev): -8.2988 -8.2988 -7.9467 -7.9467 -7.9289 -7.9289 -7.9289 -7.9289 1.8145 1.8145 1.8145 1.8145 2.0898 2.0898 2.6768 2.6768 5.0547 5.0547 5.1086 5.1086 5.1086 5.1086 5.9502 5.9502 5.9502 5.9502 7.9929 7.9929 7.9929 7.9929 9.3130 9.3130 9.3317 9.3317 9.3317 9.3317 10.9524 10.9524 10.9524 10.9524 11.4500 11.4500 14.7905 14.7905 14.7905 14.7905 16.6168 16.6168 16.8449 16.8449 16.8449 16.8449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8547 ev ! total energy = -258.61479211 Ry Harris-Foulkes estimate = -258.61479211 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.11356448 Ry hartree contribution = 49.28453824 Ry xc contribution = -78.04353120 Ry ewald contribution = -211.74209886 Ry smearing contrib. (-TS) = -0.00013581 Ry convergence has been achieved in 14 iterations Writing output data file PtO2.save init_run : 0.74s CPU 0.80s WALL ( 1 calls) electrons : 23.23s CPU 23.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.46s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.63s CPU 20.03s WALL ( 14 calls) sum_band : 2.92s CPU 2.96s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.05s CPU 0.05s WALL ( 15 calls) newd : 0.61s CPU 0.62s WALL ( 15 calls) mix_rho : 0.02s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 580 calls) cegterg : 19.12s CPU 19.43s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.67s WALL ( 280 calls) addusdens : 0.34s CPU 0.35s WALL ( 14 calls) Called by *egterg: h_psi : 10.13s CPU 10.41s WALL ( 1201 calls) s_psi : 0.68s CPU 0.70s WALL ( 1201 calls) g_psi : 0.02s CPU 0.02s WALL ( 901 calls) cdiaghg : 6.80s CPU 6.84s WALL ( 1181 calls) cegterg:over : 0.68s CPU 0.64s WALL ( 901 calls) cegterg:upda : 0.43s CPU 0.42s WALL ( 901 calls) cegterg:last : 0.24s CPU 0.24s WALL ( 330 calls) cdiaghg:chol : 0.40s CPU 0.39s WALL ( 1181 calls) cdiaghg:inve : 0.25s CPU 0.24s WALL ( 1181 calls) cdiaghg:para : 0.44s CPU 0.42s WALL ( 2362 calls) Called by h_psi: h_psi:vloc : 8.50s CPU 8.70s WALL ( 1201 calls) h_psi:vnl : 1.60s CPU 1.69s WALL ( 1201 calls) add_vuspsi : 0.84s CPU 0.84s WALL ( 1201 calls) General routines calbec : 1.00s CPU 1.08s WALL ( 1481 calls) fft : 0.12s CPU 0.12s WALL ( 449 calls) ffts : 0.02s CPU 0.01s WALL ( 116 calls) fftw : 9.17s CPU 9.37s WALL ( 208384 calls) interpolate : 0.07s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 4.82s CPU 4.90s WALL ( 208949 calls) PWSCF : 25.90s CPU 27.23s WALL This run was terminated on: 20:45:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=