Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13: 1 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 62 27 8 2240 631 102 Max 63 28 9 2247 647 106 Sum 2241 973 293 80725 22983 3743 bravais-lattice index = 14 lattice parameter (alat) = 7.2150 a.u. unit-cell volume = 375.5816 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 7.214974 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Fe 8.00 55.84500 Fe( 1.00) Pd 18.00 106.42000 Pd( 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: 80725 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 22983 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 174, 50) NL pseudopotentials 0.18 Mb ( 87, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2242) G-vector shells 0.00 Mb ( 462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 174, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 41.99801, renormalised to 42.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 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 4.6 secs total energy = -442.52688919 Ry Harris-Foulkes estimate = -443.10219306 Ry estimated scf accuracy < 0.68163259 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 4.3 total cpu time spent up to now is 7.0 secs total energy = -440.10893562 Ry Harris-Foulkes estimate = -446.44874503 Ry estimated scf accuracy < 47.08523025 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 4.2 total cpu time spent up to now is 9.3 secs total energy = -443.01928818 Ry Harris-Foulkes estimate = -443.05209989 Ry estimated scf accuracy < 0.23887934 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.5 secs total energy = -443.02114837 Ry Harris-Foulkes estimate = -443.02976183 Ry estimated scf accuracy < 0.10363555 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.1 total cpu time spent up to now is 11.7 secs total energy = -443.01380507 Ry Harris-Foulkes estimate = -443.02311121 Ry estimated scf accuracy < 0.05741430 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.8 total cpu time spent up to now is 13.0 secs total energy = -443.01811598 Ry Harris-Foulkes estimate = -443.01851540 Ry estimated scf accuracy < 0.00225339 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-06, avg # of iterations = 4.2 total cpu time spent up to now is 15.1 secs total energy = -443.01943997 Ry Harris-Foulkes estimate = -443.01949843 Ry estimated scf accuracy < 0.00047145 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 1.1 total cpu time spent up to now is 16.3 secs total energy = -443.01942890 Ry Harris-Foulkes estimate = -443.01945456 Ry estimated scf accuracy < 0.00010907 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 3.0 total cpu time spent up to now is 17.8 secs total energy = -443.01944706 Ry Harris-Foulkes estimate = -443.01944878 Ry estimated scf accuracy < 0.00001695 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 1.8 total cpu time spent up to now is 19.1 secs total energy = -443.01944696 Ry Harris-Foulkes estimate = -443.01944781 Ry estimated scf accuracy < 0.00000643 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.2 total cpu time spent up to now is 20.5 secs total energy = -443.01944735 Ry Harris-Foulkes estimate = -443.01944741 Ry estimated scf accuracy < 0.00000047 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 4.2 total cpu time spent up to now is 22.4 secs total energy = -443.01944754 Ry Harris-Foulkes estimate = -443.01944754 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-11, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs total energy = -443.01944754 Ry Harris-Foulkes estimate = -443.01944754 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 25.5 secs total energy = -443.01944753 Ry Harris-Foulkes estimate = -443.01944755 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 27.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -71.9684 -71.9684 -40.7552 -40.7552 -36.2711 -36.2711 -36.2711 -36.2711 5.4597 5.4597 8.1932 8.1932 8.1932 8.1932 8.8993 8.8993 8.8993 8.8993 9.0321 9.0321 9.6320 9.6320 11.4020 11.4020 11.4020 11.4020 11.5094 11.5094 12.4873 12.4873 12.4873 12.4873 13.3251 13.3251 13.3251 13.3251 13.4344 13.4344 13.4344 13.4344 13.4702 13.4702 13.5854 13.5854 13.6987 13.6987 13.7606 13.7606 13.7606 13.7606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1429 ( 2885 PWs) bands (ev): -71.9683 -71.9683 -40.7554 -40.7554 -36.2718 -36.2718 -36.2712 -36.2712 5.6943 5.6943 8.2885 8.2885 8.3016 8.3016 8.9631 8.9631 8.9733 8.9733 9.1049 9.1049 9.7152 9.7152 11.3462 11.3462 11.4525 11.4525 11.5385 11.5385 12.3634 12.3634 12.5189 12.5189 12.9237 12.9237 12.9571 12.9571 13.2313 13.2313 13.2739 13.2739 13.4288 13.4288 13.4602 13.4602 13.4857 13.4857 13.5560 13.5560 13.7378 13.7378 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 0.9885 0.9885 0.8807 0.8807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 2862 PWs) bands (ev): -71.9682 -71.9682 -40.7559 -40.7559 -36.2733 -36.2733 -36.2712 -36.2712 6.3671 6.3671 8.5068 8.5068 8.5196 8.5196 9.1246 9.1246 9.1662 9.1662 9.3065 9.3065 9.9380 9.9380 11.1633 11.1633 11.5112 11.5112 11.5829 11.5829 11.9331 11.9331 12.1914 12.1914 12.2271 12.2271 12.6058 12.6058 12.8404 12.8404 13.0083 13.0083 13.0822 13.0822 13.1248 13.1248 13.1583 13.1583 13.3280 13.3280 13.4540 13.4540 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 0.1467 0.1467 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 2878 PWs) bands (ev): -71.9682 -71.9682 -40.7563 -40.7563 -36.2745 -36.2745 -36.2713 -36.2713 7.3318 7.3318 8.3401 8.3401 8.7258 8.7258 9.2798 9.2798 9.3537 9.3537 9.5404 9.5404 10.2971 10.2971 10.9875 10.9875 11.0271 11.0271 11.2696 11.2696 11.2786 11.2786 12.1368 12.1368 12.2098 12.2098 12.2623 12.2623 12.6284 12.6284 12.7081 12.7081 12.7086 12.7086 12.7656 12.7656 12.8505 12.8505 13.2096 13.2096 13.4495 13.4495 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 2889 PWs) bands (ev): -71.9683 -71.9683 -40.7556 -40.7556 -36.2721 -36.2721 -36.2715 -36.2715 5.9237 5.9237 8.3772 8.3772 8.4154 8.4154 9.0197 9.0197 9.0364 9.0364 9.1769 9.1769 9.7965 9.7965 11.2709 11.2709 11.4890 11.4890 11.5882 11.5882 12.3218 12.3218 12.3962 12.3962 12.6383 12.6383 12.7220 12.7220 12.8960 12.8960 13.1486 13.1486 13.2378 13.2378 13.3428 13.3428 13.4044 13.4044 13.4824 13.4824 13.6335 13.6335 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 0.9985 0.9985 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 0.1429 0.2857 ( 2868 PWs) bands (ev): -71.9682 -71.9682 -40.7561 -40.7561 -36.2734 -36.2734 -36.2716 -36.2716 6.5801 6.5801 8.5733 8.5733 8.6586 8.6586 9.1646 9.1646 9.2027 9.2027 9.3629 9.3629 10.0080 10.0080 11.1063 11.1063 11.4518 11.4518 11.6316 11.6316 11.8232 11.8232 12.0448 12.0448 12.1008 12.1008 12.3285 12.3285 12.6805 12.6805 12.8852 12.8852 13.0650 13.0650 13.1140 13.1140 13.2112 13.2112 13.3286 13.3286 13.5967 13.5967 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 0.9993 0.9993 0.0026 0.0026 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 2860 PWs) bands (ev): -71.9682 -71.9682 -40.7564 -40.7564 -36.2745 -36.2745 -36.2717 -36.2717 7.5225 7.5225 8.4451 8.4451 8.8338 8.8338 9.3190 9.3190 9.3620 9.3620 9.5509 9.5509 10.3496 10.3496 10.9348 10.9348 10.9959 10.9959 11.1989 11.1989 11.3010 11.3010 11.8519 11.8519 12.1705 12.1705 12.2956 12.2956 12.6007 12.6007 12.6930 12.6930 12.7264 12.7264 12.8004 12.8004 13.0794 13.0794 13.3050 13.3050 13.3553 13.3553 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 2880 PWs) bands (ev): -71.9682 -71.9682 -40.7565 -40.7565 -36.2741 -36.2741 -36.2722 -36.2722 7.1799 7.1799 8.7077 8.7077 8.9926 8.9926 9.2404 9.2404 9.3305 9.3305 9.4922 9.4922 10.1692 10.1692 11.0165 11.0165 11.2009 11.2009 11.4667 11.4667 11.7140 11.7140 11.7165 11.7165 11.9157 11.9157 11.9842 11.9842 12.7276 12.7276 12.7894 12.7894 12.9795 12.9795 13.0504 13.0504 13.0796 13.0796 13.0973 13.0973 13.3529 13.3529 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 0.5884 0.5884 0.0077 0.0077 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 2866 PWs) bands (ev): -71.9681 -71.9681 -40.7568 -40.7568 -36.2749 -36.2749 -36.2724 -36.2724 8.0061 8.0061 8.6499 8.6499 9.1361 9.1361 9.4041 9.4041 9.4706 9.4706 9.6083 9.6083 10.3837 10.3837 10.9040 10.9040 10.9612 10.9612 11.0348 11.0348 11.3306 11.3306 11.5768 11.5768 11.9384 11.9384 12.2021 12.2021 12.5581 12.5581 12.6540 12.6540 12.6841 12.6841 12.7194 12.7194 13.0230 13.0230 13.2642 13.2642 13.4094 13.4094 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 0.0550 0.0550 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 2880 PWs) bands (ev): -71.9681 -71.9681 -40.7571 -40.7571 -36.2754 -36.2754 -36.2727 -36.2727 8.3686 8.3686 8.9177 8.9177 9.3923 9.3923 9.5283 9.5283 9.6881 9.6881 9.7690 9.7690 10.3294 10.3294 10.6004 10.6004 11.0246 11.0246 11.1220 11.1220 11.2722 11.2722 11.4912 11.4912 11.5319 11.5319 12.3278 12.3278 12.4523 12.4523 12.5008 12.5008 12.5202 12.5202 12.5723 12.5723 12.8506 12.8506 12.9723 12.9723 13.9776 13.9776 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 0.9999 0.9999 0.7071 0.7071 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 2860 PWs) bands (ev): -71.9682 -71.9682 -40.7558 -40.7558 -36.2722 -36.2722 -36.2720 -36.2720 6.1460 6.1460 8.4658 8.4658 8.5177 8.5177 9.0662 9.0662 9.0867 9.0867 9.2600 9.2600 9.8755 9.8755 11.1759 11.1759 11.5368 11.5368 11.6352 11.6352 12.2644 12.2644 12.3157 12.3157 12.3187 12.3187 12.6017 12.6017 12.6111 12.6111 13.0347 13.0347 13.0349 13.0349 13.1917 13.1917 13.4358 13.4358 13.4614 13.4614 13.6526 13.6526 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 0.0240 0.0240 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 2864 PWs) bands (ev): -71.9682 -71.9682 -40.7562 -40.7562 -36.2735 -36.2735 -36.2721 -36.2721 6.7794 6.7794 8.6423 8.6423 8.7485 8.7485 9.1664 9.1664 9.2485 9.2485 9.4620 9.4620 10.0687 10.0687 10.9979 10.9979 11.5279 11.5279 11.6055 11.6055 11.7297 11.7297 11.9187 11.9187 11.9895 11.9895 12.3168 12.3168 12.4938 12.4938 12.8150 12.8150 12.9134 12.9134 12.9672 12.9672 13.3327 13.3327 13.4129 13.4129 13.5897 13.5897 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 0.9946 0.9946 0.7785 0.7785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 2874 PWs) bands (ev): -71.9682 -71.9682 -40.7566 -40.7566 -36.2746 -36.2746 -36.2721 -36.2721 7.6832 7.6832 8.5154 8.5154 8.9256 8.9256 9.2285 9.2285 9.3901 9.3901 9.7033 9.7033 10.3652 10.3652 10.8370 10.8370 11.0253 11.0253 11.1507 11.1507 11.4063 11.4063 11.8227 11.8227 11.9917 11.9917 12.3114 12.3114 12.3435 12.3435 12.7247 12.7247 12.7395 12.7395 13.0370 13.0370 13.2348 13.2348 13.2714 13.2714 13.3244 13.3244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 2882 PWs) bands (ev): -71.9682 -71.9682 -40.7566 -40.7566 -36.2740 -36.2740 -36.2727 -36.2727 7.3321 7.3321 8.7269 8.7269 8.9566 8.9566 9.2096 9.2096 9.4384 9.4384 9.6543 9.6543 10.1663 10.1663 10.8899 10.8899 11.3865 11.3865 11.4587 11.4587 11.6675 11.6675 11.7120 11.7120 11.8322 11.8322 12.0435 12.0435 12.4150 12.4150 12.7161 12.7161 12.7280 12.7280 13.0112 13.0112 13.2572 13.2572 13.3197 13.3197 13.5108 13.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1215 0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 2878 PWs) bands (ev): -71.9681 -71.9681 -40.7569 -40.7569 -36.2748 -36.2748 -36.2728 -36.2728 8.0675 8.0675 8.6379 8.6379 9.0209 9.0209 9.2569 9.2569 9.5838 9.5838 9.9559 9.9559 10.2917 10.2917 10.8836 10.8836 10.9868 10.9868 11.2119 11.2119 11.5082 11.5082 11.6246 11.6246 11.8732 11.8732 12.0530 12.0530 12.2392 12.2392 12.5362 12.5362 12.7741 12.7741 13.0940 13.0940 13.1489 13.1489 13.3300 13.3300 13.3932 13.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 2872 PWs) bands (ev): -71.9681 -71.9681 -40.7571 -40.7571 -36.2753 -36.2753 -36.2731 -36.2731 8.3390 8.3390 8.7938 8.7938 9.0045 9.0045 9.3243 9.3243 9.9382 9.9382 10.1242 10.1242 10.4255 10.4255 10.7597 10.7597 11.1151 11.1151 11.2950 11.2950 11.5156 11.5156 11.5339 11.5339 11.5592 11.5592 12.0653 12.0653 12.1480 12.1480 12.3157 12.3157 12.7622 12.7622 12.9394 12.9394 12.9803 12.9803 13.1833 13.1833 13.8909 13.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9644 0.9644 0.5735 0.5735 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 2866 PWs) bands (ev): -71.9681 -71.9681 -40.7569 -40.7569 -36.2740 -36.2740 -36.2736 -36.2736 7.7271 7.7271 8.6687 8.6687 8.8636 8.8636 9.4261 9.4261 9.6314 9.6314 9.8451 9.8451 10.1426 10.1426 10.9887 10.9887 11.4549 11.4549 11.5328 11.5328 11.5704 11.5704 11.7587 11.7587 11.7955 11.7955 11.9858 11.9858 11.9891 11.9891 12.4197 12.4197 12.8956 12.8956 12.9630 12.9630 13.3595 13.3595 13.3909 13.3909 13.5972 13.5972 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 0.9985 0.9985 0.8268 0.8268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 2875 PWs) bands (ev): -71.9681 -71.9681 -40.7571 -40.7571 -36.2747 -36.2747 -36.2737 -36.2737 8.1878 8.1878 8.5521 8.5521 8.7341 8.7341 9.5213 9.5213 9.6911 9.6911 10.0457 10.0457 10.4905 10.4905 11.0676 11.0676 11.2617 11.2617 11.4908 11.4908 11.6522 11.6522 11.7691 11.7691 11.8100 11.8100 11.8956 11.8956 11.9315 11.9315 12.2526 12.2526 13.1109 13.1109 13.2071 13.2071 13.2658 13.2658 13.3446 13.3446 13.5201 13.5201 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 2894 PWs) bands (ev): -71.9681 -71.9681 -40.7573 -40.7573 -36.2750 -36.2750 -36.2740 -36.2740 8.2704 8.2704 8.4611 8.4611 8.5887 8.5887 9.5145 9.5145 9.8519 9.8519 10.1402 10.1402 10.9280 10.9280 11.2725 11.2725 11.4133 11.4133 11.6178 11.6178 11.6601 11.6601 11.7852 11.7852 11.9256 11.9256 11.9709 11.9709 12.0224 12.0224 12.0713 12.0713 13.0953 13.0953 13.2116 13.2116 13.2571 13.2571 13.4509 13.4509 13.6344 13.6344 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 2887 PWs) bands (ev): -71.9680 -71.9680 -40.7575 -40.7575 -36.2748 -36.2748 -36.2747 -36.2747 8.2111 8.2111 8.2537 8.2537 8.3763 8.3763 9.4703 9.4703 10.0542 10.0542 10.0749 10.0749 11.1907 11.1907 11.3400 11.3400 11.4314 11.4314 11.7403 11.7403 11.7828 11.7828 11.8854 11.8854 12.2947 12.2947 12.4772 12.4772 12.5425 12.5425 12.6092 12.6092 13.2860 13.2860 13.3043 13.3043 13.3699 13.3699 13.3966 13.3966 13.5631 13.5631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9843 ev ! total energy = -443.01944753 Ry Harris-Foulkes estimate = -443.01944754 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.19922925 Ry hartree contribution = 94.43746187 Ry xc contribution = -122.57873442 Ry ewald contribution = -303.67849193 Ry smearing contrib. (-TS) = -0.00045381 Ry convergence has been achieved in 15 iterations Writing output data file Fe3Pd.save init_run : 0.75s CPU 0.83s WALL ( 1 calls) electrons : 23.41s CPU 24.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.53s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.95s CPU 18.41s WALL ( 15 calls) sum_band : 4.14s CPU 4.23s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) newd : 1.24s CPU 1.27s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 620 calls) cegterg : 16.92s CPU 17.25s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.25s WALL ( 300 calls) addusdens : 0.86s CPU 0.86s WALL ( 15 calls) Called by *egterg: h_psi : 9.53s CPU 9.65s WALL ( 1119 calls) s_psi : 0.92s CPU 0.91s WALL ( 1119 calls) g_psi : 0.03s CPU 0.02s WALL ( 799 calls) cdiaghg : 5.20s CPU 5.40s WALL ( 1099 calls) cegterg:over : 0.52s CPU 0.52s WALL ( 799 calls) cegterg:upda : 0.42s CPU 0.39s WALL ( 799 calls) cegterg:last : 0.17s CPU 0.19s WALL ( 316 calls) cdiaghg:chol : 0.31s CPU 0.32s WALL ( 1099 calls) cdiaghg:inve : 0.16s CPU 0.19s WALL ( 1099 calls) cdiaghg:para : 0.24s CPU 0.31s WALL ( 2198 calls) Called by h_psi: h_psi:vloc : 7.47s CPU 7.59s WALL ( 1119 calls) h_psi:vnl : 2.01s CPU 2.02s WALL ( 1119 calls) add_vuspsi : 1.04s CPU 1.06s WALL ( 1119 calls) General routines calbec : 1.26s CPU 1.26s WALL ( 1419 calls) fft : 0.17s CPU 0.16s WALL ( 480 calls) ffts : 0.02s CPU 0.01s WALL ( 124 calls) fftw : 8.24s CPU 8.32s WALL ( 186796 calls) interpolate : 0.06s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 4.54s CPU 4.40s WALL ( 187400 calls) PWSCF : 26.80s CPU 28.58s WALL This run was terminated on: 18:13:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=