Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:31:17 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1504 684 102 Max 40 23 7 1506 707 109 Sum 2749 1649 465 108383 50181 7497 bravais-lattice index = 14 lattice parameter (alat) = 9.6055 a.u. unit-cell volume = 886.2512 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 9.605477 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 W 14.00 183.84000 W( 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: 108383 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 50181 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 188, 134) NL pseudopotentials 0.39 Mb ( 94, 272) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1506) G-vector shells 0.00 Mb ( 400) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 188, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.11 Mb ( 272, 2, 134) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 111.99543, renormalised to 112.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 2.0 negative rho (up, down): 1.129E-04 0.000E+00 total cpu time spent up to now is 18.7 secs total energy = -1266.06796360 Ry Harris-Foulkes estimate = -1266.34506537 Ry estimated scf accuracy < 0.48650804 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 2.3 negative rho (up, down): 2.086E-01 0.000E+00 total cpu time spent up to now is 27.2 secs total energy = -1266.17690560 Ry Harris-Foulkes estimate = -1266.20464765 Ry estimated scf accuracy < 1.25013489 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.4 negative rho (up, down): 3.557E+00 0.000E+00 total cpu time spent up to now is 36.7 secs total energy = -1260.17569303 Ry Harris-Foulkes estimate = -1266.61489829 Ry estimated scf accuracy < 553.20200166 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.6 negative rho (up, down): 1.015E+03 0.000E+00 total cpu time spent up to now is 50.8 secs total energy = 794.47233189 Ry Harris-Foulkes estimate = -1297.00604831 Ry estimated scf accuracy < 1264095.01626622 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 10.6 negative rho (up, down): 1.245E+03 0.000E+00 total cpu time spent up to now is 69.0 secs total energy = 3645.86078923 Ry Harris-Foulkes estimate = -3544.30031554 Ry estimated scf accuracy < 2866438.16287462 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.183E+03 0.000E+00 total cpu time spent up to now is 85.6 secs total energy = 2766.87097535 Ry Harris-Foulkes estimate = -5501.80414596 Ry estimated scf accuracy < 2892814.22876698 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.199E+03 0.000E+00 total cpu time spent up to now is 100.4 secs total energy = 3492.85501454 Ry Harris-Foulkes estimate = -4512.14262374 Ry estimated scf accuracy < 2882673.12687438 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.197E+03 0.000E+00 total cpu time spent up to now is 114.8 secs total energy = 2771.17979403 Ry Harris-Foulkes estimate = -5283.77267887 Ry estimated scf accuracy < 2891547.39925539 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.195E+03 0.000E+00 total cpu time spent up to now is 129.4 secs total energy = 3979.51506990 Ry Harris-Foulkes estimate = -4530.21771637 Ry estimated scf accuracy < 2882699.76374203 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.199E+03 0.000E+00 total cpu time spent up to now is 142.6 secs total energy = 2551.57134861 Ry Harris-Foulkes estimate = -5773.25025172 Ry estimated scf accuracy < 2895086.17875186 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.8 negative rho (up, down): 1.193E+03 0.000E+00 total cpu time spent up to now is 156.0 secs total energy = 4981.42946791 Ry Harris-Foulkes estimate = -4329.69416665 Ry estimated scf accuracy < 2878740.66096840 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.4 negative rho (up, down): 1.198E+03 0.000E+00 total cpu time spent up to now is 171.2 secs total energy = 6930.80184590 Ry Harris-Foulkes estimate = -6802.00757760 Ry estimated scf accuracy < 2900338.30344280 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 8.2 negative rho (up, down): 1.214E+03 0.000E+00 total cpu time spent up to now is 188.2 secs total energy = -21701.85784344 Ry Harris-Foulkes estimate = -8646.25859459 Ry estimated scf accuracy < 2906281.93347391 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.2 negative rho (up, down): 1.963E+03 0.000E+00 total cpu time spent up to now is 200.1 secs total energy = -14130.30604887 Ry Harris-Foulkes estimate = -21714.29200811 Ry estimated scf accuracy < 2934401.61749892 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.2 negative rho (up, down): 2.187E+03 0.000E+00 total cpu time spent up to now is 211.8 secs total energy = -11801.86196539 Ry Harris-Foulkes estimate = -14132.91300530 Ry estimated scf accuracy < 2923079.24395485 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 3.9 negative rho (up, down): 2.251E+03 0.000E+00 total cpu time spent up to now is 221.3 secs total energy = -4906.18836496 Ry Harris-Foulkes estimate = -11802.42148463 Ry estimated scf accuracy < 2920558.20017834 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 3.0 negative rho (up, down): 2.260E+03 0.000E+00 total cpu time spent up to now is 230.4 secs total energy = 1670.87764818 Ry Harris-Foulkes estimate = -4915.27036092 Ry estimated scf accuracy < 2885018.10139549 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 8.748E+02 0.000E+00 total cpu time spent up to now is 243.5 secs total energy = 7680.98942908 Ry Harris-Foulkes estimate = -5479.55506106 Ry estimated scf accuracy < 2877082.69499711 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.4 negative rho (up, down): 1.302E+03 0.000E+00 total cpu time spent up to now is 257.3 secs total energy = -6359.61206063 Ry Harris-Foulkes estimate = -9228.72238068 Ry estimated scf accuracy < 2908821.20690499 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.984E+03 0.000E+00 total cpu time spent up to now is 269.0 secs total energy = -3909.81880325 Ry Harris-Foulkes estimate = -6361.37967771 Ry estimated scf accuracy < 2905456.23699865 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 3.0 negative rho (up, down): 2.177E+03 0.000E+00 total cpu time spent up to now is 279.2 secs total energy = -1208.29746224 Ry Harris-Foulkes estimate = -3916.53542914 Ry estimated scf accuracy < 2865744.10096481 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.8 negative rho (up, down): 7.258E+02 0.000E+00 total cpu time spent up to now is 291.2 secs total energy = 6084.30327749 Ry Harris-Foulkes estimate = -2411.02524972 Ry estimated scf accuracy < 2287807.09387083 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.1 negative rho (up, down): 1.345E+03 0.000E+00 total cpu time spent up to now is 304.8 secs total energy = -2490.13107449 Ry Harris-Foulkes estimate = -8556.45228087 Ry estimated scf accuracy < 2908358.70083368 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.968E+03 0.000E+00 total cpu time spent up to now is 317.4 secs total energy = 978.21599573 Ry Harris-Foulkes estimate = -2510.96281611 Ry estimated scf accuracy < 2802863.82224111 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.570E+02 0.000E+00 total cpu time spent up to now is 332.3 secs total energy = 6418.46428626 Ry Harris-Foulkes estimate = -4047.07761269 Ry estimated scf accuracy < 2855551.44020891 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.3 negative rho (up, down): 1.275E+03 0.000E+00 total cpu time spent up to now is 345.9 secs total energy = -1874.33208126 Ry Harris-Foulkes estimate = -8031.12554043 Ry estimated scf accuracy < 2905724.21565636 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.906E+03 0.000E+00 total cpu time spent up to now is 358.2 secs total energy = 1246.49067736 Ry Harris-Foulkes estimate = -1910.08920025 Ry estimated scf accuracy < 2663239.12433300 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.778E+02 0.000E+00 total cpu time spent up to now is 374.0 secs total energy = 6111.23130522 Ry Harris-Foulkes estimate = -4276.77862460 Ry estimated scf accuracy < 2865231.97260194 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.269E+03 0.000E+00 total cpu time spent up to now is 389.5 secs total energy = -3032.36467000 Ry Harris-Foulkes estimate = -7717.47210606 Ry estimated scf accuracy < 2904703.25751803 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.958E+03 0.000E+00 total cpu time spent up to now is 400.1 secs total energy = 953.87495569 Ry Harris-Foulkes estimate = -3043.93043266 Ry estimated scf accuracy < 2850846.39748487 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.590E+02 0.000E+00 total cpu time spent up to now is 414.8 secs total energy = 6724.84432752 Ry Harris-Foulkes estimate = -3963.67268182 Ry estimated scf accuracy < 2853034.44266249 Ry iteration # 32 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.4 negative rho (up, down): 1.275E+03 0.000E+00 total cpu time spent up to now is 428.7 secs total energy = -2326.60581245 Ry Harris-Foulkes estimate = -8345.79212488 Ry estimated scf accuracy < 2906560.68231581 Ry iteration # 33 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.941E+03 0.000E+00 total cpu time spent up to now is 438.7 secs total energy = 997.13188352 Ry Harris-Foulkes estimate = -2349.27250391 Ry estimated scf accuracy < 2784495.06003105 Ry iteration # 34 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.648E+02 0.000E+00 total cpu time spent up to now is 452.0 secs total energy = 6552.23785953 Ry Harris-Foulkes estimate = -4016.95135177 Ry estimated scf accuracy < 2856014.05301403 Ry iteration # 35 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.1 negative rho (up, down): 1.273E+03 0.000E+00 total cpu time spent up to now is 465.8 secs total energy = -2157.54200687 Ry Harris-Foulkes estimate = -8170.12449234 Ry estimated scf accuracy < 2906063.96515817 Ry iteration # 36 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.932E+03 0.000E+00 total cpu time spent up to now is 477.4 secs total energy = 962.56076701 Ry Harris-Foulkes estimate = -2183.92157857 Ry estimated scf accuracy < 2752715.69347342 Ry iteration # 37 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.674E+02 0.000E+00 total cpu time spent up to now is 489.8 secs total energy = 6629.64548058 Ry Harris-Foulkes estimate = -3980.96873319 Ry estimated scf accuracy < 2855189.59118478 Ry iteration # 38 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.1 negative rho (up, down): 1.272E+03 0.000E+00 total cpu time spent up to now is 503.4 secs total energy = -2528.48900422 Ry Harris-Foulkes estimate = -8251.09159295 Ry estimated scf accuracy < 2906275.05993803 Ry iteration # 39 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.948E+03 0.000E+00 total cpu time spent up to now is 513.6 secs total energy = 1181.64288428 Ry Harris-Foulkes estimate = -2547.21838344 Ry estimated scf accuracy < 2811588.42470893 Ry iteration # 40 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.641E+02 0.000E+00 total cpu time spent up to now is 527.8 secs total energy = 6784.15675707 Ry Harris-Foulkes estimate = -4200.68358285 Ry estimated scf accuracy < 2861559.58833639 Ry iteration # 41 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.6 negative rho (up, down): 1.273E+03 0.000E+00 total cpu time spent up to now is 541.8 secs total energy = -2185.65034394 Ry Harris-Foulkes estimate = -8394.42959663 Ry estimated scf accuracy < 2906668.40243727 Ry iteration # 42 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.933E+03 0.000E+00 total cpu time spent up to now is 552.4 secs total energy = 1842.15386004 Ry Harris-Foulkes estimate = -2211.66080259 Ry estimated scf accuracy < 2758878.37430110 Ry iteration # 43 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.726E+02 0.000E+00 total cpu time spent up to now is 566.5 secs total energy = 6497.15266448 Ry Harris-Foulkes estimate = -4880.61071170 Ry estimated scf accuracy < 2876603.39188913 Ry iteration # 44 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.6 negative rho (up, down): 1.271E+03 0.000E+00 total cpu time spent up to now is 581.1 secs total energy = -3322.16463471 Ry Harris-Foulkes estimate = -8084.25435665 Ry estimated scf accuracy < 2905798.97151769 Ry iteration # 45 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.962E+03 0.000E+00 total cpu time spent up to now is 592.2 secs total energy = 1746.03488301 Ry Harris-Foulkes estimate = -3331.82072295 Ry estimated scf accuracy < 2864108.31134157 Ry iteration # 46 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.639E+02 0.000E+00 total cpu time spent up to now is 606.1 secs total energy = 5114.05176160 Ry Harris-Foulkes estimate = -4758.76240680 Ry estimated scf accuracy < 2873865.38569177 Ry iteration # 47 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.272E+03 0.000E+00 total cpu time spent up to now is 620.8 secs total energy = -2291.80110671 Ry Harris-Foulkes estimate = -6692.25965449 Ry estimated scf accuracy < 2901097.61354545 Ry iteration # 48 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.939E+03 0.000E+00 total cpu time spent up to now is 631.1 secs total energy = 1230.94546979 Ry Harris-Foulkes estimate = -2312.06416159 Ry estimated scf accuracy < 2778325.45689353 Ry iteration # 49 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.684E+02 0.000E+00 total cpu time spent up to now is 644.4 secs total energy = 4741.36882013 Ry Harris-Foulkes estimate = -4253.65738676 Ry estimated scf accuracy < 2863468.34917024 Ry iteration # 50 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.269E+03 0.000E+00 total cpu time spent up to now is 659.1 secs total energy = 557.47780630 Ry Harris-Foulkes estimate = -6334.35848107 Ry estimated scf accuracy < 2899466.26202234 Ry iteration # 51 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 1.143E+03 0.000E+00 total cpu time spent up to now is 672.3 secs total energy = 6208.70349107 Ry Harris-Foulkes estimate = -2356.35966424 Ry estimated scf accuracy < 2777758.72153240 Ry iteration # 52 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.219E+03 0.000E+00 total cpu time spent up to now is 686.5 secs total energy = -2763.93289442 Ry Harris-Foulkes estimate = -8072.33159799 Ry estimated scf accuracy < 2904965.40070470 Ry iteration # 53 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.939E+03 0.000E+00 total cpu time spent up to now is 696.9 secs total energy = 938.16862953 Ry Harris-Foulkes estimate = -2778.48741384 Ry estimated scf accuracy < 2835087.43436202 Ry iteration # 54 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.650E+02 0.000E+00 total cpu time spent up to now is 710.8 secs total energy = 5393.57561021 Ry Harris-Foulkes estimate = -3912.21145932 Ry estimated scf accuracy < 2851574.52292612 Ry iteration # 55 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.273E+03 0.000E+00 total cpu time spent up to now is 724.3 secs total energy = -3411.57999760 Ry Harris-Foulkes estimate = -7006.09711618 Ry estimated scf accuracy < 2902335.55628196 Ry iteration # 56 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.964E+03 0.000E+00 total cpu time spent up to now is 734.4 secs total energy = 1097.82103516 Ry Harris-Foulkes estimate = -3419.03190056 Ry estimated scf accuracy < 2867290.28243552 Ry iteration # 57 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.589E+02 0.000E+00 total cpu time spent up to now is 747.6 secs total energy = 6067.42758226 Ry Harris-Foulkes estimate = -4108.37430963 Ry estimated scf accuracy < 2857966.88359981 Ry iteration # 58 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.274E+03 0.000E+00 total cpu time spent up to now is 762.9 secs total energy = -1872.62410274 Ry Harris-Foulkes estimate = -7674.04953556 Ry estimated scf accuracy < 2904641.07997224 Ry iteration # 59 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.905E+03 0.000E+00 total cpu time spent up to now is 773.9 secs total energy = 1574.69460538 Ry Harris-Foulkes estimate = -1907.75971077 Ry estimated scf accuracy < 2662321.58263813 Ry iteration # 60 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.799E+02 0.000E+00 total cpu time spent up to now is 786.9 secs total energy = 6460.16806937 Ry Harris-Foulkes estimate = -4617.65537905 Ry estimated scf accuracy < 2872710.45939639 Ry iteration # 61 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.4 negative rho (up, down): 1.268E+03 0.000E+00 total cpu time spent up to now is 800.5 secs total energy = -1644.13162967 Ry Harris-Foulkes estimate = -8057.49866477 Ry estimated scf accuracy < 2905687.93333242 Ry iteration # 62 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.862E+03 0.000E+00 total cpu time spent up to now is 812.6 secs total energy = 912.61636511 Ry Harris-Foulkes estimate = -1692.13470674 Ry estimated scf accuracy < 2521727.78749700 Ry iteration # 63 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.886E+02 0.000E+00 total cpu time spent up to now is 825.4 secs total energy = 5885.84379850 Ry Harris-Foulkes estimate = -3919.37091856 Ry estimated scf accuracy < 2856160.03473430 Ry iteration # 64 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.265E+03 0.000E+00 total cpu time spent up to now is 838.6 secs total energy = -1765.05750337 Ry Harris-Foulkes estimate = -7510.76054909 Ry estimated scf accuracy < 2903982.53025248 Ry iteration # 65 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.887E+03 0.000E+00 total cpu time spent up to now is 849.1 secs total energy = 1198.98967753 Ry Harris-Foulkes estimate = -1804.70434703 Ry estimated scf accuracy < 2609318.81975639 Ry iteration # 66 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.834E+02 0.000E+00 total cpu time spent up to now is 863.5 secs total energy = 5702.19583355 Ry Harris-Foulkes estimate = -4221.23784216 Ry estimated scf accuracy < 2864398.42476417 Ry iteration # 67 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.266E+03 0.000E+00 total cpu time spent up to now is 878.2 secs total energy = -492.77791887 Ry Harris-Foulkes estimate = -7309.64599105 Ry estimated scf accuracy < 2903336.69046281 Ry iteration # 68 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 7.715E+02 0.000E+00 total cpu time spent up to now is 892.2 secs total energy = 3713.98596801 Ry Harris-Foulkes estimate = -1369.56539612 Ry estimated scf accuracy < 1626344.99623948 Ry iteration # 69 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.2 negative rho (up, down): 1.330E+03 0.000E+00 total cpu time spent up to now is 907.3 secs total energy = -1164.95050381 Ry Harris-Foulkes estimate = -6940.47784777 Ry estimated scf accuracy < 2902655.75557362 Ry iteration # 70 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 11.1 negative rho (up, down): 4.385E+02 0.000E+00 total cpu time spent up to now is 926.3 secs total energy = -1369.24006881 Ry Harris-Foulkes estimate = -1345.41923651 Ry estimated scf accuracy < 5930.48670502 Ry iteration # 71 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.720E+03 0.000E+00 total cpu time spent up to now is 939.2 secs total energy = 587.89525376 Ry Harris-Foulkes estimate = -4831.44628715 Ry estimated scf accuracy < 2892179.87625302 Ry iteration # 72 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.4 negative rho (up, down): 1.020E+03 0.000E+00 total cpu time spent up to now is 952.2 secs total energy = 6369.42420817 Ry Harris-Foulkes estimate = -3049.65075954 Ry estimated scf accuracy < 2817267.73536398 Ry iteration # 73 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.256E+03 0.000E+00 total cpu time spent up to now is 968.8 secs total energy = -1712.80129838 Ry Harris-Foulkes estimate = -8081.46488398 Ry estimated scf accuracy < 2905570.45845098 Ry iteration # 74 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.876E+03 0.000E+00 total cpu time spent up to now is 979.4 secs total energy = 1275.75517080 Ry Harris-Foulkes estimate = -1756.11287717 Ry estimated scf accuracy < 2579588.78014029 Ry iteration # 75 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.1 negative rho (up, down): 9.874E+02 0.000E+00 total cpu time spent up to now is 993.2 secs total energy = 5741.44424674 Ry Harris-Foulkes estimate = -4295.92538143 Ry estimated scf accuracy < 2866518.86334593 Ry iteration # 76 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.265E+03 0.000E+00 total cpu time spent up to now is 1007.9 secs total energy = -1170.85468411 Ry Harris-Foulkes estimate = -7347.98661532 Ry estimated scf accuracy < 2903446.17536304 Ry iteration # 77 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 10.7 negative rho (up, down): 5.763E+02 0.000E+00 total cpu time spent up to now is 1025.1 secs total energy = -1577.24181693 Ry Harris-Foulkes estimate = -1314.61772538 Ry estimated scf accuracy < 58739.93953685 Ry iteration # 78 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.758E+03 0.000E+00 total cpu time spent up to now is 1037.9 secs total energy = 782.43433069 Ry Harris-Foulkes estimate = -3803.55154373 Ry estimated scf accuracy < 2878052.09000404 Ry iteration # 79 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.2 negative rho (up, down): 1.013E+03 0.000E+00 total cpu time spent up to now is 1050.1 secs total energy = 6315.48203560 Ry Harris-Foulkes estimate = -3329.63346407 Ry estimated scf accuracy < 2834801.43562582 Ry iteration # 80 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.258E+03 0.000E+00 total cpu time spent up to now is 1065.2 secs total energy = -2002.94109404 Ry Harris-Foulkes estimate = -7994.67985689 Ry estimated scf accuracy < 2905352.63390097 Ry iteration # 81 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.916E+03 0.000E+00 total cpu time spent up to now is 1075.2 secs total energy = 1101.30882451 Ry Harris-Foulkes estimate = -2033.37887833 Ry estimated scf accuracy < 2713731.71912409 Ry iteration # 82 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.736E+02 0.000E+00 total cpu time spent up to now is 1087.8 secs total energy = 6229.65015558 Ry Harris-Foulkes estimate = -4113.43012926 Ry estimated scf accuracy < 2860326.75298997 Ry iteration # 83 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.270E+03 0.000E+00 total cpu time spent up to now is 1102.3 secs total energy = -1530.29930925 Ry Harris-Foulkes estimate = -7842.31143765 Ry estimated scf accuracy < 2905088.20598633 Ry iteration # 84 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.825E+03 0.000E+00 total cpu time spent up to now is 1113.8 secs total energy = 608.27960782 Ry Harris-Foulkes estimate = -1587.00661630 Ry estimated scf accuracy < 2395671.43706595 Ry iteration # 85 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.965E+02 0.000E+00 total cpu time spent up to now is 1126.2 secs total energy = 6300.37473151 Ry Harris-Foulkes estimate = -3584.58014368 Ry estimated scf accuracy < 2844336.26172270 Ry iteration # 86 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.263E+03 0.000E+00 total cpu time spent up to now is 1140.9 secs total energy = -2265.73060957 Ry Harris-Foulkes estimate = -7953.31506700 Ry estimated scf accuracy < 2905310.40287746 Ry iteration # 87 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.935E+03 0.000E+00 total cpu time spent up to now is 1152.6 secs total energy = 1257.05516453 Ry Harris-Foulkes estimate = -2288.92824738 Ry estimated scf accuracy < 2775024.12996153 Ry iteration # 88 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.690E+02 0.000E+00 total cpu time spent up to now is 1166.2 secs total energy = 6034.32049484 Ry Harris-Foulkes estimate = -4273.99970223 Ry estimated scf accuracy < 2864147.80313221 Ry iteration # 89 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.1 negative rho (up, down): 1.272E+03 0.000E+00 total cpu time spent up to now is 1180.7 secs total energy = -3027.49472019 Ry Harris-Foulkes estimate = -7636.72314612 Ry estimated scf accuracy < 2904481.25381729 Ry iteration # 90 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.959E+03 0.000E+00 total cpu time spent up to now is 1191.2 secs total energy = 1286.75974394 Ry Harris-Foulkes estimate = -3038.96861156 Ry estimated scf accuracy < 2850625.95952854 Ry iteration # 91 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.0 negative rho (up, down): 9.611E+02 0.000E+00 total cpu time spent up to now is 1206.1 secs total energy = 7984.08028208 Ry Harris-Foulkes estimate = -4301.00441005 Ry estimated scf accuracy < 2863948.92030889 Ry iteration # 92 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 7.0 negative rho (up, down): 1.273E+03 0.000E+00 total cpu time spent up to now is 1220.9 secs total energy = -872.91174108 Ry Harris-Foulkes estimate = -9598.41196057 Ry estimated scf accuracy < 2909461.59343144 Ry iteration # 93 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 12.6 negative rho (up, down): 3.506E+02 0.000E+00 total cpu time spent up to now is 1238.9 secs total energy = -1217.21725536 Ry Harris-Foulkes estimate = -1313.20656819 Ry estimated scf accuracy < 40.48422362 Ry iteration # 94 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.1 negative rho (up, down): 1.694E+03 0.000E+00 total cpu time spent up to now is 1252.3 secs total energy = -677.87038250 Ry Harris-Foulkes estimate = -4693.95421425 Ry estimated scf accuracy < 2891326.78554422 Ry iteration # 95 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.2 negative rho (up, down): 8.268E+02 0.000E+00 total cpu time spent up to now is 1266.1 secs total energy = 5333.84578145 Ry Harris-Foulkes estimate = -1781.87848876 Ry estimated scf accuracy < 2151618.58257432 Ry iteration # 96 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 negative rho (up, down): 1.315E+03 0.000E+00 total cpu time spent up to now is 1279.0 secs total energy = -3015.81677578 Ry Harris-Foulkes estimate = -7957.45437096 Ry estimated scf accuracy < 2905786.02555234 Ry iteration # 97 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.0 negative rho (up, down): 1.970E+03 0.000E+00 total cpu time spent up to now is 1290.5 secs total energy = 2258.61856228 Ry Harris-Foulkes estimate = -3028.28843258 Ry estimated scf accuracy < 2849081.40527056 Ry iteration # 98 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 5.2 negative rho (up, down): 9.635E+02 0.000E+00 total cpu time spent up to now is 1304.4 secs total energy = 4656.36544808 Ry Harris-Foulkes estimate = -5311.54993014 Ry estimated scf accuracy < 2881735.38659404 Ry iteration # 99 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.1 negative rho (up, down): 1.271E+03 0.000E+00 total cpu time spent up to now is 1317.5 secs total energy = -675.14794273 Ry Harris-Foulkes estimate = -6220.30807768 Ry estimated scf accuracy < 2898940.77920724 Ry iteration #100 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 11.3 negative rho (up, down): 3.123E+02 0.000E+00 total cpu time spent up to now is 1333.7 secs total energy = -1165.91389094 Ry Harris-Foulkes estimate = -1313.67399942 Ry estimated scf accuracy < 1503.38509099 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file W.save init_run : 6.93s CPU 3.91s WALL ( 1 calls) electrons : 1718.96s CPU 1328.52s WALL ( 1 calls) Called by init_run: wfcinit : 5.99s CPU 3.38s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 1474.79s CPU 1198.27s WALL ( 101 calls) sum_band : 201.77s CPU 107.59s WALL ( 101 calls) v_of_rho : 1.26s CPU 0.69s WALL ( 101 calls) v_h : 0.12s CPU 0.06s WALL ( 101 calls) v_xc : 1.13s CPU 0.62s WALL ( 101 calls) newd : 38.60s CPU 20.47s WALL ( 101 calls) mix_rho : 1.22s CPU 0.63s WALL ( 101 calls) Called by c_bands: init_us_2 : 0.95s CPU 0.54s WALL ( 2030 calls) cegterg : 1459.10s CPU 1190.14s WALL ( 1010 calls) Called by sum_band: sum_band:bec : 31.80s CPU 16.14s WALL ( 1010 calls) addusdens : 5.19s CPU 3.52s WALL ( 101 calls) Called by *egterg: h_psi : 813.92s CPU 597.49s WALL ( 6487 calls) s_psi : 56.99s CPU 43.37s WALL ( 6487 calls) g_psi : 0.51s CPU 0.46s WALL ( 5467 calls) cdiaghg : 468.54s CPU 446.54s WALL ( 6467 calls) cegterg:over : 49.53s CPU 48.17s WALL ( 5467 calls) cegterg:upda : 29.35s CPU 23.87s WALL ( 5467 calls) cegterg:last : 12.79s CPU 12.55s WALL ( 1446 calls) cdiaghg:chol : 17.55s CPU 17.06s WALL ( 6467 calls) cdiaghg:inve : 14.51s CPU 13.81s WALL ( 6467 calls) cdiaghg:para : 33.84s CPU 32.91s WALL ( 12934 calls) Called by h_psi: h_psi:vloc : 715.48s CPU 524.63s WALL ( 6487 calls) h_psi:vnl : 97.58s CPU 72.25s WALL ( 6487 calls) add_vuspsi : 55.35s CPU 39.87s WALL ( 6487 calls) General routines calbec : 60.25s CPU 41.60s WALL ( 7497 calls) fft : 4.26s CPU 2.28s WALL ( 3133 calls) ffts : 0.88s CPU 0.46s WALL ( 808 calls) fftw : 840.36s CPU 588.78s WALL ( 2401700 calls) interpolate : 1.83s CPU 0.97s WALL ( 808 calls) davcio : 0.01s CPU 0.14s WALL ( 28 calls) Parallel routines fft_scatter : 631.72s CPU 458.81s WALL ( 2405641 calls) PWSCF : 28m47.32s CPU 22m14.40s WALL This run was terminated on: 16:53:32 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=