Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:10: 4 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 Ni.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 23 18 5 519 348 57 Max 24 19 6 526 365 62 Sum 853 665 193 18805 12797 2103 bravais-lattice index = 14 lattice parameter (alat) = 6.6991 a.u. unit-cell volume = 300.6389 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 6.699079 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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: 18805 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 12797 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 96, 46) NL pseudopotentials 0.10 Mb ( 48, 136) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 521) G-vector shells 0.00 Mb ( 148) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 96, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 37.99871, renormalised to 38.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 21.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 3.7 secs total energy = -359.92249396 Ry Harris-Foulkes estimate = -362.98651298 Ry estimated scf accuracy < 3.50046751 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-03, avg # of iterations = 3.2 total cpu time spent up to now is 5.3 secs total energy = -359.94984444 Ry Harris-Foulkes estimate = -375.18110458 Ry estimated scf accuracy < 65.33773399 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-03, avg # of iterations = 3.8 total cpu time spent up to now is 7.0 secs total energy = -362.87827641 Ry Harris-Foulkes estimate = -363.76720372 Ry estimated scf accuracy < 10.46044415 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-03, avg # of iterations = 1.0 total cpu time spent up to now is 7.9 secs total energy = -362.79670948 Ry Harris-Foulkes estimate = -363.02991460 Ry estimated scf accuracy < 4.44455588 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-03, avg # of iterations = 1.0 total cpu time spent up to now is 8.8 secs total energy = -362.86197746 Ry Harris-Foulkes estimate = -362.87716115 Ry estimated scf accuracy < 0.54229795 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 1.2 total cpu time spent up to now is 9.6 secs total energy = -362.87861380 Ry Harris-Foulkes estimate = -362.87038068 Ry estimated scf accuracy < 0.17858660 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 1.4 total cpu time spent up to now is 10.9 secs total energy = -362.86638155 Ry Harris-Foulkes estimate = -362.88437472 Ry estimated scf accuracy < 0.53573464 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 1.1 total cpu time spent up to now is 12.0 secs total energy = -362.86581940 Ry Harris-Foulkes estimate = -362.87219461 Ry estimated scf accuracy < 0.12103267 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 1.2 total cpu time spent up to now is 12.9 secs total energy = -362.86979376 Ry Harris-Foulkes estimate = -362.86985885 Ry estimated scf accuracy < 0.00222910 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 4.8 total cpu time spent up to now is 14.5 secs total energy = -362.87206499 Ry Harris-Foulkes estimate = -362.87206447 Ry estimated scf accuracy < 0.00040400 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.3 total cpu time spent up to now is 15.4 secs total energy = -362.87211729 Ry Harris-Foulkes estimate = -362.87211424 Ry estimated scf accuracy < 0.00199640 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 2.2 total cpu time spent up to now is 16.4 secs total energy = -362.87187297 Ry Harris-Foulkes estimate = -362.87216794 Ry estimated scf accuracy < 0.00484111 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.4 total cpu time spent up to now is 17.3 secs total energy = -362.87199181 Ry Harris-Foulkes estimate = -362.87198439 Ry estimated scf accuracy < 0.00034161 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-07, avg # of iterations = 1.0 total cpu time spent up to now is 18.1 secs total energy = -362.87196679 Ry Harris-Foulkes estimate = -362.87199713 Ry estimated scf accuracy < 0.00070446 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-07, avg # of iterations = 1.0 total cpu time spent up to now is 19.0 secs total energy = -362.87197266 Ry Harris-Foulkes estimate = -362.87197526 Ry estimated scf accuracy < 0.00019716 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 19.8 secs total energy = -362.87197104 Ry Harris-Foulkes estimate = -362.87197327 Ry estimated scf accuracy < 0.00016895 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20.7 secs total energy = -362.87197649 Ry Harris-Foulkes estimate = -362.87197138 Ry estimated scf accuracy < 0.00012909 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-07, avg # of iterations = 1.1 total cpu time spent up to now is 21.5 secs total energy = -362.87195682 Ry Harris-Foulkes estimate = -362.87197725 Ry estimated scf accuracy < 0.00019894 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-07, avg # of iterations = 1.2 total cpu time spent up to now is 22.4 secs total energy = -362.87196588 Ry Harris-Foulkes estimate = -362.87196604 Ry estimated scf accuracy < 0.00000172 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 3.8 total cpu time spent up to now is 23.8 secs total energy = -362.87196653 Ry Harris-Foulkes estimate = -362.87196662 Ry estimated scf accuracy < 0.00000116 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 1.1 total cpu time spent up to now is 24.7 secs total energy = -362.87196655 Ry Harris-Foulkes estimate = -362.87196656 Ry estimated scf accuracy < 0.00000008 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 2.7 total cpu time spent up to now is 25.8 secs total energy = -362.87196656 Ry Harris-Foulkes estimate = -362.87196656 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.6 total cpu time spent up to now is 26.9 secs total energy = -362.87196656 Ry Harris-Foulkes estimate = -362.87196656 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.1 total cpu time spent up to now is 27.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): 4.4023 4.4023 8.8473 8.8473 8.8473 8.8473 8.9561 8.9561 9.4875 9.4875 9.5054 9.5054 9.5054 9.5054 11.3282 11.3282 11.3282 11.3282 11.4629 11.4629 12.4725 12.4725 12.4725 12.4725 12.9784 12.9784 13.1944 13.1944 13.2608 13.2608 13.2608 13.2608 13.5996 13.5996 13.5996 13.5996 13.9043 13.9043 13.9043 13.9043 13.9611 13.9611 15.7268 15.7268 15.7269 15.7272 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 0.9971 0.9971 0.7250 0.7250 0.7250 0.7250 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 ( 1583 PWs) bands (ev): 4.6647 4.6647 8.8720 8.8720 8.9923 8.9923 9.0682 9.0682 9.5756 9.5756 9.5928 9.5928 9.5955 9.5955 11.2575 11.2575 11.3988 11.3988 11.5076 11.5076 12.3808 12.3808 12.5001 12.5001 12.7866 12.7866 12.8021 12.8021 12.8920 12.8920 13.2394 13.2394 13.4661 13.4661 13.5065 13.5065 13.5326 13.5326 13.6205 13.6205 13.9191 13.9191 14.6468 14.6468 16.6019 16.6019 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 0.9270 0.9270 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 ( 1566 PWs) bands (ev): 5.4282 5.4282 8.7117 8.7117 9.3692 9.3692 9.4017 9.4017 9.8263 9.8263 9.8610 9.8610 9.8720 9.8720 10.9961 10.9961 11.5533 11.5533 11.6417 11.6417 11.9299 11.9299 11.9558 11.9558 12.1335 12.1335 12.5505 12.5505 12.6385 12.6385 12.6869 12.6869 13.0965 13.0965 13.1634 13.1634 13.2434 13.2434 13.3757 13.3757 13.3813 13.3813 13.9112 13.9112 18.2369 18.2369 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 0.9997 0.9997 0.9044 0.9044 0.0006 0.0006 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 1582 PWs) bands (ev): 6.5976 6.5976 7.9057 7.9057 9.7322 9.7322 9.7547 9.7547 10.1838 10.1838 10.3165 10.3165 10.3373 10.3373 10.6189 10.6189 11.0000 11.0000 11.0096 11.0096 11.6882 11.6882 11.9343 11.9343 12.0079 12.0079 12.0461 12.0461 12.2702 12.2702 12.6675 12.6675 12.6790 12.6790 12.7491 12.7491 13.0191 13.0191 13.2431 13.2431 13.2510 13.2510 13.9062 13.9062 20.1513 20.1524 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 0.9061 0.9061 0.8438 0.8438 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 1584 PWs) bands (ev): 4.9228 4.9228 9.0006 9.0006 9.0495 9.0495 9.1735 9.1735 9.6571 9.6571 9.6752 9.6752 9.6776 9.6776 11.2062 11.2062 11.4326 11.4326 11.5516 11.5516 12.3529 12.3529 12.4206 12.4206 12.4617 12.4617 12.5028 12.5028 12.8222 12.8222 12.9490 12.9490 13.1338 13.1338 13.4137 13.4137 13.4270 13.4270 13.5567 13.5567 13.7700 13.7700 15.4243 15.4243 15.6338 15.6338 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 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 ( 1582 PWs) bands (ev): 5.6733 5.6733 8.8825 8.8825 9.4190 9.4190 9.5052 9.5052 9.8905 9.8905 9.9082 9.9082 9.9345 9.9345 10.9778 10.9778 11.5040 11.5040 11.6157 11.6157 11.7071 11.7071 11.8314 11.8314 12.0294 12.0294 12.2383 12.2383 12.5707 12.5707 12.6224 12.6224 13.0067 13.0067 13.1226 13.1226 13.2643 13.2643 13.2982 13.2982 13.7255 13.7255 14.0667 14.0667 16.9318 16.9318 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 0.6713 0.6713 0.1441 0.1441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 1581 PWs) bands (ev): 6.8199 6.8199 8.1007 8.1007 9.8218 9.8218 9.8702 9.8702 10.2276 10.2276 10.2663 10.2663 10.3659 10.3659 10.6335 10.6335 10.8483 10.8483 10.9948 10.9948 11.5152 11.5152 11.6272 11.6272 12.0188 12.0188 12.2047 12.2047 12.2812 12.2812 12.4965 12.4965 12.6762 12.6762 12.9822 12.9822 13.0998 13.0998 13.1703 13.1703 13.3729 13.3729 13.7248 13.7248 18.4584 18.4584 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 0.9995 0.9995 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 1586 PWs) bands (ev): 6.3817 6.3817 9.3072 9.3072 9.3720 9.3720 9.7991 9.7991 10.0220 10.0220 10.0878 10.0878 10.1364 10.1364 10.8687 10.8687 11.1241 11.1241 11.3050 11.3050 11.4298 11.4298 11.5982 11.5982 11.8226 11.8226 12.0990 12.0990 12.3901 12.3901 12.6566 12.6566 12.8100 12.8100 13.0908 13.0908 13.1252 13.1252 13.2235 13.2235 13.3923 13.3923 14.8975 14.8975 15.3656 15.3656 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 0.9762 0.9762 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 1595 PWs) bands (ev): 7.4501 7.4501 8.6305 8.6305 9.8696 9.8696 10.1002 10.1002 10.1884 10.1884 10.3500 10.3500 10.4731 10.4731 10.6187 10.6187 10.6549 10.6549 10.9484 10.9484 11.1699 11.1699 11.4170 11.4170 12.0355 12.0355 12.0927 12.0927 12.1586 12.1586 12.3645 12.3645 12.5605 12.5605 12.9489 12.9489 13.0263 13.0263 13.3185 13.3185 13.3962 13.3962 13.9760 13.9760 16.3629 16.3629 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 0.0365 0.0365 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 1592 PWs) bands (ev): 8.3583 8.3583 9.2573 9.2573 9.3462 9.3462 9.8243 9.8243 10.4947 10.4947 10.5478 10.5478 10.6105 10.6105 10.6506 10.6506 10.7765 10.7765 10.8300 10.8300 10.9858 10.9858 11.2529 11.2529 11.8867 11.8867 11.9522 11.9522 12.0590 12.0590 12.1809 12.1809 12.4067 12.4067 12.8102 12.8102 12.9334 12.9334 12.9794 12.9794 13.9371 13.9371 14.5426 14.5426 15.1785 15.1785 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 k = 0.1429 0.1429 0.1429 ( 1581 PWs) bands (ev): 5.1758 5.1758 9.1389 9.1389 9.1451 9.1451 9.2265 9.2265 9.7315 9.7315 9.7531 9.7531 9.7544 9.7544 11.1591 11.1591 11.4542 11.4542 11.5879 11.5879 12.1776 12.1776 12.1794 12.1794 12.3882 12.3882 12.4238 12.4238 12.5926 12.5926 12.6522 12.6522 13.1340 13.1340 13.2555 13.2555 13.2645 13.2645 13.6453 13.6453 13.6718 13.6718 16.0302 16.0302 16.0437 16.0437 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 0.7958 0.7958 0.6681 0.6681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 1588 PWs) bands (ev): 5.9097 5.9097 9.0272 9.0272 9.5128 9.5128 9.5404 9.5404 9.9435 9.9435 9.9763 9.9763 9.9795 9.9795 10.9648 10.9648 11.4654 11.4654 11.5261 11.5261 11.5879 11.5879 11.7179 11.7179 11.9084 11.9084 12.3018 12.3018 12.4121 12.4121 12.4546 12.4546 12.9542 12.9542 13.0433 13.0433 13.1425 13.1425 13.5049 13.5049 13.6504 13.6504 14.4302 14.4302 17.2855 17.2860 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 1579 PWs) bands (ev): 7.0258 7.0258 8.2676 8.2676 9.9191 9.9191 9.9547 9.9547 10.1872 10.1872 10.2513 10.2513 10.2946 10.2946 10.6628 10.6628 10.8844 10.8844 11.0136 11.0136 11.4299 11.4299 11.5564 11.5564 11.8807 11.8807 12.1812 12.1812 12.2336 12.2336 12.3803 12.3803 12.8941 12.8941 12.9323 12.9323 13.1577 13.1577 13.2892 13.2892 13.3716 13.3716 13.6442 13.6442 18.5513 18.5513 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 0.9998 0.9998 0.2464 0.2464 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 1580 PWs) bands (ev): 6.5892 6.5892 9.3607 9.3607 9.4184 9.4184 9.7532 9.7532 10.0938 10.0938 10.1618 10.1618 10.1946 10.1946 10.8913 10.8913 11.1418 11.1418 11.2360 11.2360 11.4766 11.4766 11.5817 11.5817 11.7238 11.7238 12.1574 12.1574 12.1979 12.1979 12.3922 12.3922 12.8297 12.8297 13.0181 13.0181 13.0569 13.0569 13.4407 13.4407 13.5419 13.5419 15.1217 15.1217 15.4802 15.4802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 1589 PWs) bands (ev): 7.6004 7.6004 8.6974 8.6974 9.7596 9.7596 9.8936 9.8936 10.2888 10.2888 10.3977 10.3977 10.4731 10.4731 10.7425 10.7425 10.9026 10.9026 11.0669 11.0669 11.2620 11.2620 11.4249 11.4249 11.7922 11.7922 11.9521 11.9521 12.0667 12.0667 12.2720 12.2720 12.7438 12.7438 12.9868 12.9868 13.2185 13.2185 13.3339 13.3339 13.4456 13.4456 13.9603 13.9603 16.3998 16.3998 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 0.9834 0.9834 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 1588 PWs) bands (ev): 8.3968 8.3968 9.1530 9.1530 9.2301 9.2301 9.5916 9.5916 10.6303 10.6303 10.7129 10.7129 10.7464 10.7464 10.8310 10.8310 10.9803 10.9803 11.0263 11.0263 11.1750 11.1750 11.2989 11.2989 11.6895 11.6895 11.7793 11.7793 11.9110 11.9110 12.0412 12.0412 12.6037 12.6037 12.9291 12.9291 13.1040 13.1040 13.2143 13.2143 13.8532 13.8532 14.5026 14.5026 15.0959 15.0959 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 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 1586 PWs) bands (ev): 7.1717 7.1717 9.4207 9.4207 9.4451 9.4451 9.4927 9.4927 10.3630 10.3630 10.4052 10.4052 10.4294 10.4294 10.9553 10.9553 11.1634 11.1634 11.1687 11.1687 11.4710 11.4710 11.5968 11.5968 11.6363 11.6363 11.8490 11.8490 12.0729 12.0729 12.0909 12.0909 12.8977 12.8977 12.9679 12.9679 13.0855 13.0855 13.5580 13.5580 13.5942 13.5942 15.6823 15.6823 15.6958 15.6958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 1574 PWs) bands (ev): 7.9933 7.9933 8.8377 8.8377 9.4500 9.4500 9.4873 9.4873 10.5884 10.5884 10.6683 10.6683 10.7874 10.7874 11.0184 11.0184 11.1984 11.1984 11.2223 11.2223 11.4111 11.4111 11.5333 11.5333 11.6093 11.6093 11.6706 11.6706 11.8237 11.8237 12.0274 12.0274 12.9893 12.9893 13.1177 13.1177 13.2208 13.2208 13.4683 13.4683 13.5335 13.5335 14.0741 14.0741 16.2140 16.2140 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 0.9804 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 1583 PWs) bands (ev): 8.4871 8.4871 8.9566 8.9566 9.0227 9.0227 9.2107 9.2107 10.9025 10.9025 10.9618 10.9618 11.0777 11.0777 11.3237 11.3237 11.3682 11.3682 11.4211 11.4211 11.4519 11.4519 11.5013 11.5013 11.6015 11.6015 11.6538 11.6538 11.7619 11.7619 11.8252 11.8252 12.9084 12.9084 13.1645 13.1645 13.3628 13.3628 13.4966 13.4966 13.6120 13.6120 14.3698 14.3698 14.7932 14.7932 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 0.9997 0.9997 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 1592 PWs) bands (ev): 8.6199 8.6199 8.8188 8.8188 8.8294 8.8294 8.9571 8.9571 11.0913 11.0913 11.1107 11.1107 11.2330 11.2330 11.2939 11.2939 11.3464 11.3464 11.4559 11.4559 11.5305 11.5305 11.5305 11.5305 12.1832 12.1832 12.2009 12.2009 12.2039 12.2039 12.4788 12.4788 13.0473 13.0473 13.2503 13.2503 13.3138 13.3138 13.5454 13.5454 13.5822 13.5822 14.2186 14.2186 14.2285 14.2285 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 0.8510 0.8510 0.0507 0.0507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2740 ev ! total energy = -362.87196656 Ry Harris-Foulkes estimate = -362.87196656 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.81474932 Ry hartree contribution = 70.88870586 Ry xc contribution = -155.86664091 Ry ewald contribution = -248.07882222 Ry smearing contrib. (-TS) = -0.00045996 Ry convergence has been achieved in 24 iterations Writing output data file FeNi3.save init_run : 0.55s CPU 0.63s WALL ( 1 calls) electrons : 24.29s CPU 25.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.44s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.52s CPU 19.22s WALL ( 24 calls) sum_band : 4.55s CPU 4.64s WALL ( 24 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 25 calls) v_h : 0.00s CPU 0.00s WALL ( 25 calls) v_xc : 0.01s CPU 0.02s WALL ( 25 calls) newd : 1.19s CPU 1.20s WALL ( 25 calls) mix_rho : 0.03s CPU 0.03s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 980 calls) cegterg : 17.57s CPU 18.01s WALL ( 480 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.03s WALL ( 480 calls) addusdens : 0.31s CPU 0.31s WALL ( 24 calls) Called by *egterg: h_psi : 9.90s CPU 10.37s WALL ( 1385 calls) s_psi : 1.14s CPU 1.11s WALL ( 1385 calls) g_psi : 0.01s CPU 0.02s WALL ( 885 calls) cdiaghg : 5.50s CPU 5.51s WALL ( 1365 calls) cegterg:over : 0.41s CPU 0.43s WALL ( 885 calls) cegterg:upda : 0.24s CPU 0.26s WALL ( 885 calls) cegterg:last : 0.18s CPU 0.15s WALL ( 481 calls) cdiaghg:chol : 0.30s CPU 0.30s WALL ( 1365 calls) cdiaghg:inve : 0.15s CPU 0.18s WALL ( 1365 calls) cdiaghg:para : 0.29s CPU 0.32s WALL ( 2730 calls) Called by h_psi: h_psi:vloc : 7.86s CPU 8.17s WALL ( 1385 calls) h_psi:vnl : 2.02s CPU 2.19s WALL ( 1385 calls) add_vuspsi : 1.20s CPU 1.28s WALL ( 1385 calls) General routines calbec : 1.16s CPU 1.26s WALL ( 1865 calls) fft : 0.06s CPU 0.06s WALL ( 759 calls) ffts : 0.02s CPU 0.02s WALL ( 196 calls) fftw : 9.12s CPU 9.51s WALL ( 249268 calls) interpolate : 0.04s CPU 0.03s WALL ( 196 calls) Parallel routines fft_scatter : 4.95s CPU 5.27s WALL ( 250223 calls) PWSCF : 27.13s CPU 29.69s WALL This run was terminated on: 18:10:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=