Program PWSCF v.5.1.1 starts on 19Jul2015 at 23: 7:22 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 21 6 2448 526 84 Max 61 22 7 2453 540 91 Sum 2893 1049 305 117617 25533 4139 bravais-lattice index = 14 lattice parameter (alat) = 7.9557 a.u. unit-cell volume = 503.5502 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.955746 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: /home/autes/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: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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) 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: E 1 3C2 -3C2 2 -2 4 -4 3 -3 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h-3s_h 26 -26 28 -28 27 -27 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 -E -1 -6C4 -7 -8 -15 -16 -12 -11 -8C3 -17 -19 -20 -18 -24 -21 -22 -23 -i -25 -6S4 -31 -32 -39 -40 -36 -35 -8S6 -41 -43 -44 -42 -48 -45 -46 -47 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: 117617 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 25533 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 142, 60) NL pseudopotentials 0.15 Mb ( 71, 140) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2450) G-vector shells 0.00 Mb ( 570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 142, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.26 Mb ( 140, 2, 60) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 49.99406, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 39.4 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 51.3 secs total energy = -481.34894089 Ry Harris-Foulkes estimate = -481.49078216 Ry estimated scf accuracy < 0.36847082 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 56.6 secs total energy = -481.35131484 Ry Harris-Foulkes estimate = -481.37817769 Ry estimated scf accuracy < 0.05907521 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 3.2 total cpu time spent up to now is 62.5 secs total energy = -481.35938920 Ry Harris-Foulkes estimate = -481.36205348 Ry estimated scf accuracy < 0.00601573 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 5.0 total cpu time spent up to now is 71.3 secs total energy = -481.36000233 Ry Harris-Foulkes estimate = -481.36190752 Ry estimated scf accuracy < 0.00362641 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.25E-06, avg # of iterations = 3.0 total cpu time spent up to now is 77.1 secs total energy = -481.36081963 Ry Harris-Foulkes estimate = -481.36090363 Ry estimated scf accuracy < 0.00022928 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 4.8 total cpu time spent up to now is 84.6 secs total energy = -481.36088150 Ry Harris-Foulkes estimate = -481.36088463 Ry estimated scf accuracy < 0.00002420 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-08, avg # of iterations = 4.0 total cpu time spent up to now is 90.4 secs total energy = -481.36088061 Ry Harris-Foulkes estimate = -481.36088429 Ry estimated scf accuracy < 0.00000839 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 2.9 total cpu time spent up to now is 95.7 secs total energy = -481.36088277 Ry Harris-Foulkes estimate = -481.36088250 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 6.0 total cpu time spent up to now is 105.9 secs total energy = -481.36088292 Ry Harris-Foulkes estimate = -481.36088290 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.3 total cpu time spent up to now is 112.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -44.2326 -44.2326 -44.1058 -44.1058 -44.1058 -44.1058 -44.1058 -44.1058 -21.0395 -21.0395 -20.9416 -20.9416 -20.9416 -20.9416 -20.6372 -20.6372 -20.3696 -20.3696 -20.3345 -20.3345 -20.3345 -20.3345 -20.1951 -20.1951 -20.1407 -20.1407 -20.1407 -20.1407 -19.9592 -19.9592 -19.9592 -19.9592 4.0548 4.0548 8.5467 8.5467 8.9177 8.9177 10.0252 10.0252 10.0252 10.0252 10.0259 10.0259 11.0228 11.0228 11.0228 11.0228 13.1897 13.1897 13.1897 13.1897 13.2157 13.2157 14.8403 14.8403 14.8403 14.8403 15.1710 15.1710 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 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 0.1667 ( 3190 PWs) bands (ev): -44.2241 -44.2241 -44.1143 -44.1143 -44.1057 -44.1057 -44.1057 -44.1057 -21.0207 -21.0207 -20.9383 -20.9383 -20.9251 -20.9251 -20.6582 -20.6582 -20.3644 -20.3644 -20.3333 -20.3333 -20.3166 -20.3166 -20.2007 -20.2007 -20.1530 -20.1530 -20.1340 -20.1340 -19.9884 -19.9884 -19.9722 -19.9722 4.2865 4.2865 8.0285 8.0285 9.0889 9.0889 10.2272 10.2272 10.2276 10.2276 10.3319 10.3319 11.1479 11.1479 11.1565 11.1565 13.0548 13.0548 13.3098 13.3098 13.3284 13.3284 14.2220 14.2220 14.3998 14.3998 14.6417 14.6417 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 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 0.3333 ( 3174 PWs) bands (ev): -44.2009 -44.2009 -44.1376 -44.1376 -44.1056 -44.1056 -44.1056 -44.1056 -20.9790 -20.9790 -20.9347 -20.9347 -20.8754 -20.8754 -20.7165 -20.7165 -20.3537 -20.3537 -20.3320 -20.3320 -20.2612 -20.2612 -20.2159 -20.2159 -20.1812 -20.1812 -20.1106 -20.1106 -20.0596 -20.0596 -20.0072 -20.0072 4.9420 4.9420 7.0096 7.0096 9.5780 9.5780 10.6233 10.6233 10.7169 10.7169 10.7174 10.7174 11.5082 11.5082 11.5558 11.5558 12.6215 12.6215 13.1153 13.1154 13.5030 13.5030 13.6566 13.6566 13.6771 13.6771 14.1105 14.1105 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 0.2079 0.2079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -44.1693 -44.1693 -44.1693 -44.1693 -44.1056 -44.1056 -44.1056 -44.1056 -20.9459 -20.9459 -20.9459 -20.9459 -20.7980 -20.7980 -20.7980 -20.7980 -20.3398 -20.3398 -20.3398 -20.3398 -20.2180 -20.2180 -20.2180 -20.2180 -20.1653 -20.1653 -20.1653 -20.1653 -20.0533 -20.0533 -20.0533 -20.0533 5.9069 5.9069 5.9069 5.9069 10.2507 10.2507 10.2507 10.2507 11.0353 11.0353 11.0353 11.0353 12.0458 12.0458 12.0458 12.0458 12.2140 12.2140 12.2140 12.2140 13.5112 13.5112 13.5112 13.5112 14.0510 14.0510 14.0510 14.0511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3167 PWs) bands (ev): -44.2162 -44.2162 -44.1140 -44.1140 -44.1133 -44.1133 -44.1062 -44.1062 -21.0052 -21.0052 -20.9298 -20.9298 -20.9189 -20.9189 -20.6789 -20.6789 -20.3615 -20.3615 -20.3269 -20.3269 -20.3076 -20.3076 -20.1998 -20.1998 -20.1521 -20.1521 -20.1352 -20.1352 -20.0233 -20.0233 -19.9744 -19.9744 4.5020 4.5020 7.7181 7.7181 9.2438 9.2438 10.2204 10.2204 10.4205 10.4205 10.6751 10.6751 11.2602 11.2602 11.2669 11.2669 12.9634 12.9634 13.3708 13.3708 13.3943 13.3943 13.8023 13.8023 13.8139 13.8139 14.6006 14.6006 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 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 0.1667 0.3333 ( 3181 PWs) bands (ev): -44.1945 -44.1945 -44.1354 -44.1354 -44.1119 -44.1119 -44.1077 -44.1077 -20.9708 -20.9708 -20.9276 -20.9276 -20.8803 -20.8803 -20.7358 -20.7358 -20.3592 -20.3592 -20.3230 -20.3230 -20.2626 -20.2626 -20.2028 -20.2028 -20.1669 -20.1669 -20.1153 -20.1153 -20.0863 -20.0863 -20.0036 -20.0036 5.1068 5.1068 6.9356 6.9356 9.6857 9.6857 10.4747 10.4747 10.8952 10.8952 11.0606 11.0606 11.5575 11.5575 11.6087 11.6087 12.5817 12.5817 12.9030 12.9030 13.1636 13.1636 13.4938 13.4938 13.7157 13.7157 14.2631 14.2631 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 0.8296 0.8296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3204 PWs) bands (ev): -44.1650 -44.1650 -44.1650 -44.1650 -44.1098 -44.1098 -44.1098 -44.1098 -20.9477 -20.9477 -20.9342 -20.9342 -20.8183 -20.8183 -20.8053 -20.8053 -20.3575 -20.3575 -20.3239 -20.3239 -20.2122 -20.2122 -20.1911 -20.1911 -20.1862 -20.1862 -20.1624 -20.1624 -20.0637 -20.0637 -20.0424 -20.0424 5.9799 5.9799 5.9815 5.9815 10.2733 10.2733 10.2791 10.2791 11.2145 11.2145 11.2166 11.2166 12.0328 12.0328 12.0330 12.0330 12.1433 12.1433 12.1465 12.1465 13.2413 13.2413 13.2460 13.2460 14.1574 14.1574 14.1681 14.1681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -44.1771 -44.1771 -44.1305 -44.1305 -44.1283 -44.1283 -44.1134 -44.1134 -20.9509 -20.9509 -20.9130 -20.9130 -20.8835 -20.8835 -20.7850 -20.7850 -20.3594 -20.3594 -20.3080 -20.3080 -20.2633 -20.2633 -20.1766 -20.1766 -20.1543 -20.1543 -20.1415 -20.1415 -20.0961 -20.0961 -20.0170 -20.0170 5.5515 5.5515 6.6482 6.6482 9.9844 9.9844 10.4741 10.4741 11.3407 11.3407 11.4714 11.4714 11.6347 11.6347 11.8433 11.8433 12.4037 12.4037 12.6082 12.6082 12.6110 12.6110 13.2716 13.2716 13.9128 13.9128 14.1816 14.1817 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 0.4093 0.4093 0.3620 0.3620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev): -44.1533 -44.1533 -44.1533 -44.1533 -44.1213 -44.1213 -44.1213 -44.1213 -20.9366 -20.9366 -20.9166 -20.9166 -20.8537 -20.8537 -20.8342 -20.8342 -20.3523 -20.3523 -20.3132 -20.3132 -20.2379 -20.2379 -20.2013 -20.2013 -20.1622 -20.1622 -20.1359 -20.1359 -20.0678 -20.0678 -20.0436 -20.0436 6.1323 6.1323 6.1341 6.1341 10.3425 10.3425 10.3493 10.3493 11.5709 11.5709 11.5752 11.5752 11.9922 11.9922 11.9931 11.9931 12.1800 12.1800 12.1804 12.1804 12.8772 12.8772 12.8805 12.8805 14.1601 14.1601 14.1647 14.1647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3168 PWs) bands (ev): -44.1387 -44.1387 -44.1387 -44.1387 -44.1357 -44.1357 -44.1357 -44.1357 -20.9150 -20.9150 -20.9150 -20.9150 -20.8641 -20.8641 -20.8641 -20.8641 -20.3243 -20.3243 -20.3243 -20.3243 -20.2395 -20.2395 -20.2395 -20.2395 -20.1274 -20.1274 -20.1274 -20.1274 -20.0590 -20.0590 -20.0590 -20.0590 6.2120 6.2120 6.2120 6.2120 10.3915 10.3915 10.3915 10.3915 11.6162 11.6162 11.6162 11.6162 12.2111 12.2111 12.2111 12.2111 12.3533 12.3533 12.3533 12.3533 12.5460 12.5460 12.5460 12.5460 14.0379 14.0379 14.0379 14.0379 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 0.9853 0.9853 0.9853 0.9853 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -44.2088 -44.2088 -44.1143 -44.1143 -44.1132 -44.1132 -44.1132 -44.1132 -20.9942 -20.9942 -20.9199 -20.9199 -20.9192 -20.9192 -20.6999 -20.6999 -20.3570 -20.3570 -20.3251 -20.3251 -20.2996 -20.2996 -20.1947 -20.1947 -20.1509 -20.1509 -20.1314 -20.1314 -20.0539 -20.0539 -19.9761 -19.9761 4.6947 4.6947 7.4961 7.4961 9.3928 9.3928 10.4142 10.4142 10.4148 10.4148 10.9393 10.9393 11.3528 11.3528 11.3529 11.3529 12.8704 12.8704 13.3994 13.3994 13.4244 13.4244 13.4985 13.4985 13.5008 13.5008 14.7320 14.7324 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 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 = 0.1667 0.1667 0.3333 ( 3185 PWs) bands (ev): -44.1887 -44.1887 -44.1338 -44.1338 -44.1138 -44.1138 -44.1131 -44.1131 -20.9702 -20.9702 -20.9227 -20.9227 -20.8864 -20.8864 -20.7553 -20.7553 -20.3571 -20.3571 -20.3197 -20.3197 -20.2641 -20.2641 -20.1891 -20.1891 -20.1540 -20.1540 -20.1245 -20.1245 -20.0965 -20.0965 -19.9999 -19.9999 5.2203 5.2203 6.9061 6.9061 9.7887 9.7887 10.5330 10.5330 10.9115 10.9115 11.2995 11.2995 11.5559 11.5559 11.6424 11.6424 12.5477 12.5477 12.8459 12.8459 13.0198 13.0198 13.4876 13.4876 13.5697 13.5697 14.4028 14.4028 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 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3190 PWs) bands (ev): -44.1616 -44.1616 -44.1608 -44.1608 -44.1137 -44.1137 -44.1130 -44.1130 -20.9563 -20.9563 -20.9264 -20.9264 -20.8361 -20.8361 -20.8163 -20.8163 -20.3591 -20.3591 -20.3177 -20.3177 -20.2161 -20.2161 -20.1904 -20.1904 -20.1765 -20.1765 -20.1560 -20.1560 -20.0615 -20.0615 -20.0356 -20.0356 5.7520 5.7520 6.3409 6.3409 10.2578 10.2578 10.3483 10.3483 11.3480 11.3480 11.4291 11.4291 11.5864 11.5864 12.0298 12.0298 12.1565 12.1565 12.4995 12.4995 13.1045 13.1045 13.2441 13.2441 13.7653 13.7653 14.0416 14.0416 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3187 PWs) bands (ev): -44.1728 -44.1728 -44.1305 -44.1305 -44.1282 -44.1282 -44.1175 -44.1175 -20.9664 -20.9664 -20.9123 -20.9123 -20.8924 -20.8924 -20.8031 -20.8031 -20.3530 -20.3530 -20.3085 -20.3085 -20.2620 -20.2620 -20.1745 -20.1745 -20.1552 -20.1552 -20.1293 -20.1293 -20.0839 -20.0839 -20.0092 -20.0092 5.4819 5.4819 6.8133 6.8133 10.0466 10.0466 10.5274 10.5274 11.0795 11.0795 11.5752 11.5752 11.7878 11.7878 11.8150 11.8150 12.4322 12.4322 12.7779 12.7779 12.7810 12.7810 13.3197 13.3197 13.5703 13.5703 14.0394 14.0394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3188 PWs) bands (ev): -44.1518 -44.1518 -44.1504 -44.1504 -44.1239 -44.1239 -44.1227 -44.1227 -20.9631 -20.9631 -20.9145 -20.9145 -20.8705 -20.8705 -20.8459 -20.8459 -20.3495 -20.3495 -20.3069 -20.3069 -20.2415 -20.2415 -20.2100 -20.2100 -20.1449 -20.1449 -20.1197 -20.1197 -20.0562 -20.0562 -20.0324 -20.0324 5.6412 5.6412 6.7390 6.7390 10.2977 10.2977 10.3722 10.3722 11.1478 11.1478 11.7576 11.7576 11.8839 11.8839 12.1031 12.1031 12.3060 12.3060 12.6759 12.6759 12.9547 12.9547 13.0431 13.0431 13.6297 13.6297 13.7857 13.7857 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -44.1401 -44.1401 -44.1372 -44.1372 -44.1357 -44.1357 -44.1357 -44.1357 -20.9628 -20.9628 -20.9053 -20.9053 -20.8865 -20.8865 -20.8685 -20.8685 -20.3352 -20.3352 -20.3065 -20.3065 -20.2417 -20.2417 -20.2392 -20.2392 -20.1131 -20.1131 -20.1112 -20.1112 -20.0447 -20.0447 -20.0444 -20.0444 5.6097 5.6097 6.9305 6.9305 10.3258 10.3258 10.3259 10.3259 11.0115 11.0115 12.0277 12.0277 12.2113 12.2113 12.2135 12.2135 12.4290 12.4290 12.7679 12.7679 12.8320 12.8320 12.8383 12.8383 13.6235 13.6235 13.6291 13.6291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev): -44.1611 -44.1611 -44.1313 -44.1313 -44.1281 -44.1281 -44.1281 -44.1281 -20.9904 -20.9904 -20.9150 -20.9150 -20.9065 -20.9065 -20.8448 -20.8448 -20.3441 -20.3441 -20.3034 -20.3034 -20.2569 -20.2569 -20.2035 -20.2035 -20.1246 -20.1246 -20.1037 -20.1037 -20.0568 -20.0568 -20.0055 -20.0055 5.3697 5.3697 7.1495 7.1495 10.1668 10.1668 10.5689 10.5689 10.5689 10.5689 11.9824 11.9824 11.9836 11.9836 12.1066 12.1066 12.5343 12.5343 13.0015 13.0015 13.0050 13.0050 13.3043 13.3043 13.3289 13.3289 13.6545 13.6571 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 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3190 PWs) bands (ev): -44.1465 -44.1465 -44.1439 -44.1439 -44.1298 -44.1298 -44.1280 -44.1280 -21.0004 -21.0004 -20.9209 -20.9209 -20.9014 -20.9014 -20.8735 -20.8735 -20.3416 -20.3416 -20.2975 -20.2975 -20.2462 -20.2462 -20.2268 -20.2268 -20.1083 -20.1083 -20.0893 -20.0893 -20.0339 -20.0339 -20.0162 -20.0162 5.3220 5.3220 7.3332 7.3332 10.2206 10.2206 10.3243 10.3243 10.5610 10.5610 12.1793 12.1793 12.2306 12.2306 12.3560 12.3560 12.6294 12.6294 13.0362 13.0362 13.0899 13.0899 13.2142 13.2142 13.2715 13.2715 13.4756 13.4756 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 0.1277 0.1277 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 ( 3176 PWs) bands (ev): -44.1410 -44.1410 -44.1359 -44.1359 -44.1355 -44.1355 -44.1355 -44.1355 -21.0161 -21.0161 -20.9217 -20.9217 -20.9177 -20.9177 -20.8894 -20.8894 -20.3366 -20.3366 -20.2939 -20.2939 -20.2418 -20.2418 -20.2408 -20.2408 -20.0823 -20.0823 -20.0817 -20.0817 -20.0168 -20.0168 -20.0167 -20.0167 5.2111 5.2111 7.6194 7.6194 10.1768 10.1768 10.1768 10.1768 10.3978 10.3978 12.5286 12.5286 12.5596 12.5596 12.5612 12.5612 12.7688 12.7688 13.0437 13.0437 13.0625 13.0625 13.1675 13.1675 13.3282 13.3282 13.3492 13.3492 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 0.9959 0.9959 0.9611 0.9611 0.9564 0.9564 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 =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -44.1413 -44.1413 -44.1354 -44.1354 -44.1354 -44.1354 -44.1354 -44.1354 -21.0385 -21.0385 -20.9320 -20.9320 -20.9320 -20.9320 -20.9008 -20.9008 -20.3362 -20.3362 -20.2902 -20.2902 -20.2415 -20.2415 -20.2415 -20.2415 -20.0675 -20.0675 -20.0675 -20.0675 -20.0036 -20.0036 -20.0036 -20.0036 5.0717 5.0717 7.9553 7.9553 10.1004 10.1004 10.1006 10.1006 10.1006 10.1006 12.9384 12.9408 12.9441 12.9441 12.9441 12.9441 12.9687 12.9688 13.1941 13.1941 13.1942 13.1942 13.3299 13.3300 13.3301 13.3302 13.3521 13.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6033 ev ! total energy = -481.36088308 Ry Harris-Foulkes estimate = -481.36088297 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -167.79257084 Ry hartree contribution = 99.80772876 Ry xc contribution = -75.67612163 Ry ewald contribution = -337.69954552 Ry smearing contrib. (-TS) = -0.00037385 Ry convergence has been achieved in 10 iterations Writing output data file Ti2H.save init_run : 8.85s CPU 19.04s WALL ( 1 calls) electrons : 71.45s CPU 73.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 2.97s WALL ( 1 calls) potinit : 0.30s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 59.16s CPU 59.66s WALL ( 11 calls) sum_band : 8.14s CPU 8.55s WALL ( 11 calls) v_of_rho : 0.28s CPU 1.13s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.24s CPU 0.76s WALL ( 11 calls) newd : 3.96s CPU 4.03s WALL ( 11 calls) mix_rho : 0.49s CPU 1.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.12s WALL ( 460 calls) cegterg : 57.32s CPU 57.68s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.97s CPU 1.05s WALL ( 220 calls) addusdens : 1.25s CPU 1.27s WALL ( 11 calls) Called by *egterg: h_psi : 25.04s CPU 26.25s WALL ( 1020 calls) s_psi : 3.54s CPU 3.57s WALL ( 1020 calls) g_psi : 0.04s CPU 0.05s WALL ( 780 calls) cdiaghg : 19.92s CPU 19.76s WALL ( 980 calls) cegterg:over : 4.46s CPU 4.24s WALL ( 780 calls) cegterg:upda : 0.62s CPU 0.88s WALL ( 780 calls) cegterg:last : 0.31s CPU 0.38s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 18.42s CPU 18.88s WALL ( 1020 calls) h_psi:vnl : 6.59s CPU 7.30s WALL ( 1020 calls) add_vuspsi : 2.40s CPU 2.76s WALL ( 1020 calls) General routines calbec : 5.63s CPU 5.91s WALL ( 1240 calls) fft : 0.74s CPU 1.47s WALL ( 335 calls) ffts : 0.03s CPU 0.07s WALL ( 88 calls) fftw : 19.59s CPU 20.51s WALL ( 171972 calls) interpolate : 0.15s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 12.79s CPU 14.66s WALL ( 172395 calls) PWSCF : 1m27.07s CPU 1m57.01s WALL This run was terminated on: 23: 9:18 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=