Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:34 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 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 59 45 13 2082 1404 221 Max 61 46 14 2086 1422 226 Sum 2161 1653 489 75037 50883 8025 bravais-lattice index = 14 lattice parameter (alat) = 10.6615 a.u. unit-cell volume = 1211.8520 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 10.661456 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 75037 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 50883 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 372, 130) NL pseudopotentials 1.54 Mb ( 186, 544) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2083) G-vector shells 0.00 Mb ( 443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 372, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.16 Mb ( 544, 2, 130) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 107.99135, renormalised to 108.00000 Starting wfc are 238 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 46.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 10.7 secs total energy = -730.19127352 Ry Harris-Foulkes estimate = -731.00226837 Ry estimated scf accuracy < 1.09005747 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.9 total cpu time spent up to now is 20.0 secs total energy = -727.26343687 Ry Harris-Foulkes estimate = -736.21276194 Ry estimated scf accuracy < 87.63126637 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.8 total cpu time spent up to now is 29.3 secs total energy = -730.40494518 Ry Harris-Foulkes estimate = -731.27127010 Ry estimated scf accuracy < 5.84934386 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.5 total cpu time spent up to now is 35.6 secs total energy = -730.83379350 Ry Harris-Foulkes estimate = -730.89222998 Ry estimated scf accuracy < 0.19115635 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 3.1 total cpu time spent up to now is 41.5 secs total energy = -730.86046825 Ry Harris-Foulkes estimate = -730.87550745 Ry estimated scf accuracy < 0.03887717 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 3.7 total cpu time spent up to now is 47.9 secs total energy = -730.86754435 Ry Harris-Foulkes estimate = -730.86800796 Ry estimated scf accuracy < 0.00159968 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 7.3 total cpu time spent up to now is 58.1 secs total energy = -730.86861448 Ry Harris-Foulkes estimate = -730.86882329 Ry estimated scf accuracy < 0.00069301 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-07, avg # of iterations = 1.3 total cpu time spent up to now is 62.3 secs total energy = -730.86865662 Ry Harris-Foulkes estimate = -730.86869415 Ry estimated scf accuracy < 0.00008906 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 3.5 total cpu time spent up to now is 69.2 secs total energy = -730.86868183 Ry Harris-Foulkes estimate = -730.86868644 Ry estimated scf accuracy < 0.00001593 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 2.7 total cpu time spent up to now is 74.3 secs total energy = -730.86868255 Ry Harris-Foulkes estimate = -730.86868355 Ry estimated scf accuracy < 0.00000284 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 4.8 total cpu time spent up to now is 80.7 secs total energy = -730.86868312 Ry Harris-Foulkes estimate = -730.86868314 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-11, avg # of iterations = 5.9 total cpu time spent up to now is 90.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6403 PWs) bands (ev): 1.4852 1.4852 4.6946 4.6946 4.9494 4.9494 4.9494 4.9494 6.5187 6.5187 6.6973 6.6973 6.6973 6.6973 6.7021 6.7021 9.2184 9.2184 9.2184 9.2184 9.2304 9.2304 9.6902 9.6902 9.6902 9.6902 9.8627 9.8627 9.8627 9.8627 9.8631 9.8631 10.1398 10.1398 10.1398 10.1398 10.3822 10.3822 10.3822 10.3822 10.4019 10.4019 10.7424 10.7424 10.7509 10.7509 10.7509 10.7509 11.3796 11.3796 11.3796 11.3796 11.3836 11.3836 11.4509 11.4509 11.4509 11.4509 11.4548 11.4548 11.4908 11.4908 11.4908 11.4908 11.4992 11.4992 12.0933 12.0933 12.1455 12.1455 12.1455 12.1455 12.4152 12.4152 12.4618 12.4618 12.4618 12.4618 12.6476 12.6476 12.6927 12.6927 12.6927 12.6927 12.7295 12.7295 13.1045 13.1045 13.1045 13.1045 13.3860 13.3860 13.3860 13.3860 13.3931 13.3931 13.4530 13.4530 13.4530 13.4530 13.5168 13.5168 13.8328 13.8328 13.8666 13.8666 13.8666 13.8666 13.8993 13.8993 13.9217 13.9217 13.9217 13.9217 13.9824 13.9824 13.9897 13.9897 13.9897 13.9897 14.0319 14.0319 14.0319 14.0319 14.1822 14.1822 14.1833 14.1833 14.1833 14.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9745 0.9745 0.9745 0.9745 0.7757 0.7757 0.4000 0.4000 0.4000 0.4000 0.0076 0.0076 0.0045 0.0045 0.0045 0.0045 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 6383 PWs) bands (ev): 1.7375 1.7375 3.9859 3.9859 4.8973 4.8973 5.0045 5.0045 6.3036 6.3036 6.9208 6.9208 6.9233 6.9233 7.6361 7.6361 8.8931 8.8931 8.9026 8.9026 8.9193 8.9193 9.5150 9.5150 9.5209 9.5209 9.5249 9.5249 9.6020 9.6020 10.1264 10.1264 10.2294 10.2294 10.2699 10.2699 10.3200 10.3200 10.3331 10.3331 10.5488 10.5488 10.6529 10.6529 11.0498 11.0498 11.0520 11.0520 11.1630 11.1630 11.3330 11.3330 11.3359 11.3359 11.3907 11.3907 11.4652 11.4652 11.5454 11.5454 11.5503 11.5503 11.7008 11.7008 11.7038 11.7038 11.9078 11.9078 12.0591 12.0591 12.0683 12.0683 12.3987 12.3987 12.4617 12.4617 12.4944 12.4944 12.6080 12.6080 12.6580 12.6580 12.6671 12.6671 13.0498 13.0498 13.0812 13.0812 13.1363 13.1363 13.1746 13.1746 13.1970 13.1970 13.2454 13.2454 13.3282 13.3282 13.3540 13.3540 13.3912 13.3912 13.8270 13.8270 13.8465 13.8465 13.8706 13.8706 13.8752 13.8752 13.9643 13.9643 13.9940 13.9940 14.0050 14.0050 14.0267 14.0267 14.1246 14.1246 14.1423 14.1423 14.1636 14.1636 14.3712 14.3713 14.3976 14.3977 14.4057 14.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9941 0.9941 0.9659 0.9659 0.9529 0.9529 0.0282 0.0282 0.0033 0.0033 0.0015 0.0015 0.0003 0.0003 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 ( 6432 PWs) bands (ev): 2.1911 2.1911 3.1434 3.1434 5.0154 5.0154 5.0630 5.0630 6.2364 6.2364 7.2893 7.2893 7.2898 7.2898 8.1886 8.1886 8.2784 8.2784 8.2908 8.2908 8.5022 8.5022 9.3099 9.3099 9.6090 9.6090 9.6173 9.6173 9.8199 9.8199 10.0946 10.0946 10.1059 10.1059 10.4411 10.4411 10.4577 10.4577 10.5495 10.5495 10.6322 10.6322 10.6857 10.6857 10.7598 10.7598 10.9310 10.9310 11.1564 11.1564 11.1653 11.1653 11.4144 11.4144 11.4147 11.4147 11.5687 11.5687 11.6015 11.6015 11.6119 11.6119 11.7232 11.7232 11.9139 11.9139 11.9407 11.9407 11.9735 11.9735 11.9986 11.9986 12.4269 12.4269 12.5470 12.5470 12.5882 12.5882 12.6308 12.6308 12.6722 12.6722 12.7224 12.7224 12.7557 12.7557 12.7734 12.7734 12.8293 12.8293 12.8484 12.8484 13.1192 13.1192 13.2517 13.2517 13.5176 13.5176 13.5353 13.5353 13.5629 13.5629 13.6654 13.6654 13.7885 13.7885 13.7937 13.7937 13.8686 13.8686 14.0016 14.0016 14.0095 14.0095 14.0269 14.0269 14.0824 14.0824 14.2436 14.2436 14.2613 14.2613 14.2712 14.2712 14.3703 14.3703 14.3947 14.3947 14.5614 14.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9706 0.9706 0.0019 0.0019 0.0010 0.0010 0.0003 0.0003 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 0.2500 0.2500 ( 6408 PWs) bands (ev): 1.9820 1.9820 4.0936 4.0936 4.2713 4.2713 4.9362 4.9362 6.0050 6.0050 7.1294 7.1294 7.5334 7.5334 7.9407 7.9407 8.6068 8.6068 8.8223 8.8223 8.8919 8.8919 9.1498 9.1498 9.3973 9.3973 9.5377 9.5377 9.6788 9.6788 9.9059 9.9059 10.0783 10.0783 10.2096 10.2096 10.4402 10.4402 10.4915 10.4915 10.6605 10.6605 10.8523 10.8523 11.0371 11.0371 11.0500 11.0500 11.1754 11.1754 11.2713 11.2713 11.3409 11.3409 11.4545 11.4545 11.4718 11.4718 11.5238 11.5238 11.6234 11.6234 11.7249 11.7249 11.8092 11.8092 11.9511 11.9511 12.0236 12.0236 12.1305 12.1305 12.3051 12.3051 12.3398 12.3398 12.3787 12.3787 12.5096 12.5096 12.5736 12.5736 12.8142 12.8142 12.8405 12.8405 12.9107 12.9107 13.0269 13.0269 13.0998 13.0998 13.1089 13.1089 13.1521 13.1521 13.2732 13.2732 13.5242 13.5242 13.5329 13.5329 13.7602 13.7602 13.8885 13.8885 13.9332 13.9332 13.9532 13.9532 13.9931 13.9931 14.0188 14.0188 14.0688 14.0688 14.1210 14.1210 14.1730 14.1730 14.1877 14.1877 14.2969 14.2969 14.3713 14.3713 14.5051 14.5051 14.6026 14.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8839 0.8839 0.2226 0.2226 0.0615 0.0615 0.0035 0.0035 0.0005 0.0005 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 0.2500-0.5000 ( 6380 PWs) bands (ev): 2.4147 2.4147 3.3765 3.3765 4.5381 4.5381 4.7555 4.7555 5.8839 5.8839 7.4507 7.4507 7.8950 7.8950 8.0287 8.0287 8.1716 8.1716 8.5130 8.5130 8.7624 8.7624 9.3838 9.3838 9.4805 9.4805 9.5702 9.5702 9.6828 9.6828 9.7506 9.7506 10.0282 10.0282 10.3179 10.3179 10.4150 10.4150 10.5759 10.5759 10.7615 10.7615 10.7764 10.7764 10.9385 10.9385 11.0283 11.0283 11.1992 11.1992 11.2724 11.2724 11.3038 11.3038 11.4256 11.4256 11.5158 11.5158 11.5796 11.5796 11.6530 11.6530 11.6965 11.6965 12.0063 12.0063 12.0159 12.0159 12.0701 12.0701 12.0875 12.0875 12.2315 12.2315 12.3633 12.3633 12.3747 12.3747 12.4597 12.4597 12.5537 12.5537 12.5965 12.5965 12.6798 12.6798 12.7288 12.7288 12.7701 12.7701 12.9828 12.9828 13.0469 13.0469 13.0735 13.0735 13.5269 13.5269 13.5835 13.5835 13.6580 13.6580 13.7165 13.7165 13.8310 13.8310 13.9519 13.9519 13.9764 13.9764 13.9942 13.9942 14.0061 14.0061 14.1159 14.1159 14.1497 14.1497 14.1836 14.1836 14.2531 14.2531 14.4760 14.4760 14.6118 14.6118 14.7102 14.7102 14.8318 14.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0672 0.0672 0.0118 0.0118 0.0032 0.0032 0.0013 0.0013 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 = 0.0000-0.5000-0.5000 ( 6304 PWs) bands (ev): 2.7892 2.7892 3.8458 3.8458 3.8494 3.8494 4.2277 4.2277 5.9137 5.9137 7.6612 7.6612 7.9326 7.9326 7.9330 7.9330 7.9452 7.9452 9.0943 9.0943 9.1008 9.1008 9.1010 9.1010 9.4907 9.4907 9.5154 9.5154 9.5157 9.5157 9.9132 9.9132 10.0246 10.0246 10.0331 10.0331 10.1349 10.1349 10.6650 10.6650 10.8005 10.8005 10.8082 10.8082 11.1838 11.1838 11.1942 11.1942 11.2420 11.2420 11.2728 11.2728 11.2930 11.2930 11.3341 11.3341 11.4904 11.4904 11.5047 11.5047 11.7742 11.7742 11.7896 11.7896 11.7900 11.7900 12.1050 12.1050 12.1336 12.1336 12.1483 12.1483 12.1561 12.1561 12.1743 12.1743 12.2116 12.2116 12.4274 12.4274 12.4516 12.4516 12.4925 12.4925 12.6432 12.6432 12.6767 12.6767 12.7744 12.7744 12.7841 12.7841 12.7992 12.7992 13.3022 13.3022 13.5287 13.5287 13.5344 13.5344 13.7473 13.7473 13.8280 13.8280 13.8426 13.8426 13.8495 13.8495 13.9816 13.9816 14.0091 14.0091 14.0897 14.0897 14.0992 14.0992 14.2380 14.2380 14.2656 14.2656 14.5628 14.5628 14.6669 14.6669 14.6812 14.6812 14.8630 14.8630 14.8675 14.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9955 0.9955 0.9926 0.9926 0.0081 0.0081 0.0011 0.0011 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 = 0.2500 0.2500 0.2500 ( 6388 PWs) bands (ev): 2.2207 2.2207 4.2598 4.2598 4.3778 4.3778 4.3802 4.3802 5.5245 5.5245 7.5068 7.5068 7.5068 7.5068 8.3515 8.3515 8.5703 8.5703 8.5735 8.5735 8.6567 8.6567 9.0742 9.0742 9.4277 9.4277 9.4360 9.4360 9.8708 9.8708 9.8733 9.8733 9.9974 9.9974 10.3986 10.3986 10.4037 10.4037 10.6577 10.6577 10.6608 10.6608 10.9861 10.9861 11.1180 11.1180 11.1710 11.1710 11.1720 11.1720 11.3152 11.3152 11.3377 11.3377 11.3412 11.3412 11.4854 11.4854 11.4877 11.4877 11.5888 11.5888 11.5991 11.5991 11.8539 11.8539 12.0365 12.0365 12.0643 12.0643 12.0857 12.0857 12.2330 12.2330 12.2750 12.2750 12.2753 12.2753 12.5534 12.5534 12.6072 12.6072 12.6133 12.6133 12.8459 12.8459 12.8962 12.8962 12.9168 12.9168 12.9281 12.9281 12.9333 12.9333 12.9637 12.9637 13.4756 13.4756 13.6282 13.6282 13.6308 13.6308 13.8415 13.8415 13.8449 13.8449 13.8624 13.8624 13.9363 13.9363 13.9421 13.9421 13.9768 13.9768 14.0324 14.0324 14.0343 14.0343 14.0680 14.0680 14.2689 14.2689 14.2772 14.2772 14.5148 14.5148 14.7320 14.7320 14.7396 14.7396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9947 0.9947 0.9811 0.9811 0.1856 0.1856 0.1294 0.1294 0.0115 0.0115 0.0002 0.0002 0.0002 0.0002 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 = 0.2500 0.2500-0.5000 ( 6364 PWs) bands (ev): 2.6400 2.6400 3.5902 3.5902 4.5021 4.5021 4.6710 4.6710 5.1231 5.1231 7.3617 7.3617 7.7009 7.7009 7.8989 7.8989 8.4137 8.4137 8.8408 8.8408 8.9090 8.9090 9.3287 9.3287 9.3953 9.3953 9.6043 9.6043 9.7093 9.7093 9.7416 9.7416 10.1969 10.1969 10.2030 10.2030 10.6027 10.6027 10.7324 10.7324 10.7866 10.7866 10.9720 10.9720 11.0284 11.0284 11.1006 11.1006 11.1684 11.1684 11.3376 11.3376 11.3412 11.3412 11.3466 11.3466 11.5026 11.5026 11.5036 11.5036 11.5238 11.5238 11.7693 11.7693 11.8663 11.8663 12.0558 12.0558 12.0759 12.0759 12.1228 12.1228 12.1624 12.1624 12.3175 12.3175 12.4218 12.4218 12.4553 12.4553 12.4951 12.4951 12.5063 12.5063 12.5806 12.5806 12.6325 12.6325 12.6611 12.6611 12.7393 12.7393 12.8864 12.8864 12.9659 12.9659 13.6631 13.6631 13.7119 13.7119 13.7267 13.7267 13.7635 13.7635 13.8445 13.8445 13.9104 13.9104 13.9340 13.9340 13.9372 13.9372 13.9526 13.9526 13.9624 13.9624 14.0462 14.0462 14.1510 14.1510 14.2612 14.2612 14.4130 14.4130 14.7091 14.7091 14.8374 14.8374 14.9716 14.9716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.6048 0.6048 0.2120 0.2120 0.1758 0.1758 0.0641 0.0641 0.0322 0.0322 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 = 0.2500-0.5000-0.5000 ( 6360 PWs) bands (ev): 3.0282 3.0282 3.9783 3.9783 3.9820 3.9820 4.3769 4.3769 5.0092 5.0092 7.3322 7.3322 7.3325 7.3325 7.3440 7.3440 8.7445 8.7445 9.3217 9.3217 9.3230 9.3230 9.3776 9.3776 9.4955 9.4955 9.5272 9.5272 9.5289 9.5289 9.9212 9.9212 10.2293 10.2293 10.2845 10.2845 10.2969 10.2969 10.9291 10.9291 10.9393 10.9393 10.9860 10.9860 11.0926 11.0926 11.2016 11.2016 11.2374 11.2374 11.2424 11.2424 11.2512 11.2512 11.3486 11.3486 11.5211 11.5211 11.5335 11.5335 11.5542 11.5542 11.7295 11.7295 11.7468 11.7468 12.0926 12.0926 12.1428 12.1428 12.2198 12.2198 12.2241 12.2241 12.2500 12.2500 12.2506 12.2506 12.3742 12.3742 12.4026 12.4026 12.4281 12.4281 12.4693 12.4693 12.4836 12.4836 12.5611 12.5611 12.6030 12.6030 12.6459 12.6459 12.8159 12.8159 13.7223 13.7223 13.7292 13.7292 13.8219 13.8219 13.8343 13.8343 13.8599 13.8599 13.8670 13.8670 13.8928 13.8928 13.9408 13.9408 13.9569 13.9569 14.0133 14.0133 14.0715 14.0715 14.1451 14.1451 14.2744 14.2744 14.2744 14.2744 14.3684 14.3684 15.4139 15.4139 15.6144 15.6149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9976 0.9976 0.9843 0.9843 0.9737 0.9737 0.8477 0.8477 0.1401 0.1401 0.0475 0.0475 0.0008 0.0008 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 =-0.5000-0.5000-0.5000 ( 6272 PWs) bands (ev): 3.5101 3.5101 4.1367 4.1367 4.1367 4.1367 4.1423 4.1423 4.5628 4.5628 6.8531 6.8531 6.8535 6.8535 6.8535 6.8535 9.4967 9.4967 9.4967 9.4967 9.5065 9.5065 9.5420 9.5420 9.5420 9.5420 9.5522 9.5522 9.9293 9.9293 9.9293 9.9293 10.3615 10.3615 10.3615 10.3615 10.3788 10.3788 10.6412 10.6412 11.2071 11.2071 11.2071 11.2071 11.2237 11.2237 11.2237 11.2237 11.2376 11.2376 11.2466 11.2466 11.2472 11.2472 11.2472 11.2472 11.5356 11.5356 11.5356 11.5356 11.5718 11.5718 11.6037 11.6037 11.6037 11.6037 12.1292 12.1292 12.1591 12.1591 12.2320 12.2320 12.2320 12.2320 12.2367 12.2367 12.2367 12.2367 12.3005 12.3005 12.3257 12.3257 12.3257 12.3257 12.3792 12.3792 12.3792 12.3792 12.4021 12.4021 12.4021 12.4021 12.4139 12.4139 12.4414 12.4414 13.8207 13.8207 13.8207 13.8207 13.8466 13.8466 13.8466 13.8466 13.8652 13.8652 13.9010 13.9010 13.9010 13.9010 13.9048 13.9048 13.9400 13.9400 13.9470 13.9470 13.9470 13.9470 14.1079 14.1079 14.1332 14.1332 14.1332 14.1332 14.2452 14.2452 16.2738 16.2738 16.2738 16.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9991 0.9991 0.9940 0.9940 0.9940 0.9940 0.9770 0.9770 0.7532 0.7532 0.7532 0.7532 0.6964 0.6964 0.1480 0.1480 0.0941 0.0941 0.0941 0.0941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9161 ev ! total energy = -730.86868317 Ry Harris-Foulkes estimate = -730.86868317 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 43.75531770 Ry hartree contribution = 111.35593535 Ry xc contribution = -370.31276579 Ry ewald contribution = -515.66503093 Ry smearing contrib. (-TS) = -0.00213950 Ry convergence has been achieved in 12 iterations Writing output data file Fe11Si5.save init_run : 3.08s CPU 3.18s WALL ( 1 calls) electrons : 84.34s CPU 85.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.78s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 73.43s CPU 74.24s WALL ( 12 calls) sum_band : 8.60s CPU 8.68s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 2.35s CPU 2.37s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.21s WALL ( 250 calls) cegterg : 69.86s CPU 70.50s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.28s CPU 2.29s WALL ( 120 calls) addusdens : 0.63s CPU 0.63s WALL ( 12 calls) Called by *egterg: h_psi : 35.83s CPU 36.19s WALL ( 610 calls) s_psi : 9.54s CPU 9.50s WALL ( 610 calls) g_psi : 0.06s CPU 0.07s WALL ( 480 calls) cdiaghg : 19.25s CPU 19.39s WALL ( 600 calls) cegterg:over : 2.84s CPU 2.90s WALL ( 480 calls) cegterg:upda : 2.19s CPU 2.21s WALL ( 480 calls) cegterg:last : 1.17s CPU 1.17s WALL ( 142 calls) cdiaghg:chol : 1.28s CPU 1.25s WALL ( 600 calls) cdiaghg:inve : 1.00s CPU 0.94s WALL ( 600 calls) cdiaghg:para : 1.58s CPU 1.71s WALL ( 1200 calls) Called by h_psi: h_psi:vloc : 22.59s CPU 23.00s WALL ( 610 calls) h_psi:vnl : 13.12s CPU 13.08s WALL ( 610 calls) add_vuspsi : 7.35s CPU 7.37s WALL ( 610 calls) General routines calbec : 7.55s CPU 7.49s WALL ( 730 calls) fft : 0.12s CPU 0.12s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 24.54s CPU 25.01s WALL ( 228936 calls) interpolate : 0.05s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 8.97s CPU 9.12s WALL ( 229423 calls) PWSCF : 1m30.52s CPU 1m32.81s WALL This run was terminated on: 18: 6: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=