Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 23 7 3240 515 87 Max 81 24 8 3243 534 90 Sum 2885 861 261 116681 18853 3191 bravais-lattice index = 14 lattice parameter (alat) = 7.4909 a.u. unit-cell volume = 420.3368 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.490874 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential V 13.00 50.94150 V( 1.00) Au 11.00 196.96660 Au( 1.00) 48 Sym. Ops., with inversion, found 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) 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 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) 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 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) 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 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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= 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: 116681 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 18853 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 140, 60) NL pseudopotentials 0.15 Mb ( 70, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3242) G-vector shells 0.00 Mb ( 605) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 140, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 49.99716, renormalised to 50.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 4.7 secs total energy = -520.51452720 Ry Harris-Foulkes estimate = -521.94043922 Ry estimated scf accuracy < 1.71239893 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 5.1 total cpu time spent up to now is 7.5 secs total energy = -520.94397305 Ry Harris-Foulkes estimate = -523.36505250 Ry estimated scf accuracy < 6.02862185 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 4.0 total cpu time spent up to now is 9.8 secs total energy = -521.65649482 Ry Harris-Foulkes estimate = -521.73806356 Ry estimated scf accuracy < 0.23273624 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 3.6 total cpu time spent up to now is 11.8 secs total energy = -521.67559852 Ry Harris-Foulkes estimate = -521.69381730 Ry estimated scf accuracy < 0.04779183 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-05, avg # of iterations = 6.9 total cpu time spent up to now is 14.8 secs total energy = -521.68978192 Ry Harris-Foulkes estimate = -521.69200624 Ry estimated scf accuracy < 0.00430795 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-06, avg # of iterations = 6.8 total cpu time spent up to now is 17.8 secs total energy = -521.69144048 Ry Harris-Foulkes estimate = -521.69163743 Ry estimated scf accuracy < 0.00155902 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 2.9 total cpu time spent up to now is 19.5 secs total energy = -521.69123064 Ry Harris-Foulkes estimate = -521.69149110 Ry estimated scf accuracy < 0.00091600 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 2.8 total cpu time spent up to now is 21.3 secs total energy = -521.69133267 Ry Harris-Foulkes estimate = -521.69134428 Ry estimated scf accuracy < 0.00003325 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 5.8 total cpu time spent up to now is 24.5 secs total energy = -521.69136154 Ry Harris-Foulkes estimate = -521.69136377 Ry estimated scf accuracy < 0.00000854 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 1.9 total cpu time spent up to now is 26.3 secs total energy = -521.69136198 Ry Harris-Foulkes estimate = -521.69136223 Ry estimated scf accuracy < 0.00000105 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 4.1 total cpu time spent up to now is 28.9 secs total energy = -521.69136232 Ry Harris-Foulkes estimate = -521.69136233 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 5.0 total cpu time spent up to now is 31.5 secs total energy = -521.69136233 Ry Harris-Foulkes estimate = -521.69136233 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 1.0 total cpu time spent up to now is 33.0 secs total energy = -521.69136233 Ry Harris-Foulkes estimate = -521.69136233 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 1.0 total cpu time spent up to now is 34.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -48.9122 -48.9122 -48.8104 -48.8104 -48.8104 -48.8104 -23.3107 -23.3107 -23.3107 -23.3107 -23.1103 -23.1103 -22.4988 -22.4988 -22.4988 -22.4988 -22.4971 -22.4971 -22.4069 -22.4069 -22.1885 -22.1885 -22.1885 -22.1885 7.2907 7.2907 8.8631 8.8631 8.8631 8.8631 10.0312 10.0312 10.0312 10.0312 10.3722 10.3722 12.0065 12.0065 14.3359 14.3359 14.3359 14.3359 14.4921 14.4921 15.3046 15.3046 15.3046 15.3046 16.9732 16.9732 16.9732 16.9732 16.9796 16.9796 17.1403 17.1403 17.4533 17.4533 17.4533 17.4533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5007 0.5007 0.5007 0.5007 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 ( 2369 PWs) bands (ev): -48.9061 -48.9061 -48.8164 -48.8164 -48.8104 -48.8104 -23.3091 -23.3091 -23.2965 -23.2965 -23.1197 -23.1197 -22.5033 -22.5033 -22.4913 -22.4913 -22.4799 -22.4799 -22.4108 -22.4108 -22.2119 -22.2119 -22.1965 -22.1965 7.5957 7.5957 8.9325 8.9325 8.9847 8.9847 10.1151 10.1151 10.1512 10.1512 10.4541 10.4541 12.1404 12.1404 14.2954 14.2954 14.3056 14.3056 14.5039 14.5039 14.8877 14.8877 15.3874 15.3874 15.9007 15.9007 16.1529 16.1529 16.6481 16.6481 17.0002 17.0002 17.2463 17.2463 17.3757 17.3757 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 0.0023 0.0023 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 ( 2360 PWs) bands (ev): -48.8905 -48.8905 -48.8318 -48.8318 -48.8103 -48.8103 -23.3057 -23.3057 -23.2600 -23.2600 -23.1469 -23.1469 -22.5130 -22.5130 -22.4710 -22.4710 -22.4293 -22.4293 -22.4231 -22.4231 -22.2735 -22.2735 -22.2133 -22.2133 8.3500 8.3500 9.0729 9.0729 9.3296 9.3296 10.2968 10.2968 10.4525 10.4525 10.6450 10.6450 12.2306 12.2306 13.4583 13.4583 14.1563 14.1563 14.2545 14.2545 14.3855 14.3855 15.4319 15.4319 15.5319 15.5319 15.6548 15.6548 15.8411 15.8411 16.6702 16.6702 16.7907 16.7907 16.8359 16.8359 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 0.0001 0.0001 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 0.0000-0.5000 ( 2360 PWs) bands (ev): -48.8779 -48.8779 -48.8443 -48.8443 -48.8102 -48.8102 -23.3041 -23.3041 -23.2295 -23.2295 -23.1728 -23.1728 -22.5179 -22.5179 -22.4495 -22.4495 -22.4402 -22.4402 -22.3642 -22.3642 -22.3441 -22.3441 -22.2222 -22.2222 8.7800 8.7800 9.1440 9.1440 9.7736 9.7736 10.3953 10.3953 10.7594 10.7594 10.7810 10.7810 11.4675 11.4675 13.1721 13.1721 13.9850 13.9850 14.0737 14.0737 14.1717 14.1717 15.5645 15.5645 15.6066 15.6066 15.6388 15.6388 15.9329 15.9329 16.2860 16.2860 16.3912 16.3912 16.4406 16.4406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2366 PWs) bands (ev): -48.9004 -48.9004 -48.8188 -48.8188 -48.8136 -48.8136 -23.3012 -23.3012 -23.2916 -23.2916 -23.1293 -23.1293 -22.4986 -22.4986 -22.4950 -22.4950 -22.4672 -22.4672 -22.4083 -22.4083 -22.2352 -22.2352 -22.1998 -22.1998 7.8887 7.8887 9.0006 9.0006 9.0854 9.0854 10.1883 10.1883 10.2624 10.2624 10.5278 10.5278 12.2645 12.2645 14.0765 14.0765 14.3046 14.3046 14.6225 14.6225 14.7850 14.7850 15.0058 15.0058 15.5775 15.5775 15.9195 15.9195 16.0504 16.0504 16.9363 16.9363 17.0614 17.0614 17.2769 17.2769 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 ( 2369 PWs) bands (ev): -48.8856 -48.8856 -48.8322 -48.8322 -48.8146 -48.8146 -23.2971 -23.2971 -23.2628 -23.2628 -23.1562 -23.1562 -22.5080 -22.5080 -22.4841 -22.4841 -22.4358 -22.4358 -22.3958 -22.3958 -22.2857 -22.2857 -22.2155 -22.2155 8.6060 8.6060 9.1335 9.1335 9.3735 9.3735 10.3568 10.3568 10.5241 10.5241 10.7118 10.7118 12.3111 12.3111 13.4858 13.4858 14.0029 14.0029 14.1349 14.1349 14.5539 14.5539 15.0178 15.0178 15.3233 15.3233 15.4328 15.4328 16.0531 16.0531 16.5486 16.5486 16.7489 16.7489 16.8576 16.8576 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 0.2030 0.2030 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2354 PWs) bands (ev): -48.8734 -48.8734 -48.8442 -48.8442 -48.8147 -48.8147 -23.2961 -23.2961 -23.2365 -23.2365 -23.1806 -23.1806 -22.5134 -22.5134 -22.4780 -22.4780 -22.4202 -22.4202 -22.3652 -22.3652 -22.3327 -22.3327 -22.2257 -22.2257 8.9879 8.9879 9.2057 9.2057 9.7316 9.7316 10.4634 10.4634 10.6255 10.6255 11.1828 11.1828 11.4414 11.4414 13.3336 13.3336 13.8047 13.8047 14.1052 14.1052 14.1383 14.1383 15.0640 15.0640 15.4763 15.4763 15.6286 15.6286 16.1006 16.1006 16.1947 16.1947 16.2774 16.2774 16.5632 16.5632 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 0.3333 0.3333 ( 2378 PWs) bands (ev): -48.8726 -48.8726 -48.8355 -48.8355 -48.8240 -48.8240 -23.2788 -23.2788 -23.2632 -23.2632 -23.1813 -23.1813 -22.5121 -22.5121 -22.4836 -22.4836 -22.4355 -22.4355 -22.3594 -22.3594 -22.3149 -22.3149 -22.2225 -22.2225 9.1090 9.1090 9.2333 9.2333 9.6476 9.6476 10.4778 10.4778 10.7753 10.7753 10.7918 10.7918 12.4647 12.4647 13.2133 13.2133 13.7728 13.7728 13.9834 13.9834 14.5525 14.5525 14.7237 14.7237 14.9191 14.9191 15.2972 15.2972 16.2768 16.2768 16.3870 16.3870 16.4679 16.4679 16.5923 16.5923 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 0.6346 0.6346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2360 PWs) bands (ev): -48.8609 -48.8609 -48.8440 -48.8440 -48.8270 -48.8270 -23.2767 -23.2767 -23.2474 -23.2474 -23.2028 -23.2028 -22.5186 -22.5186 -22.4770 -22.4770 -22.4298 -22.4298 -22.3450 -22.3450 -22.3309 -22.3309 -22.2282 -22.2282 9.2514 9.2514 9.2740 9.2740 10.0300 10.0300 10.5644 10.5644 10.7598 10.7598 11.2384 11.2384 11.9449 11.9449 13.0788 13.0788 13.7319 13.7319 14.0535 14.0535 14.2793 14.2793 14.6645 14.6645 14.8590 14.8590 15.7286 15.7286 15.9780 15.9780 16.1819 16.1819 16.2201 16.2201 16.3983 16.3983 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 = 0.0000-0.5000-0.5000 ( 2360 PWs) bands (ev): -48.8440 -48.8440 -48.8439 -48.8439 -48.8438 -48.8438 -23.2684 -23.2684 -23.2335 -23.2335 -23.2318 -23.2318 -22.5259 -22.5259 -22.4558 -22.4558 -22.4472 -22.4472 -22.3405 -22.3405 -22.3301 -22.3301 -22.2270 -22.2270 9.2449 9.2449 9.3199 9.3199 10.3705 10.3705 10.5915 10.5915 11.1053 11.1053 11.2501 11.2501 12.1838 12.1838 12.5264 12.5264 13.8995 13.8995 14.0139 14.0139 14.3562 14.3562 14.5612 14.5612 14.5820 14.5820 15.8261 15.8261 15.8636 15.8636 16.0876 16.0876 16.1672 16.1672 16.1828 16.1828 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 0.1667 0.1667 ( 2364 PWs) bands (ev): -48.8950 -48.8950 -48.8188 -48.8188 -48.8188 -48.8188 -23.2930 -23.2930 -23.2902 -23.2902 -23.1392 -23.1392 -22.5123 -22.5123 -22.4730 -22.4730 -22.4674 -22.4674 -22.4019 -22.4019 -22.2546 -22.2546 -22.2011 -22.2011 8.1604 8.1604 9.0473 9.0473 9.1873 9.1873 10.2295 10.2295 10.3708 10.3708 10.6059 10.6059 12.3616 12.3616 13.8130 13.8130 14.5115 14.5115 14.5549 14.5549 14.7767 14.7767 14.8279 14.8279 15.1143 15.1143 15.7830 15.7830 15.8550 15.8550 16.8729 16.8729 16.8924 16.8924 17.0498 17.0498 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 0.1667 0.3333 ( 2362 PWs) bands (ev): -48.8811 -48.8811 -48.8325 -48.8325 -48.8186 -48.8186 -23.2913 -23.2913 -23.2656 -23.2656 -23.1661 -23.1661 -22.5230 -22.5230 -22.4735 -22.4735 -22.4345 -22.4345 -22.3860 -22.3860 -22.2908 -22.2908 -22.2142 -22.2142 8.8025 8.8025 9.1627 9.1627 9.4470 9.4470 10.3518 10.3518 10.5842 10.5842 10.8066 10.8066 12.3398 12.3398 13.5315 13.5315 13.8201 13.8201 14.4199 14.4199 14.4753 14.4753 14.8802 14.8802 15.1457 15.1457 15.4998 15.4998 15.6428 15.6428 16.5762 16.5762 16.6017 16.6017 16.8626 16.8626 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 0.1667-0.5000 ( 2350 PWs) bands (ev): -48.8694 -48.8694 -48.8441 -48.8441 -48.8185 -48.8185 -23.2911 -23.2911 -23.2429 -23.2429 -23.1895 -23.1895 -22.5276 -22.5276 -22.4749 -22.4749 -22.4095 -22.4095 -22.3800 -22.3800 -22.3104 -22.3104 -22.2253 -22.2253 9.0872 9.0872 9.2711 9.2711 9.7365 9.7365 10.4585 10.4585 10.6071 10.6071 11.2220 11.2220 11.7005 11.7005 13.4234 13.4234 13.5824 13.5824 14.2309 14.2309 14.3193 14.3193 15.1364 15.1364 15.1838 15.1838 15.3952 15.3952 15.6093 15.6093 16.4112 16.4112 16.5548 16.5548 16.8146 16.8147 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 0.9999 0.9999 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2348 PWs) bands (ev): -48.8694 -48.8694 -48.8355 -48.8355 -48.8270 -48.8270 -23.2783 -23.2783 -23.2668 -23.2668 -23.1919 -23.1919 -22.5422 -22.5422 -22.4648 -22.4648 -22.4272 -22.4272 -22.3710 -22.3710 -22.2933 -22.2933 -22.2174 -22.2174 9.1345 9.1345 9.2046 9.2046 9.7680 9.7680 10.3801 10.3801 10.7774 10.7774 10.8989 10.8989 12.4169 12.4169 13.4302 13.4302 13.8387 13.8387 14.2692 14.2692 14.5105 14.5105 14.8233 14.8233 14.9545 14.9545 15.1712 15.1712 15.6006 15.6006 16.2184 16.2184 16.5869 16.5869 16.8972 16.8972 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2360 PWs) bands (ev): -48.8586 -48.8586 -48.8439 -48.8439 -48.8292 -48.8292 -23.2774 -23.2774 -23.2537 -23.2537 -23.2129 -23.2129 -22.5500 -22.5500 -22.4654 -22.4654 -22.4149 -22.4149 -22.3728 -22.3728 -22.2864 -22.2864 -22.2233 -22.2233 9.1911 9.1911 9.2736 9.2736 10.0469 10.0469 10.4216 10.4216 10.7914 10.7914 11.1078 11.1078 12.3856 12.3856 13.1134 13.1134 13.9053 13.9053 14.3493 14.3493 14.4485 14.4485 14.6989 14.6989 14.9006 14.9006 15.3540 15.3540 15.4749 15.4749 16.0218 16.0218 16.6990 16.6990 16.7479 16.7479 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 0.0260 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2356 PWs) bands (ev): -48.8439 -48.8439 -48.8438 -48.8438 -48.8438 -48.8438 -23.2705 -23.2705 -23.2471 -23.2471 -23.2366 -23.2366 -22.5592 -22.5592 -22.4621 -22.4621 -22.4162 -22.4162 -22.3691 -22.3691 -22.2771 -22.2771 -22.2219 -22.2219 9.1848 9.1848 9.2711 9.2711 10.3383 10.3383 10.3517 10.3517 10.9370 10.9370 11.1335 11.1335 12.6794 12.6794 13.0533 13.0533 13.9519 13.9519 14.2528 14.2528 14.6071 14.6071 14.6071 14.6071 14.6453 14.6453 15.4766 15.4766 15.4950 15.4950 15.7533 15.7533 16.6216 16.6216 16.6550 16.6550 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 ( 2365 PWs) bands (ev): -48.8608 -48.8608 -48.8354 -48.8354 -48.8354 -48.8354 -23.2740 -23.2740 -23.2730 -23.2730 -23.2173 -23.2173 -22.5734 -22.5734 -22.4656 -22.4656 -22.4057 -22.4057 -22.3737 -22.3737 -22.2621 -22.2621 -22.2116 -22.2116 9.1378 9.1378 9.1571 9.1571 9.9993 9.9993 10.3634 10.3634 10.8381 10.8381 10.8691 10.8691 12.6544 12.6544 13.9294 13.9294 14.0536 14.0536 14.2601 14.2601 14.7658 14.7658 14.8698 14.8698 14.8940 14.8940 15.1731 15.1731 15.1760 15.1760 15.7766 15.7766 16.9340 16.9340 16.9609 16.9609 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2376 PWs) bands (ev): -48.8523 -48.8523 -48.8438 -48.8438 -48.8353 -48.8353 -23.2768 -23.2768 -23.2652 -23.2652 -23.2359 -23.2359 -22.5853 -22.5853 -22.4701 -22.4701 -22.3915 -22.3915 -22.3760 -22.3760 -22.2436 -22.2436 -22.2137 -22.2137 9.1096 9.1096 9.1587 9.1587 10.0501 10.0501 10.3994 10.3994 10.7865 10.7865 10.9740 10.9740 13.1382 13.1382 13.4953 13.4953 14.3088 14.3088 14.4741 14.4741 14.6806 14.6806 14.9257 14.9257 14.9459 14.9459 15.2211 15.2211 15.2272 15.2272 15.5951 15.5951 16.9699 16.9699 17.1058 17.1058 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 0.9979 0.9979 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2360 PWs) bands (ev): -48.8438 -48.8438 -48.8437 -48.8437 -48.8437 -48.8437 -23.2750 -23.2750 -23.2678 -23.2678 -23.2520 -23.2520 -22.5987 -22.5987 -22.4749 -22.4749 -22.3821 -22.3821 -22.3729 -22.3729 -22.2250 -22.2250 -22.2105 -22.2105 9.0627 9.0627 9.0978 9.0978 10.0105 10.0105 10.3841 10.3841 10.8315 10.8315 10.9898 10.9898 13.5925 13.5925 13.8809 13.8809 14.0809 14.0809 14.4850 14.4850 14.8377 14.8377 14.9181 14.9181 15.2770 15.2770 15.3104 15.3104 15.3231 15.3231 15.3816 15.3816 17.0024 17.0024 17.0078 17.0078 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 0.8846 0.8846 0.3957 0.3957 0.2055 0.2055 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -48.8437 -48.8437 -48.8437 -48.8437 -48.8436 -48.8436 -23.2772 -23.2772 -23.2772 -23.2772 -23.2601 -23.2601 -22.6136 -22.6136 -22.4806 -22.4806 -22.3703 -22.3703 -22.3703 -22.3703 -22.2043 -22.2043 -22.2043 -22.2043 9.0008 9.0008 9.0008 9.0008 9.8804 9.8804 10.3493 10.3493 10.9302 10.9302 10.9302 10.9302 14.0388 14.0388 14.0388 14.0388 14.2117 14.2117 14.5357 14.5357 15.2299 15.2299 15.2299 15.2299 15.2629 15.2629 15.3564 15.3564 15.3564 15.3564 15.8603 15.8603 16.9589 16.9589 16.9589 16.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.9959 0.9959 0.9556 0.9556 0.0219 0.0219 0.0219 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3047 ev ! total energy = -521.69136232 Ry Harris-Foulkes estimate = -521.69136233 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -148.58256786 Ry hartree contribution = 102.79629052 Ry xc contribution = -92.46443341 Ry ewald contribution = -383.44032926 Ry smearing contrib. (-TS) = -0.00032231 Ry convergence has been achieved in 14 iterations Writing output data file V3Au.save init_run : 0.85s CPU 0.93s WALL ( 1 calls) electrons : 30.78s CPU 31.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.55s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.26s CPU 24.80s WALL ( 14 calls) sum_band : 4.92s CPU 4.95s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.08s WALL ( 15 calls) newd : 1.46s CPU 1.52s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 580 calls) cegterg : 23.45s CPU 23.87s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.22s WALL ( 280 calls) addusdens : 1.18s CPU 1.19s WALL ( 14 calls) Called by *egterg: h_psi : 11.04s CPU 11.39s WALL ( 1365 calls) s_psi : 1.16s CPU 1.05s WALL ( 1365 calls) g_psi : 0.02s CPU 0.02s WALL ( 1065 calls) cdiaghg : 9.58s CPU 9.83s WALL ( 1345 calls) cegterg:over : 0.69s CPU 0.70s WALL ( 1065 calls) cegterg:upda : 0.59s CPU 0.53s WALL ( 1065 calls) cegterg:last : 0.17s CPU 0.19s WALL ( 282 calls) cdiaghg:chol : 0.43s CPU 0.55s WALL ( 1345 calls) cdiaghg:inve : 0.34s CPU 0.36s WALL ( 1345 calls) cdiaghg:para : 0.66s CPU 0.61s WALL ( 2690 calls) Called by h_psi: h_psi:vloc : 8.96s CPU 9.15s WALL ( 1365 calls) h_psi:vnl : 2.05s CPU 2.21s WALL ( 1365 calls) add_vuspsi : 1.05s CPU 1.21s WALL ( 1365 calls) General routines calbec : 1.29s CPU 1.31s WALL ( 1645 calls) fft : 0.19s CPU 0.19s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 9.54s CPU 9.75s WALL ( 215616 calls) interpolate : 0.08s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 4.96s CPU 5.14s WALL ( 216181 calls) PWSCF : 34.25s CPU 35.86s WALL This run was terminated on: 13:37:14 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=