Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:23:43 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 75 56 15 2985 1888 275 Max 76 57 17 2992 1909 278 Sum 2733 2025 561 107591 68243 9939 bravais-lattice index = 14 lattice parameter (alat) = 8.9044 a.u. unit-cell volume = 706.0124 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 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)= 8.904389 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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 Cr 14.00 51.99610 Cr( 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: 107591 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 68243 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 476, 124) NL pseudopotentials 0.99 Mb ( 238, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2990) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.60 Mb ( 476, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.03 Mb ( 272, 2, 124) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 103.99115, renormalised to 104.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 39.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.3 secs total energy = -1155.32969359 Ry Harris-Foulkes estimate = -1159.71347089 Ry estimated scf accuracy < 5.67075069 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 5.4 total cpu time spent up to now is 18.5 secs total energy = -1146.36369663 Ry Harris-Foulkes estimate = -1164.55179581 Ry estimated scf accuracy < 80.52154868 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 5.0 total cpu time spent up to now is 25.6 secs total energy = -1157.95722449 Ry Harris-Foulkes estimate = -1159.12451426 Ry estimated scf accuracy < 4.52981128 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 2.0 total cpu time spent up to now is 29.6 secs total energy = -1158.00811549 Ry Harris-Foulkes estimate = -1158.23388123 Ry estimated scf accuracy < 1.17169128 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.3 total cpu time spent up to now is 33.6 secs total energy = -1158.04795313 Ry Harris-Foulkes estimate = -1158.08685316 Ry estimated scf accuracy < 0.24291164 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 5.9 total cpu time spent up to now is 40.3 secs total energy = -1158.10879717 Ry Harris-Foulkes estimate = -1158.11083369 Ry estimated scf accuracy < 0.01132711 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.09E-05, avg # of iterations = 7.5 total cpu time spent up to now is 46.9 secs total energy = -1158.10816835 Ry Harris-Foulkes estimate = -1158.11012696 Ry estimated scf accuracy < 0.00535102 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.15E-06, avg # of iterations = 9.9 total cpu time spent up to now is 54.4 secs total energy = -1158.10948796 Ry Harris-Foulkes estimate = -1158.10963560 Ry estimated scf accuracy < 0.00111898 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.9 total cpu time spent up to now is 59.1 secs total energy = -1158.10948422 Ry Harris-Foulkes estimate = -1158.10956584 Ry estimated scf accuracy < 0.00042268 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 3.6 total cpu time spent up to now is 63.8 secs total energy = -1158.10951288 Ry Harris-Foulkes estimate = -1158.10952383 Ry estimated scf accuracy < 0.00003156 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-08, avg # of iterations = 6.4 total cpu time spent up to now is 72.4 secs total energy = -1158.10953258 Ry Harris-Foulkes estimate = -1158.10953548 Ry estimated scf accuracy < 0.00002138 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 1.0 total cpu time spent up to now is 76.0 secs total energy = -1158.10953152 Ry Harris-Foulkes estimate = -1158.10953314 Ry estimated scf accuracy < 0.00000683 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-09, avg # of iterations = 3.5 total cpu time spent up to now is 80.9 secs total energy = -1158.10953266 Ry Harris-Foulkes estimate = -1158.10953266 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 7.2 total cpu time spent up to now is 89.6 secs total energy = -1158.10953272 Ry Harris-Foulkes estimate = -1158.10953276 Ry estimated scf accuracy < 0.00000021 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 93.7 secs total energy = -1158.10953272 Ry Harris-Foulkes estimate = -1158.10953273 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 4.7 total cpu time spent up to now is 99.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8409 PWs) bands (ev): -53.1103 -53.1103 -53.0532 -53.0532 -53.0532 -53.0532 -52.9242 -52.9242 -52.9242 -52.9242 -52.9242 -52.9242 -25.2739 -25.2739 -25.2739 -25.2739 -25.2414 -25.2414 -25.0421 -25.0421 -25.0421 -25.0421 -24.9093 -24.9093 -24.3260 -24.3260 -24.3260 -24.3260 -24.3178 -24.3178 -24.2345 -24.2345 -24.0906 -24.0906 -24.0906 -24.0906 -24.0343 -24.0343 -24.0343 -24.0343 -23.9932 -23.9932 -23.7329 -23.7329 -23.7306 -23.7306 -23.7306 -23.7306 9.6305 9.6305 12.5848 12.5848 12.5848 12.5848 13.0124 13.0124 13.0124 13.0124 13.4111 13.4111 13.7587 13.7587 13.9198 13.9198 13.9198 13.9198 14.5379 14.5379 14.5379 14.5379 15.1506 15.1506 15.1544 15.1544 15.3016 15.3016 15.3016 15.3016 15.7764 15.7764 15.7888 15.7888 16.1674 16.1674 16.1674 16.1674 16.2000 16.2000 16.4749 16.4749 16.5332 16.5332 16.5332 16.5332 16.7016 16.7016 16.7016 16.7016 18.1480 18.1480 18.1480 18.1480 18.3234 18.3234 18.3234 18.3234 18.4672 18.4672 18.9011 18.9011 18.9284 18.9284 18.9284 18.9284 19.5132 19.5132 19.5132 19.5132 20.0127 20.0127 20.0127 20.0127 20.0163 20.0163 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 0.2627 0.2627 0.2627 0.2627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8525 PWs) bands (ev): -53.1005 -53.1005 -53.0669 -53.0669 -53.0537 -53.0537 -52.9427 -52.9427 -52.9287 -52.9287 -52.9286 -52.9286 -25.2727 -25.2727 -25.2598 -25.2598 -25.2128 -25.2128 -25.0481 -25.0481 -25.0349 -25.0349 -24.9212 -24.9212 -24.3253 -24.3253 -24.3221 -24.3221 -24.2956 -24.2956 -24.2214 -24.2214 -24.1119 -24.1119 -24.0839 -24.0839 -24.0334 -24.0334 -24.0305 -24.0305 -23.9996 -23.9996 -23.8087 -23.8087 -23.7338 -23.7338 -23.7317 -23.7317 9.9531 9.9531 12.5065 12.5065 12.7303 12.7303 12.9238 12.9238 12.9854 12.9854 13.1501 13.1501 13.6534 13.6534 13.8351 13.8351 13.8897 13.8897 14.2556 14.2556 14.3103 14.3103 14.7815 14.7815 15.3856 15.3856 15.4879 15.4879 15.5926 15.5926 15.6551 15.6551 15.9352 15.9352 16.1355 16.1355 16.1808 16.1808 16.2250 16.2250 16.4814 16.4814 16.7431 16.7431 16.7868 16.7868 16.8427 16.8427 17.0143 17.0143 17.8465 17.8465 18.1963 18.1963 18.2559 18.2559 18.3144 18.3144 18.4142 18.4142 19.0159 19.0159 19.0188 19.0188 19.3609 19.3609 19.3715 19.3715 19.3795 19.3795 19.9903 19.9903 20.0115 20.0115 20.0597 20.0597 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 0.9998 0.9998 0.9808 0.9808 0.4081 0.4081 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 k = 0.0000 0.0000 0.4000 ( 8574 PWs) bands (ev): -53.0912 -53.0912 -53.0810 -53.0810 -53.0244 -53.0244 -52.9809 -52.9809 -52.9280 -52.9280 -52.9280 -52.9280 -25.2677 -25.2677 -25.2618 -25.2618 -25.1243 -25.1243 -25.0679 -25.0679 -25.0066 -25.0066 -24.9583 -24.9583 -24.3225 -24.3225 -24.3212 -24.3212 -24.2172 -24.2172 -24.1633 -24.1633 -24.1565 -24.1565 -24.0633 -24.0633 -24.0478 -24.0478 -24.0203 -24.0203 -24.0097 -24.0097 -23.9884 -23.9884 -23.7351 -23.7351 -23.7341 -23.7341 10.8355 10.8355 11.9727 11.9727 12.6531 12.6531 12.7472 12.7472 13.0262 13.0262 13.1589 13.1589 13.3599 13.3599 13.5214 13.5214 13.9752 13.9752 14.0469 14.0469 14.1899 14.1899 14.3032 14.3032 15.4646 15.4646 15.5061 15.5061 15.8167 15.8167 15.8316 15.8316 16.0287 16.0287 16.1220 16.1220 16.1550 16.1550 16.1726 16.1726 16.9052 16.9052 17.1963 17.1963 17.2898 17.2898 17.3679 17.3679 17.5472 17.5472 17.5792 17.5792 18.0031 18.0031 18.0298 18.0298 18.1502 18.1502 18.4477 18.4477 19.1456 19.1456 19.1652 19.1652 19.1807 19.1807 19.2475 19.2475 19.2912 19.2912 19.5165 19.5165 19.7707 19.7707 19.7873 19.7873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8516 PWs) bands (ev): -53.0931 -53.0931 -53.0629 -53.0629 -53.0524 -53.0524 -52.9426 -52.9426 -52.9401 -52.9401 -52.9275 -52.9275 -25.2662 -25.2662 -25.2255 -25.2255 -25.2063 -25.2063 -25.0463 -25.0463 -25.0336 -25.0336 -24.9326 -24.9326 -24.3260 -24.3260 -24.2968 -24.2968 -24.2889 -24.2889 -24.2095 -24.2095 -24.1143 -24.1143 -24.0914 -24.0914 -24.0333 -24.0333 -24.0282 -24.0282 -24.0024 -24.0024 -23.8123 -23.8123 -23.8067 -23.8067 -23.7330 -23.7330 10.2635 10.2635 12.5569 12.5569 12.7315 12.7315 12.8187 12.8187 12.9766 12.9766 13.0212 13.0212 13.5841 13.5841 13.7466 13.7466 13.8844 13.8844 14.0405 14.0405 14.2438 14.2438 14.6492 14.6492 15.3078 15.3078 15.4583 15.4583 15.6356 15.6356 15.8717 15.8717 16.0437 16.0437 16.1713 16.1713 16.2933 16.2933 16.3765 16.3765 16.5419 16.5419 16.6782 16.6782 16.8142 16.8142 16.9657 16.9657 17.3734 17.3734 17.9625 17.9625 18.0337 18.0337 18.2034 18.2034 18.3263 18.3263 18.4999 18.4999 18.9792 18.9792 19.2038 19.2038 19.2372 19.2372 19.4182 19.4182 19.4411 19.4411 19.8736 19.8736 19.9579 19.9579 19.9802 19.9802 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 0.9996 0.9996 0.2234 0.2234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8538 PWs) bands (ev): -53.0837 -53.0837 -53.0677 -53.0677 -53.0225 -53.0225 -52.9802 -52.9802 -52.9415 -52.9415 -52.9281 -52.9281 -25.2650 -25.2650 -25.2172 -25.2172 -25.1224 -25.1224 -25.0635 -25.0635 -25.0107 -25.0107 -24.9670 -24.9670 -24.3260 -24.3260 -24.2892 -24.2892 -24.2082 -24.2082 -24.1622 -24.1622 -24.1485 -24.1485 -24.0779 -24.0779 -24.0468 -24.0468 -24.0278 -24.0278 -24.0059 -24.0059 -23.9854 -23.9854 -23.8106 -23.8106 -23.7341 -23.7341 11.1013 11.1013 12.1229 12.1229 12.6405 12.6405 12.7097 12.7097 12.9718 12.9718 13.0513 13.0513 13.3210 13.3210 13.5808 13.5808 13.8979 13.8979 13.9937 13.9937 14.1454 14.1454 14.4144 14.4144 15.0262 15.0262 15.1316 15.1316 15.9553 15.9553 16.0804 16.0804 16.1841 16.1841 16.2770 16.2770 16.3250 16.3250 16.4719 16.4719 16.7142 16.7142 16.9707 16.9707 17.2282 17.2282 17.4693 17.4693 17.7448 17.7448 17.8999 17.8999 17.9702 17.9702 18.1479 18.1479 18.1947 18.1947 18.6332 18.6332 18.9806 18.9806 19.0030 19.0030 19.0340 19.0340 19.3876 19.3876 19.5036 19.5036 19.5729 19.5729 19.7592 19.7592 19.8043 19.8043 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 k = 0.0000 0.4000 0.4000 ( 8536 PWs) bands (ev): -53.0814 -53.0814 -53.0387 -53.0387 -53.0197 -53.0197 -52.9841 -52.9841 -52.9735 -52.9735 -52.9262 -52.9262 -25.2646 -25.2646 -25.1314 -25.1314 -25.1089 -25.1089 -25.0604 -25.0604 -25.0212 -25.0212 -24.9931 -24.9931 -24.3257 -24.3257 -24.2004 -24.2004 -24.1837 -24.1837 -24.1549 -24.1549 -24.1364 -24.1364 -24.0993 -24.0993 -24.0540 -24.0540 -24.0411 -24.0411 -24.0086 -24.0086 -23.9910 -23.9910 -23.9702 -23.9702 -23.7352 -23.7352 11.7341 11.7341 12.1873 12.1873 12.4951 12.4951 12.8662 12.8662 12.9715 12.9715 12.9996 12.9996 13.3100 13.3100 13.6230 13.6230 13.8057 13.8057 13.9651 13.9651 14.1106 14.1106 14.2706 14.2706 14.3452 14.3452 14.6155 14.6155 16.1600 16.1600 16.2430 16.2430 16.3366 16.3366 16.4737 16.4737 16.5460 16.5460 16.6749 16.6749 16.7760 16.7760 17.1689 17.1689 17.4226 17.4226 17.6863 17.6863 17.7420 17.7420 17.7967 17.7967 18.0438 18.0438 18.2933 18.2933 18.6255 18.6255 18.8107 18.8107 18.8835 18.8835 18.9808 18.9808 19.0528 19.0528 19.1707 19.1707 19.3135 19.3135 19.5615 19.5615 19.6556 19.6556 19.7362 19.7362 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 0.7652 0.7652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8541 PWs) bands (ev): -53.0868 -53.0868 -53.0558 -53.0558 -53.0557 -53.0557 -52.9429 -52.9429 -52.9428 -52.9428 -52.9415 -52.9415 -25.2248 -25.2248 -25.2235 -25.2235 -25.2030 -25.2030 -25.0425 -25.0425 -25.0354 -25.0354 -24.9435 -24.9435 -24.3134 -24.3134 -24.2845 -24.2845 -24.2834 -24.2834 -24.1996 -24.1996 -24.1128 -24.1128 -24.0984 -24.0984 -24.0417 -24.0417 -24.0211 -24.0211 -24.0065 -24.0065 -23.8214 -23.8214 -23.8091 -23.8091 -23.7999 -23.7999 10.5613 10.5613 12.6409 12.6409 12.6840 12.6840 12.8002 12.8002 12.8735 12.8735 12.9854 12.9854 13.5194 13.5194 13.7037 13.7037 13.7422 13.7422 14.0487 14.0487 14.2174 14.2174 14.3476 14.3476 15.2462 15.2462 15.6194 15.6194 15.7052 15.7052 16.1056 16.1056 16.1778 16.1778 16.2479 16.2479 16.2768 16.2768 16.4120 16.4120 16.5703 16.5703 16.7752 16.7752 16.8585 16.8585 16.8858 16.8858 17.6725 17.6725 17.9796 17.9796 18.0461 18.0461 18.2645 18.2645 18.3720 18.3720 18.4804 18.4804 19.0063 19.0063 19.0271 19.0271 19.0483 19.0483 19.5622 19.5622 19.5713 19.5713 19.7613 19.7613 19.7862 19.7862 19.8831 19.8831 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 0.9644 0.9644 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8531 PWs) bands (ev): -53.0728 -53.0728 -53.0635 -53.0635 -53.0242 -53.0242 -52.9796 -52.9796 -52.9413 -52.9413 -52.9407 -52.9407 -25.2205 -25.2205 -25.2140 -25.2140 -25.1208 -25.1208 -25.0603 -25.0603 -25.0155 -25.0155 -24.9753 -24.9753 -24.3092 -24.3092 -24.2778 -24.2778 -24.2004 -24.2004 -24.1602 -24.1602 -24.1424 -24.1424 -24.0825 -24.0825 -24.0549 -24.0549 -24.0249 -24.0249 -24.0096 -24.0096 -23.9858 -23.9858 -23.8194 -23.8194 -23.8014 -23.8014 11.3542 11.3542 12.2646 12.2646 12.6469 12.6469 12.6812 12.6812 12.8778 12.8778 13.0257 13.0257 13.2939 13.2939 13.5723 13.5723 13.7961 13.7961 13.9925 13.9925 14.1087 14.1087 14.1828 14.1828 15.0418 15.0418 15.2655 15.2655 16.0049 16.0049 16.0892 16.0892 16.2763 16.2763 16.3870 16.3870 16.4883 16.4883 16.5371 16.5371 16.7894 16.7894 16.8191 16.8191 17.3301 17.3301 17.4000 17.4000 17.8270 17.8270 17.9623 17.9623 18.1456 18.1456 18.2008 18.2008 18.3746 18.3746 18.5552 18.5552 18.8548 18.8548 18.9074 18.9074 19.1117 19.1117 19.3876 19.3876 19.4650 19.4650 19.6494 19.6494 19.6743 19.6743 19.7362 19.7362 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 0.9997 0.9997 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8539 PWs) bands (ev): -53.0656 -53.0656 -53.0362 -53.0362 -53.0210 -53.0210 -52.9838 -52.9838 -52.9750 -52.9750 -52.9424 -52.9424 -25.2173 -25.2173 -25.1278 -25.1278 -25.1103 -25.1103 -25.0582 -25.0582 -25.0266 -25.0266 -24.9998 -24.9998 -24.2998 -24.2998 -24.2001 -24.2001 -24.1778 -24.1778 -24.1500 -24.1500 -24.1358 -24.1358 -24.0922 -24.0922 -24.0636 -24.0636 -24.0340 -24.0340 -24.0161 -24.0161 -23.9979 -23.9979 -23.9706 -23.9706 -23.8099 -23.8099 11.9460 11.9460 12.3350 12.3350 12.5234 12.5234 12.7857 12.7857 12.8545 12.8545 13.0309 13.0309 13.3120 13.3120 13.5249 13.5249 13.6687 13.6687 13.8379 13.8379 13.9810 13.9810 14.0161 14.0161 14.7590 14.7590 15.2046 15.2046 16.2120 16.2120 16.2762 16.2762 16.3694 16.3694 16.4630 16.4630 16.5596 16.5596 16.7210 16.7210 16.8676 16.8676 17.0431 17.0431 17.2520 17.2520 17.6084 17.6084 17.9538 17.9538 18.0499 18.0499 18.1827 18.1827 18.3181 18.3181 18.6276 18.6276 18.6535 18.6535 18.8088 18.8088 18.9618 18.9618 19.0660 19.0660 19.1692 19.1692 19.4014 19.4014 19.4971 19.4971 19.5465 19.5465 19.6055 19.6055 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 0.9999 0.9999 0.3460 0.3460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8471 PWs) bands (ev): -53.0311 -53.0311 -53.0229 -53.0229 -53.0227 -53.0227 -52.9782 -52.9782 -52.9782 -52.9782 -52.9731 -52.9731 -25.1223 -25.1223 -25.1172 -25.1172 -25.1112 -25.1112 -25.0521 -25.0521 -25.0429 -25.0429 -25.0246 -25.0246 -24.2296 -24.2296 -24.1808 -24.1808 -24.1606 -24.1606 -24.1410 -24.1410 -24.1327 -24.1327 -24.0791 -24.0791 -24.0704 -24.0704 -24.0360 -24.0360 -24.0309 -24.0309 -24.0183 -24.0183 -23.9770 -23.9770 -23.9641 -23.9641 12.3931 12.3931 12.5369 12.5369 12.5483 12.5483 12.6674 12.6674 12.7834 12.7834 13.1051 13.1051 13.2129 13.2129 13.4600 13.4600 13.5729 13.5729 13.6571 13.6571 13.8068 13.8068 13.8426 13.8426 15.4759 15.4759 15.7794 15.7794 15.8730 15.8730 16.2828 16.2828 16.4168 16.4168 16.6230 16.6230 16.6915 16.6915 16.9124 16.9124 16.9596 16.9596 17.0040 17.0040 17.1395 17.1395 17.1992 17.1992 17.9098 17.9098 18.0734 18.0734 18.4237 18.4237 18.6384 18.6384 18.7592 18.7592 18.7665 18.7665 19.0323 19.0323 19.0672 19.0672 19.1317 19.1317 19.2243 19.2243 19.2551 19.2551 19.4126 19.4126 19.4677 19.4677 19.5157 19.5157 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 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 0.0000 0.0000 the Fermi energy is 18.3094 ev ! total energy = -1158.10953272 Ry Harris-Foulkes estimate = -1158.10953273 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -352.13508189 Ry hartree contribution = 242.97906588 Ry xc contribution = -165.93694178 Ry ewald contribution = -883.01597906 Ry smearing contrib. (-TS) = -0.00059588 Ry convergence has been achieved in 16 iterations Writing output data file Cr3Pt.save init_run : 1.89s CPU 2.14s WALL ( 1 calls) electrons : 94.88s CPU 96.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.73s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 83.52s CPU 84.71s WALL ( 16 calls) sum_band : 9.46s CPU 9.58s WALL ( 16 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.08s WALL ( 17 calls) newd : 1.75s CPU 1.77s WALL ( 17 calls) mix_rho : 0.10s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.21s WALL ( 330 calls) cegterg : 80.36s CPU 81.11s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.45s WALL ( 160 calls) addusdens : 0.62s CPU 0.63s WALL ( 16 calls) Called by *egterg: h_psi : 43.29s CPU 43.69s WALL ( 903 calls) s_psi : 2.89s CPU 2.87s WALL ( 903 calls) g_psi : 0.10s CPU 0.10s WALL ( 733 calls) cdiaghg : 24.97s CPU 25.29s WALL ( 893 calls) cegterg:over : 3.68s CPU 3.62s WALL ( 733 calls) cegterg:upda : 3.40s CPU 3.42s WALL ( 733 calls) cegterg:last : 1.08s CPU 1.07s WALL ( 162 calls) cdiaghg:chol : 1.49s CPU 1.58s WALL ( 893 calls) cdiaghg:inve : 1.26s CPU 1.21s WALL ( 893 calls) cdiaghg:para : 2.04s CPU 2.15s WALL ( 1786 calls) Called by h_psi: h_psi:vloc : 34.80s CPU 35.28s WALL ( 903 calls) h_psi:vnl : 8.29s CPU 8.22s WALL ( 903 calls) add_vuspsi : 4.42s CPU 4.46s WALL ( 903 calls) General routines calbec : 5.18s CPU 5.11s WALL ( 1063 calls) fft : 0.18s CPU 0.18s WALL ( 511 calls) ffts : 0.05s CPU 0.04s WALL ( 132 calls) fftw : 39.01s CPU 39.58s WALL ( 257272 calls) interpolate : 0.10s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 13.31s CPU 13.55s WALL ( 257915 calls) PWSCF : 1m39.50s CPU 1m43.72s WALL This run was terminated on: 17:25:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=