Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:31:25 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 93 71 19 4089 2681 386 Max 94 72 21 4094 2703 389 Sum 3381 2561 697 147277 96969 13949 bravais-lattice index = 14 lattice parameter (alat) = 9.9967 a.u. unit-cell volume = 998.9955 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.996650 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 H 1.00 1.00790 H( 1.00) Ti 12.00 47.86700 Ti( 1.00) Au 11.00 196.96660 Au( 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: 147277 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 96969 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 680, 120) NL pseudopotentials 1.47 Mb ( 340, 284) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4094) G-vector shells 0.01 Mb ( 717) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.98 Mb ( 680, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.04 Mb ( 284, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 99.32810, renormalised to 100.00000 Starting wfc are 48 randomized atomic wfcs + 72 random wfc total cpu time spent up to now is 3.0 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.8 total cpu time spent up to now is 18.6 secs total energy = -867.52375079 Ry Harris-Foulkes estimate = -870.72345807 Ry estimated scf accuracy < 3.98488372 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 25.3 secs total energy = -868.68409080 Ry Harris-Foulkes estimate = -872.53240459 Ry estimated scf accuracy < 8.34714200 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-03, avg # of iterations = 3.2 total cpu time spent up to now is 31.1 secs total energy = -869.85750264 Ry Harris-Foulkes estimate = -869.94107776 Ry estimated scf accuracy < 0.19414087 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 10.2 total cpu time spent up to now is 42.4 secs total energy = -869.93211586 Ry Harris-Foulkes estimate = -869.93524792 Ry estimated scf accuracy < 0.00818758 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.19E-06, avg # of iterations = 12.3 total cpu time spent up to now is 54.2 secs total energy = -869.93344619 Ry Harris-Foulkes estimate = -869.93384202 Ry estimated scf accuracy < 0.00081422 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 6.9 total cpu time spent up to now is 62.2 secs total energy = -869.93366204 Ry Harris-Foulkes estimate = -869.93379028 Ry estimated scf accuracy < 0.00030866 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.6 total cpu time spent up to now is 67.4 secs total energy = -869.93372294 Ry Harris-Foulkes estimate = -869.93372301 Ry estimated scf accuracy < 0.00000084 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 5.7 total cpu time spent up to now is 77.3 secs total energy = -869.93372593 Ry Harris-Foulkes estimate = -869.93372686 Ry estimated scf accuracy < 0.00000214 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 3.8 total cpu time spent up to now is 83.6 secs total energy = -869.93372635 Ry Harris-Foulkes estimate = -869.93372638 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-11, avg # of iterations = 3.8 total cpu time spent up to now is 89.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12053 PWs) bands (ev): -43.2869 -43.2869 -43.2504 -43.2504 -43.2504 -43.2504 -43.1417 -43.1417 -43.1417 -43.1417 -43.1417 -43.1417 -20.0998 -20.0998 -20.0998 -20.0998 -20.0470 -20.0470 -19.9538 -19.9538 -19.9538 -19.9538 -19.8085 -19.8085 -19.4590 -19.4590 -19.4590 -19.4590 -19.4567 -19.4567 -19.4352 -19.4352 -19.3052 -19.3052 -19.3052 -19.3052 -19.2535 -19.2535 -19.2535 -19.2535 -19.2198 -19.2198 -18.8933 -18.8933 -18.8897 -18.8897 -18.8897 -18.8897 4.4167 4.4167 6.9552 6.9552 6.9552 6.9552 7.7553 7.7553 7.7553 7.7553 7.7650 7.7650 8.0358 8.0358 8.0358 8.0358 8.6962 8.6962 8.6962 8.6962 9.2598 9.2598 9.3258 9.3258 9.4057 9.4057 9.4057 9.4057 9.8752 9.8752 10.3937 10.3937 10.3937 10.3937 11.3812 11.3812 11.5399 11.5399 11.9926 11.9926 11.9926 11.9926 12.0801 12.0801 12.4289 12.4289 12.4289 12.4289 12.9666 12.9666 12.9666 12.9666 13.2207 13.2207 14.1348 14.1348 14.1348 14.1348 14.2657 14.2657 15.4138 15.4138 15.4300 15.4300 15.4300 15.4300 15.9042 15.9042 16.0403 16.0403 16.0404 16.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12053 PWs) bands (ev): -43.2813 -43.2813 -43.2530 -43.2530 -43.2423 -43.2423 -43.1531 -43.1531 -43.1417 -43.1417 -43.1417 -43.1417 -20.0975 -20.0975 -20.0825 -20.0825 -20.0301 -20.0301 -19.9532 -19.9532 -19.9425 -19.9425 -19.8187 -19.8187 -19.4603 -19.4603 -19.4565 -19.4565 -19.4398 -19.4398 -19.4127 -19.4127 -19.3245 -19.3245 -19.2984 -19.2984 -19.2518 -19.2518 -19.2499 -19.2499 -19.2251 -19.2251 -18.9642 -18.9642 -18.8923 -18.8923 -18.8902 -18.8902 4.6478 4.6478 6.6990 6.6990 7.0629 7.0629 7.6574 7.6574 7.6684 7.6684 7.8460 7.8460 8.0972 8.0972 8.1323 8.1323 8.5695 8.5695 8.6693 8.6693 9.1118 9.1118 9.3712 9.3712 9.3810 9.3810 9.4600 9.4600 9.8219 9.8219 10.1708 10.1708 10.2708 10.2708 10.8406 10.8406 11.7694 11.7694 12.0671 12.0671 12.3147 12.3147 12.4867 12.4867 12.5630 12.5630 12.7194 12.7194 12.9399 12.9399 13.0837 13.0837 13.3693 13.3693 14.0883 14.0883 14.1001 14.1001 14.2155 14.2155 15.4397 15.4397 15.4419 15.4419 15.5264 15.5264 15.8544 15.8544 15.8565 15.8565 16.2249 16.2252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12068 PWs) bands (ev): -43.2702 -43.2702 -43.2601 -43.2601 -43.2172 -43.2172 -43.1825 -43.1825 -43.1417 -43.1417 -43.1417 -43.1417 -20.0911 -20.0911 -20.0828 -20.0828 -19.9785 -19.9785 -19.9569 -19.9569 -19.9015 -19.9015 -19.8493 -19.8493 -19.4519 -19.4519 -19.4506 -19.4506 -19.4134 -19.4134 -19.3665 -19.3665 -19.3199 -19.3199 -19.2785 -19.2785 -19.2622 -19.2622 -19.2417 -19.2417 -19.2336 -19.2336 -19.1405 -19.1405 -18.8922 -18.8922 -18.8913 -18.8913 5.2776 5.2776 6.0820 6.0820 7.3161 7.3161 7.5463 7.5463 7.5590 7.5590 7.6502 7.6502 8.1607 8.1607 8.2357 8.2357 8.4125 8.4125 8.5532 8.5532 9.1430 9.1430 9.2909 9.2909 9.5376 9.5376 9.6681 9.6681 9.7476 9.7476 9.9768 9.9768 10.0756 10.0756 10.2421 10.2421 11.9788 11.9788 12.0552 12.0552 12.7263 12.7263 12.7713 12.7713 12.8731 12.8731 12.8738 12.8738 13.4144 13.4144 13.5397 13.5397 13.7135 13.7135 13.9383 13.9383 13.9389 13.9389 14.0505 14.0505 15.3131 15.3131 15.4538 15.4538 15.5122 15.5122 15.5153 15.5153 15.6366 15.6366 15.6497 15.6497 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 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12078 PWs) bands (ev): -43.2756 -43.2756 -43.2494 -43.2494 -43.2403 -43.2403 -43.1542 -43.1542 -43.1521 -43.1521 -43.1417 -43.1417 -20.0902 -20.0902 -20.0577 -20.0577 -20.0239 -20.0239 -19.9479 -19.9479 -19.9379 -19.9379 -19.8283 -19.8283 -19.4627 -19.4627 -19.4420 -19.4420 -19.4224 -19.4224 -19.4038 -19.4038 -19.3269 -19.3269 -19.3057 -19.3057 -19.2521 -19.2521 -19.2485 -19.2485 -19.2275 -19.2275 -18.9682 -18.9682 -18.9608 -18.9608 -18.8913 -18.8913 4.8713 4.8713 6.7143 6.7143 6.9244 6.9244 7.5838 7.5838 7.6404 7.6404 7.8291 7.8291 8.1117 8.1117 8.2458 8.2458 8.5085 8.5085 8.6546 8.6546 9.0124 9.0124 9.3748 9.3748 9.4247 9.4247 9.5076 9.5076 9.7824 9.7824 9.9515 9.9515 10.2396 10.2396 10.4234 10.4234 11.9876 11.9876 12.2870 12.2870 12.4002 12.4002 12.6634 12.6634 12.7415 12.7415 12.8300 12.8300 13.0228 13.0228 13.1639 13.1639 13.4961 13.4961 14.0820 14.0820 14.1299 14.1299 14.2251 14.2251 15.3359 15.3359 15.4644 15.4644 15.5172 15.5172 15.6609 15.6609 15.8581 15.8581 16.0076 16.0077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12069 PWs) bands (ev): -43.2662 -43.2662 -43.2524 -43.2524 -43.2176 -43.2176 -43.1828 -43.1828 -43.1531 -43.1531 -43.1417 -43.1417 -20.0880 -20.0880 -20.0454 -20.0454 -19.9751 -19.9751 -19.9502 -19.9502 -19.9050 -19.9050 -19.8567 -19.8567 -19.4568 -19.4568 -19.4251 -19.4251 -19.4011 -19.4011 -19.3597 -19.3597 -19.3201 -19.3201 -19.2930 -19.2930 -19.2633 -19.2633 -19.2455 -19.2455 -19.2288 -19.2288 -19.1400 -19.1400 -18.9647 -18.9647 -18.8916 -18.8916 5.4763 5.4763 6.2309 6.2309 7.0706 7.0706 7.4079 7.4079 7.4934 7.4934 7.8376 7.8376 8.1318 8.1318 8.2897 8.2897 8.4291 8.4291 8.5612 8.5612 9.0498 9.0498 9.3428 9.3428 9.4685 9.4685 9.6713 9.6713 9.7197 9.7197 9.8243 9.8243 9.9620 9.9620 10.1381 10.1381 12.0865 12.0865 12.2409 12.2409 12.7033 12.7033 12.8576 12.8576 12.9789 12.9789 13.1475 13.1475 13.2762 13.2762 13.6250 13.6250 13.7599 13.7599 13.9798 13.9798 14.0737 14.0737 14.3233 14.3233 15.1705 15.1705 15.2207 15.2207 15.3756 15.3756 15.4070 15.4070 15.5996 15.5996 15.8833 15.8854 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 0.7885 0.7885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12104 PWs) bands (ev): -43.2631 -43.2631 -43.2295 -43.2295 -43.2142 -43.2142 -43.1871 -43.1871 -43.1786 -43.1786 -43.1417 -43.1417 -20.0885 -20.0885 -19.9834 -19.9834 -19.9584 -19.9584 -19.9338 -19.9338 -19.9108 -19.9108 -19.8783 -19.8783 -19.4542 -19.4542 -19.3860 -19.3860 -19.3605 -19.3605 -19.3314 -19.3314 -19.3179 -19.3179 -19.3061 -19.3061 -19.2739 -19.2739 -19.2463 -19.2463 -19.2245 -19.2245 -19.1490 -19.1490 -19.1272 -19.1272 -18.8920 -18.8920 5.9946 5.9946 6.5447 6.5447 6.6818 6.6818 7.1015 7.1015 7.4026 7.4026 7.9281 7.9281 8.1664 8.1664 8.3365 8.3365 8.3959 8.3959 8.4563 8.4563 8.9783 8.9783 9.1591 9.1591 9.3518 9.3518 9.4973 9.4973 9.5796 9.5796 9.8365 9.8365 10.1309 10.1309 10.2502 10.2502 12.0294 12.0294 12.5428 12.5428 12.6566 12.6566 12.8244 12.8244 12.8644 12.8644 13.6914 13.6914 13.7470 13.7470 13.8739 13.8739 13.9998 13.9998 14.0919 14.0919 14.1325 14.1325 14.7072 14.7072 14.9676 14.9676 14.9999 14.9999 15.0604 15.0604 15.0850 15.0850 15.2323 15.2323 15.2972 15.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9053 0.9053 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12080 PWs) bands (ev): -43.2690 -43.2690 -43.2425 -43.2425 -43.2425 -43.2425 -43.1541 -43.1541 -43.1540 -43.1540 -43.1515 -43.1515 -20.0584 -20.0584 -20.0530 -20.0530 -20.0209 -20.0209 -19.9422 -19.9422 -19.9350 -19.9350 -19.8372 -19.8372 -19.4586 -19.4586 -19.4213 -19.4213 -19.4179 -19.4179 -19.3965 -19.3965 -19.3257 -19.3257 -19.3120 -19.3120 -19.2604 -19.2604 -19.2414 -19.2414 -19.2313 -19.2313 -18.9747 -18.9747 -18.9645 -18.9645 -18.9545 -18.9545 5.0863 5.0863 6.7711 6.7711 6.8401 6.8401 7.5482 7.5482 7.6104 7.6104 7.6145 7.6145 8.2234 8.2234 8.3079 8.3079 8.5021 8.5021 8.6525 8.6525 8.9113 8.9113 9.4092 9.4092 9.5059 9.5059 9.5243 9.5243 9.7440 9.7440 9.8784 9.8784 10.1405 10.1405 10.1462 10.1462 12.0552 12.0552 12.3292 12.3292 12.5490 12.5490 12.8257 12.8257 12.8381 12.8381 12.9552 12.9552 13.1277 13.1277 13.1507 13.1507 13.6399 13.6399 14.1394 14.1394 14.1705 14.1705 14.2453 14.2453 15.2228 15.2228 15.2493 15.2493 15.5068 15.5068 15.7685 15.7685 15.7894 15.7894 15.9286 15.9287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12047 PWs) bands (ev): -43.2577 -43.2577 -43.2487 -43.2487 -43.2182 -43.2182 -43.1831 -43.1831 -43.1535 -43.1535 -43.1528 -43.1528 -20.0514 -20.0514 -20.0409 -20.0409 -19.9720 -19.9720 -19.9450 -19.9450 -19.9074 -19.9074 -19.8637 -19.8637 -19.4474 -19.4474 -19.4112 -19.4112 -19.3925 -19.3925 -19.3536 -19.3536 -19.3205 -19.3205 -19.2972 -19.2972 -19.2714 -19.2714 -19.2429 -19.2429 -19.2318 -19.2318 -19.1400 -19.1400 -18.9722 -18.9722 -18.9565 -18.9565 5.6633 5.6633 6.3605 6.3605 7.0185 7.0185 7.2764 7.2764 7.5432 7.5432 7.5837 7.5837 8.2441 8.2441 8.3316 8.3316 8.4590 8.4590 8.5632 8.5632 9.0079 9.0079 9.3661 9.3661 9.5299 9.5299 9.5893 9.5893 9.7157 9.7157 9.7651 9.7651 9.8898 9.8898 10.0781 10.0781 12.1059 12.1059 12.2318 12.2318 12.8247 12.8247 12.9621 12.9621 13.1121 13.1121 13.1616 13.1616 13.2410 13.2410 13.4102 13.4102 13.9393 13.9393 14.1181 14.1181 14.3196 14.3196 14.3574 14.3574 14.9033 14.9033 15.0184 15.0184 15.3624 15.3624 15.4302 15.4302 15.6487 15.6487 15.8061 15.8062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12074 PWs) bands (ev): -43.2519 -43.2519 -43.2276 -43.2276 -43.2154 -43.2154 -43.1865 -43.1865 -43.1798 -43.1798 -43.1533 -43.1533 -20.0467 -20.0467 -19.9789 -19.9789 -19.9584 -19.9584 -19.9328 -19.9328 -19.9118 -19.9118 -19.8841 -19.8841 -19.4349 -19.4349 -19.3777 -19.3777 -19.3557 -19.3557 -19.3305 -19.3305 -19.3174 -19.3174 -19.3022 -19.3022 -19.2789 -19.2789 -19.2471 -19.2471 -19.2320 -19.2320 -19.1518 -19.1518 -19.1252 -19.1252 -18.9636 -18.9636 6.1447 6.1447 6.6177 6.6177 6.7736 6.7736 7.1096 7.1096 7.3034 7.3034 7.5777 7.5777 8.3026 8.3026 8.3556 8.3556 8.4619 8.4619 8.4904 8.4904 8.9833 8.9833 9.1785 9.1785 9.4613 9.4613 9.5498 9.5498 9.6130 9.6130 9.8378 9.8378 10.0182 10.0182 10.1141 10.1141 12.0726 12.0726 12.5035 12.5035 12.6391 12.6391 12.8757 12.8757 13.0885 13.0885 13.1435 13.1435 13.5544 13.5544 13.8599 13.8599 14.2052 14.2052 14.3057 14.3057 14.3513 14.3513 14.3936 14.3936 14.7805 14.7805 14.8348 14.8348 15.2122 15.2122 15.2491 15.2491 15.3649 15.3649 15.5613 15.5613 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12070 PWs) bands (ev): -43.2261 -43.2261 -43.2190 -43.2190 -43.2189 -43.2189 -43.1849 -43.1849 -43.1848 -43.1848 -43.1812 -43.1812 -19.9711 -19.9711 -19.9704 -19.9704 -19.9558 -19.9558 -19.9264 -19.9264 -19.9202 -19.9202 -19.9005 -19.9005 -19.3823 -19.3823 -19.3593 -19.3593 -19.3368 -19.3368 -19.3196 -19.3196 -19.3159 -19.3159 -19.2903 -19.2903 -19.2872 -19.2872 -19.2499 -19.2499 -19.2450 -19.2450 -19.1661 -19.1661 -19.1299 -19.1299 -19.1153 -19.1153 6.5107 6.5107 6.7757 6.7757 6.8852 6.8852 7.1262 7.1262 7.1488 7.1488 7.1766 7.1766 8.3674 8.3674 8.3688 8.3688 8.4843 8.4843 8.5145 8.5145 8.9422 8.9422 9.0513 9.0513 9.6074 9.6074 9.6355 9.6355 9.7804 9.7804 9.8041 9.8041 9.9652 9.9652 10.0079 10.0079 12.1978 12.1978 12.4079 12.4079 12.5740 12.5740 12.7466 12.7466 12.8788 12.8788 12.9420 12.9420 13.8015 13.8015 13.8547 13.8547 14.2165 14.2165 14.4367 14.4367 14.4822 14.4822 14.5142 14.5142 14.7986 14.7986 14.8117 14.8117 15.0708 15.0708 15.1004 15.1004 15.5068 15.5068 15.6666 15.6672 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 0.1490 0.1490 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.7778 ev ! total energy = -869.93372637 Ry Harris-Foulkes estimate = -869.93372637 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -219.18440837 Ry hartree contribution = 159.10894197 Ry xc contribution = -154.09883427 Ry ewald contribution = -655.75909535 Ry smearing contrib. (-TS) = -0.00033036 Ry convergence has been achieved in 10 iterations Writing output data file Ti3H3Au.save init_run : 1.74s CPU 1.82s WALL ( 1 calls) electrons : 83.57s CPU 86.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.42s CPU 1.45s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.67s CPU 77.79s WALL ( 10 calls) sum_band : 6.66s CPU 7.16s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.16s CPU 1.62s WALL ( 11 calls) mix_rho : 0.08s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.20s WALL ( 210 calls) cegterg : 72.93s CPU 74.93s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.30s WALL ( 100 calls) addusdens : 0.32s CPU 0.74s WALL ( 10 calls) Called by *egterg: h_psi : 37.39s CPU 37.75s WALL ( 733 calls) s_psi : 2.54s CPU 2.50s WALL ( 733 calls) g_psi : 0.11s CPU 0.12s WALL ( 623 calls) cdiaghg : 23.12s CPU 23.49s WALL ( 723 calls) cegterg:over : 4.10s CPU 4.07s WALL ( 623 calls) cegterg:upda : 3.84s CPU 3.85s WALL ( 623 calls) cegterg:last : 1.46s CPU 1.45s WALL ( 117 calls) cdiaghg:chol : 1.34s CPU 1.48s WALL ( 723 calls) cdiaghg:inve : 1.14s CPU 1.14s WALL ( 723 calls) cdiaghg:para : 2.02s CPU 2.03s WALL ( 1446 calls) Called by h_psi: h_psi:vloc : 29.56s CPU 30.03s WALL ( 733 calls) h_psi:vnl : 7.64s CPU 7.56s WALL ( 733 calls) add_vuspsi : 4.03s CPU 4.04s WALL ( 733 calls) General routines calbec : 4.61s CPU 4.54s WALL ( 833 calls) fft : 0.13s CPU 0.14s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 32.13s CPU 32.47s WALL ( 184936 calls) interpolate : 0.06s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 11.13s CPU 11.13s WALL ( 185345 calls) PWSCF : 1m28.56s CPU 1m32.62s WALL This run was terminated on: 13:32:57 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=