Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 42 16 5 1241 302 50 Max 44 17 7 1244 323 53 Sum 1533 593 185 44713 11075 1863 bravais-lattice index = 14 lattice parameter (alat) = 6.7255 a.u. unit-cell volume = 304.2149 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.725535 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 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Au 11.00 196.96660 Au( 1.00) Y 11.00 88.90590 Y( 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 = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 44713 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 11075 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 92, 30) NL pseudopotentials 0.05 Mb ( 46, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1242) G-vector shells 0.00 Mb ( 298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 92, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 21.99582, renormalised to 22.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 32.0 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 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 = 9.43E-04, avg # of iterations = 1.3 total cpu time spent up to now is 3.6 secs total energy = -168.60950703 Ry Harris-Foulkes estimate = -168.78655908 Ry estimated scf accuracy < 0.23532134 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 4.4 secs total energy = -168.66058319 Ry Harris-Foulkes estimate = -168.84368084 Ry estimated scf accuracy < 0.37993269 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 5.1 secs total energy = -168.72550678 Ry Harris-Foulkes estimate = -168.72621491 Ry estimated scf accuracy < 0.00184331 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-06, avg # of iterations = 4.4 total cpu time spent up to now is 6.1 secs total energy = -168.72854050 Ry Harris-Foulkes estimate = -168.72975009 Ry estimated scf accuracy < 0.00232232 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-06, avg # of iterations = 2.2 total cpu time spent up to now is 6.8 secs total energy = -168.72904473 Ry Harris-Foulkes estimate = -168.72909768 Ry estimated scf accuracy < 0.00008572 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 3.5 total cpu time spent up to now is 7.6 secs total energy = -168.72904052 Ry Harris-Foulkes estimate = -168.72918190 Ry estimated scf accuracy < 0.00032850 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 2.8 total cpu time spent up to now is 8.3 secs total energy = -168.72909183 Ry Harris-Foulkes estimate = -168.72909286 Ry estimated scf accuracy < 0.00000225 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.0 total cpu time spent up to now is 9.2 secs total energy = -168.72909333 Ry Harris-Foulkes estimate = -168.72909342 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 9.8 secs total energy = -168.72909335 Ry Harris-Foulkes estimate = -168.72909336 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.3 total cpu time spent up to now is 10.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1365 PWs) bands (ev): -29.4547 -29.4547 -10.3128 -10.3128 -8.8544 -8.8544 -8.8544 -8.8544 5.9827 5.9827 7.4901 7.4901 7.4901 7.4901 9.0753 9.0753 9.0753 9.0753 9.6860 9.6860 14.4892 14.4892 14.4892 14.4892 17.9734 17.9734 17.9734 17.9734 18.1467 18.1467 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 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 0.1429 ( 1374 PWs) bands (ev): -29.4499 -29.4499 -10.3312 -10.3312 -8.9029 -8.9029 -8.8500 -8.8500 6.3128 6.3128 7.5430 7.5430 7.6098 7.6098 9.0936 9.0936 9.1076 9.1076 9.6758 9.6758 14.3249 14.3249 14.4196 14.4196 16.5808 16.5808 16.9908 16.9908 18.1590 18.1590 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 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 0.2857 ( 1402 PWs) bands (ev): -29.4390 -29.4390 -10.3776 -10.3776 -9.0026 -9.0026 -8.8401 -8.8401 7.1595 7.1595 7.6632 7.6632 7.9193 7.9193 9.1840 9.1840 9.2031 9.2031 9.6690 9.6690 13.3696 13.3696 13.9421 13.9421 15.4746 15.4746 15.8004 15.8004 17.7163 17.7163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 1406 PWs) bands (ev): -29.4302 -29.4302 -10.4200 -10.4200 -9.0736 -9.0736 -8.8322 -8.8322 7.7084 7.7084 7.7599 7.7599 8.5705 8.5705 9.2496 9.2496 9.6836 9.6836 9.7053 9.7053 11.4420 11.4420 13.6179 13.6179 14.8463 14.8463 15.1495 15.1495 17.5442 17.5442 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 1396 PWs) bands (ev): -29.4452 -29.4452 -10.3478 -10.3478 -8.9246 -8.9246 -8.8701 -8.8701 6.6112 6.6112 7.6080 7.6080 7.6955 7.6955 9.1036 9.1036 9.1203 9.1203 9.6567 9.6567 14.2686 14.2686 14.4295 14.4295 15.6810 15.6810 16.4476 16.4476 17.8204 17.8204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 1393 PWs) bands (ev): -29.4344 -29.4344 -10.3897 -10.3897 -9.0131 -9.0131 -8.8670 -8.8670 7.3107 7.3107 7.7051 7.7051 8.0046 8.0046 9.1107 9.1107 9.2608 9.2608 9.6222 9.6222 13.3922 13.3922 14.1469 14.1469 15.1454 15.1454 15.7806 15.7806 17.6365 17.6365 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 1395 PWs) bands (ev): -29.4258 -29.4258 -10.4284 -10.4284 -9.0816 -9.0816 -8.8583 -8.8583 7.6619 7.6619 7.7996 7.7996 8.5451 8.5451 9.1156 9.1156 9.4929 9.4929 10.0346 10.0346 11.6232 11.6232 13.9578 13.9578 14.8966 14.8966 15.4007 15.4007 17.4937 17.4937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 1390 PWs) bands (ev): -29.4241 -29.4241 -10.4214 -10.4214 -9.0633 -9.0633 -8.8928 -8.8928 7.4684 7.4684 7.7299 7.7299 8.4129 8.4129 9.0063 9.0063 9.4241 9.4241 9.6040 9.6040 13.3203 13.3203 14.2171 14.2171 14.8615 14.8615 16.0166 16.0166 17.4982 17.4982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 1391 PWs) bands (ev): -29.4159 -29.4159 -10.4515 -10.4515 -9.1170 -9.1170 -8.8921 -8.8921 7.5058 7.5058 7.6999 7.6999 8.5940 8.5940 9.0198 9.0198 9.4645 9.4645 10.3165 10.3165 12.4026 12.4026 14.3947 14.3947 14.8458 14.8458 16.2353 16.2353 17.3999 17.3999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 1402 PWs) bands (ev): -29.4079 -29.4079 -10.4746 -10.4746 -9.1582 -9.1582 -8.8990 -8.8990 7.3800 7.3800 7.5445 7.5445 8.4699 8.4699 8.8944 8.8944 9.8736 9.8736 10.6573 10.6573 13.3151 13.3151 13.8716 13.8716 15.1304 15.1304 17.0270 17.0270 17.3437 17.3437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 1382 PWs) bands (ev): -29.4404 -29.4404 -10.3629 -10.3629 -8.9246 -8.9246 -8.9105 -8.9105 6.8964 6.8964 7.6892 7.6892 7.7371 7.7371 9.1142 9.1142 9.1202 9.1202 9.6083 9.6083 14.3667 14.3667 14.4073 14.4073 15.2722 15.2722 16.5229 16.5229 16.7122 16.7122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 1384 PWs) bands (ev): -29.4299 -29.4299 -10.4014 -10.4014 -9.0153 -9.0153 -8.9023 -8.9023 7.5018 7.5018 7.7566 7.7566 8.0394 8.0394 9.1159 9.1159 9.2505 9.2505 9.5298 9.5298 13.5457 13.5457 14.2958 14.2958 15.2629 15.2629 15.4966 15.4966 16.9881 16.9881 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 0.0464 0.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 1410 PWs) bands (ev): -29.4214 -29.4214 -10.4373 -10.4373 -9.0846 -9.0846 -8.8909 -8.8909 7.6923 7.6923 7.8328 7.8328 8.5328 8.5328 9.0895 9.0895 9.3973 9.3973 10.1150 10.1150 11.8362 11.8362 14.2623 14.2623 14.6167 14.6167 15.9146 15.9146 17.3129 17.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 1404 PWs) bands (ev): -29.4197 -29.4197 -10.4321 -10.4321 -9.0553 -9.0553 -8.9391 -8.9391 7.6529 7.6529 7.7898 7.7898 8.4418 8.4418 9.0644 9.0644 9.3681 9.3681 9.4781 9.4781 13.5817 13.5817 14.1206 14.1206 15.2186 15.2186 15.8102 15.8102 16.7173 16.7173 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 1400 PWs) bands (ev): -29.4114 -29.4114 -10.4612 -10.4612 -9.1113 -9.1113 -8.9369 -8.9369 7.6174 7.6174 7.7836 7.7836 8.6441 8.6441 9.0389 9.0389 9.4243 9.4243 10.2842 10.2842 12.4612 12.4612 14.0440 14.0440 15.1200 15.1200 16.6783 16.6783 17.1754 17.1754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 1406 PWs) bands (ev): -29.4035 -29.4035 -10.4848 -10.4848 -9.1519 -9.1519 -8.9475 -8.9475 7.5431 7.5431 7.6470 7.6470 8.5785 8.5785 8.9104 8.9104 9.8822 9.8822 10.6531 10.6531 12.9876 12.9876 13.4677 13.4677 15.4369 15.4369 17.4831 17.4831 17.6612 17.6612 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 0.9375 0.9375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 1418 PWs) bands (ev): -29.4096 -29.4096 -10.4601 -10.4601 -9.0414 -9.0414 -9.0319 -9.0319 7.7634 7.7634 7.8940 7.8940 8.8807 8.8807 9.1503 9.1503 9.3162 9.3162 9.3574 9.3574 13.5088 13.5088 13.9264 13.9264 15.7924 15.7924 16.1550 16.1550 16.1940 16.1940 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 0.4220 0.4220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 1404 PWs) bands (ev): -29.4014 -29.4014 -10.4867 -10.4867 -9.1075 -9.1075 -9.0218 -9.0218 7.7053 7.7053 7.9018 7.9018 8.8952 8.8952 9.2305 9.2305 9.3591 9.3591 10.2719 10.2719 12.5276 12.5276 13.4243 13.4243 16.0492 16.0492 16.8674 16.8674 17.3868 17.3868 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 1409 PWs) bands (ev): -29.3933 -29.3933 -10.5109 -10.5109 -9.1374 -9.1374 -9.0500 -9.0500 7.7456 7.7456 7.8612 7.8612 8.9147 8.9147 9.1733 9.1733 9.9037 9.9037 10.6413 10.6413 12.3670 12.3670 12.8006 12.8006 16.4993 16.4993 16.7071 16.7071 18.0429 18.0429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 1394 PWs) bands (ev): -29.3851 -29.3851 -10.5354 -10.5354 -9.1259 -9.1259 -9.1258 -9.1258 7.8618 7.8618 7.9266 7.9266 8.9677 8.9677 9.9097 9.9097 9.9222 9.9222 10.9153 10.9153 11.9089 11.9089 12.3093 12.3093 14.7517 14.7517 18.2346 18.2346 18.2402 18.2402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5046 ev ! total energy = -168.72909335 Ry Harris-Foulkes estimate = -168.72909336 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.08249356 Ry hartree contribution = 19.98255135 Ry xc contribution = -49.68117833 Ry ewald contribution = -130.94787577 Ry smearing contrib. (-TS) = -0.00009705 Ry convergence has been achieved in 10 iterations Writing output data file YAu.save init_run : 0.40s CPU 0.46s WALL ( 1 calls) electrons : 7.74s CPU 8.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.21s CPU 0.24s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.85s CPU 6.06s WALL ( 11 calls) sum_band : 1.38s CPU 1.40s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.48s CPU 0.50s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 460 calls) cegterg : 5.63s CPU 5.78s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.44s WALL ( 220 calls) addusdens : 0.32s CPU 0.34s WALL ( 11 calls) Called by *egterg: h_psi : 3.01s CPU 3.17s WALL ( 853 calls) s_psi : 0.18s CPU 0.16s WALL ( 853 calls) g_psi : 0.02s CPU 0.01s WALL ( 613 calls) cdiaghg : 2.13s CPU 2.21s WALL ( 813 calls) cegterg:over : 0.14s CPU 0.15s WALL ( 613 calls) cegterg:upda : 0.13s CPU 0.11s WALL ( 613 calls) cegterg:last : 0.08s CPU 0.05s WALL ( 232 calls) cdiaghg:chol : 0.11s CPU 0.12s WALL ( 813 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 813 calls) cdiaghg:para : 0.15s CPU 0.15s WALL ( 1626 calls) Called by h_psi: h_psi:vloc : 2.71s CPU 2.80s WALL ( 853 calls) h_psi:vnl : 0.30s CPU 0.37s WALL ( 853 calls) add_vuspsi : 0.16s CPU 0.22s WALL ( 853 calls) General routines calbec : 0.18s CPU 0.19s WALL ( 1073 calls) fft : 0.10s CPU 0.07s WALL ( 335 calls) ffts : 0.00s CPU 0.01s WALL ( 88 calls) fftw : 2.96s CPU 3.02s WALL ( 88580 calls) interpolate : 0.03s CPU 0.02s WALL ( 88 calls) Parallel routines fft_scatter : 1.68s CPU 1.78s WALL ( 89003 calls) PWSCF : 10.36s CPU 11.48s WALL This run was terminated on: 13:36:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=