Program PWSCF v.5.1.1 starts on 11Oct2015 at 0:52:32 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 17 5 860 375 61 Max 31 18 6 863 390 66 Sum 1449 845 253 41347 18277 3071 bravais-lattice index = 14 lattice parameter (alat) = 7.4833 a.u. unit-cell volume = 419.0657 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.483315 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 Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /home/autes/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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 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: E 1 3C2 -3C2 2 -2 4 -4 3 -3 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h-3s_h 26 -26 28 -28 27 -27 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 -E -1 -6C4 -7 -8 -15 -16 -12 -11 -8C3 -17 -19 -20 -18 -24 -21 -22 -23 -i -25 -6S4 -31 -32 -39 -40 -36 -35 -8S6 -41 -43 -44 -42 -48 -45 -46 -47 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 41347 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18277 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 108, 44) NL pseudopotentials 0.09 Mb ( 54, 111) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 862) G-vector shells 0.00 Mb ( 249) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 108, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.15 Mb ( 111, 2, 44) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.98242, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 56.5 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 63.8 secs total energy = -220.25474557 Ry Harris-Foulkes estimate = -221.83544071 Ry estimated scf accuracy < 3.41583297 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-03, avg # of iterations = 3.0 total cpu time spent up to now is 67.5 secs total energy = -220.24495533 Ry Harris-Foulkes estimate = -222.46348473 Ry estimated scf accuracy < 11.94631198 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-03, avg # of iterations = 1.8 total cpu time spent up to now is 70.0 secs total energy = -221.41036958 Ry Harris-Foulkes estimate = -221.48491677 Ry estimated scf accuracy < 0.58053937 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 1.5 total cpu time spent up to now is 72.2 secs total energy = -221.37605000 Ry Harris-Foulkes estimate = -221.43900326 Ry estimated scf accuracy < 0.17412368 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-04, avg # of iterations = 3.8 total cpu time spent up to now is 75.6 secs total energy = -221.41803067 Ry Harris-Foulkes estimate = -221.46618337 Ry estimated scf accuracy < 0.40554823 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-04, avg # of iterations = 1.4 total cpu time spent up to now is 77.9 secs total energy = -221.43820967 Ry Harris-Foulkes estimate = -221.44022151 Ry estimated scf accuracy < 0.00908704 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 6.0 total cpu time spent up to now is 81.8 secs total energy = -221.43531871 Ry Harris-Foulkes estimate = -221.44026366 Ry estimated scf accuracy < 0.01036096 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 3.0 total cpu time spent up to now is 84.7 secs total energy = -221.43759111 Ry Harris-Foulkes estimate = -221.44277190 Ry estimated scf accuracy < 0.03811845 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 1.8 total cpu time spent up to now is 87.3 secs total energy = -221.43920268 Ry Harris-Foulkes estimate = -221.43935204 Ry estimated scf accuracy < 0.00236425 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-06, avg # of iterations = 1.2 total cpu time spent up to now is 89.6 secs total energy = -221.43904438 Ry Harris-Foulkes estimate = -221.43927091 Ry estimated scf accuracy < 0.00107867 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 3.8 total cpu time spent up to now is 92.5 secs total energy = -221.43920782 Ry Harris-Foulkes estimate = -221.43921992 Ry estimated scf accuracy < 0.00008620 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 4.3 total cpu time spent up to now is 96.1 secs total energy = -221.43923196 Ry Harris-Foulkes estimate = -221.43923218 Ry estimated scf accuracy < 0.00000509 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 98.9 secs total energy = -221.43923033 Ry Harris-Foulkes estimate = -221.43923247 Ry estimated scf accuracy < 0.00000384 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 3.8 total cpu time spent up to now is 102.6 secs total energy = -221.43923140 Ry Harris-Foulkes estimate = -221.43923162 Ry estimated scf accuracy < 0.00000092 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 1.8 total cpu time spent up to now is 105.0 secs total energy = -221.43923146 Ry Harris-Foulkes estimate = -221.43923149 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 4.2 total cpu time spent up to now is 108.9 secs total energy = -221.43923152 Ry Harris-Foulkes estimate = -221.43923153 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 1.1 total cpu time spent up to now is 111.0 secs total energy = -221.43923149 Ry Harris-Foulkes estimate = -221.43923152 Ry estimated scf accuracy < 0.00000017 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 3.4 total cpu time spent up to now is 114.7 secs total energy = -221.43923148 Ry Harris-Foulkes estimate = -221.43923157 Ry estimated scf accuracy < 0.00000021 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 3.6 total cpu time spent up to now is 118.3 secs total energy = -221.43923150 Ry Harris-Foulkes estimate = -221.43923151 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 2.6 total cpu time spent up to now is 120.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -15.2076 -15.2076 -7.9358 -7.9358 -6.9122 -6.9122 -6.9122 -6.9122 -1.7315 -1.7315 0.1465 0.1465 0.1465 0.1465 6.0731 6.0731 6.3097 6.3097 6.3097 6.3097 8.1938 8.1938 8.1938 8.1938 8.2101 8.2101 8.3773 8.3773 8.3773 8.3773 8.4719 8.4719 9.0333 9.0333 9.2026 9.2026 9.2026 9.2026 9.4990 9.4990 9.4990 9.4990 14.6940 14.6940 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 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2272 PWs) bands (ev): -15.1739 -15.1739 -7.9551 -7.9551 -6.9747 -6.9747 -6.9033 -6.9033 -1.6640 -1.6640 0.2099 0.2099 0.2546 0.2546 5.7191 5.7191 6.1160 6.1160 6.2314 6.2314 7.5827 7.5827 7.6264 7.6264 7.9764 7.9764 8.3817 8.3817 8.4161 8.4161 8.6422 8.6422 8.7021 8.7021 9.3428 9.3428 9.4116 9.4116 9.5071 9.5071 10.3488 10.3488 15.1803 15.1803 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 k = 0.0000 0.0000 0.3333 ( 2276 PWs) bands (ev): -15.1045 -15.1045 -8.0444 -8.0444 -7.0345 -7.0345 -6.8854 -6.8854 -1.5362 -1.5362 0.3453 0.3453 0.4728 0.4728 4.9550 4.9550 5.9408 5.9408 5.9983 5.9983 7.1043 7.1043 7.2030 7.2030 7.5884 7.5884 7.6468 7.6468 8.4348 8.4348 8.4817 8.4817 8.5265 8.5265 9.4988 9.4988 9.8399 9.8399 9.9122 9.9122 11.1234 11.1234 16.1711 16.1712 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 0.9932 0.9932 0.4161 0.4161 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2272 PWs) bands (ev): -15.0687 -15.0687 -8.1124 -8.1124 -7.0346 -7.0346 -6.8764 -6.8764 -1.4751 -1.4751 0.4179 0.4179 0.5824 0.5824 4.6306 4.6306 5.8320 5.8320 5.8462 5.8462 6.9620 6.9620 7.0920 7.0920 7.3380 7.3380 7.4156 7.4156 8.3883 8.3883 8.4187 8.4187 8.4452 8.4452 9.5002 9.5002 10.0461 10.0461 10.1186 10.1186 11.3997 11.3997 16.6965 16.6965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2277 PWs) bands (ev): -15.1422 -15.1422 -7.9440 -7.9440 -7.0152 -7.0152 -6.9246 -6.9246 -1.6250 -1.6250 0.2088 0.2088 0.3665 0.3665 5.4915 5.4915 5.8640 5.8640 6.1475 6.1475 7.0726 7.0726 7.3283 7.3283 8.0074 8.0074 8.0567 8.0567 8.2322 8.2322 8.6711 8.6711 9.1794 9.1794 9.2693 9.2693 9.3816 9.3816 9.9213 9.9213 10.8151 10.8151 15.5525 15.5529 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 0.2684 0.2684 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2279 PWs) bands (ev): -15.0772 -15.0772 -7.9652 -7.9652 -7.0914 -7.0914 -6.9183 -6.9183 -1.5461 -1.5461 0.3063 0.3063 0.4781 0.4781 4.8408 4.8408 5.6613 5.6613 6.0128 6.0128 6.4458 6.4458 6.9540 6.9540 7.6961 7.6961 7.7954 7.7954 8.1398 8.1398 8.4636 8.4636 9.1828 9.1828 9.7257 9.7257 9.8228 9.8228 10.0202 10.0202 11.5704 11.5704 16.4122 16.4122 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 0.9980 0.9980 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2288 PWs) bands (ev): -15.0438 -15.0438 -8.0012 -8.0012 -7.0996 -7.0996 -6.9148 -6.9148 -1.5061 -1.5061 0.3866 0.3866 0.4957 0.4957 4.5414 4.5414 5.6140 5.6140 5.9056 5.9056 6.1531 6.1531 6.8499 6.8499 7.6747 7.6747 7.6842 7.6842 8.0852 8.0852 8.2526 8.2526 9.1506 9.1506 9.9670 9.9670 9.9922 9.9922 10.0667 10.0667 11.8554 11.8554 16.9466 16.9466 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 0.0125 0.0125 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2268 PWs) bands (ev): -15.0215 -15.0215 -7.7948 -7.7948 -7.2080 -7.2080 -6.9909 -6.9909 -1.5628 -1.5628 0.2489 0.2489 0.4779 0.4779 4.5212 4.5212 5.2217 5.2217 5.7084 5.7084 6.0985 6.0985 6.5913 6.5913 7.2794 7.2794 7.8708 7.8708 8.3672 8.3672 8.9333 8.9333 9.7050 9.7050 9.7309 9.7309 9.8088 9.8088 10.2119 10.2119 12.4246 12.4246 16.9822 16.9822 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2266 PWs) bands (ev): -14.9930 -14.9930 -7.7103 -7.7103 -7.2318 -7.2318 -7.0597 -7.0597 -1.5697 -1.5697 0.2132 0.2132 0.4914 0.4914 4.2965 4.2965 5.1107 5.1107 5.4121 5.4121 6.1012 6.1012 6.4957 6.4957 7.0432 7.0432 8.1728 8.1728 8.2951 8.2951 8.9928 8.9928 9.6932 9.6932 9.9071 9.9071 9.9665 9.9665 10.2493 10.2493 12.7900 12.7900 17.4966 17.4966 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 0.5101 0.5101 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2296 PWs) bands (ev): -14.9670 -14.9670 -7.3979 -7.3979 -7.3121 -7.3121 -7.2863 -7.2863 -1.6015 -1.6015 0.1251 0.1251 0.5174 0.5174 4.1000 4.1000 4.9422 4.9422 5.1374 5.1374 6.3125 6.3125 6.3263 6.3263 6.6707 6.6707 8.3829 8.3829 8.5332 8.5332 9.1972 9.1972 9.8749 9.8749 9.9100 9.9100 9.9998 9.9998 10.2901 10.2901 13.2193 13.2193 17.5363 17.5363 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 0.9175 0.9175 0.4570 0.4570 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2280 PWs) bands (ev): -15.1125 -15.1125 -7.9159 -7.9159 -7.0011 -7.0011 -6.9918 -6.9918 -1.6218 -1.6218 0.1467 0.1467 0.4754 0.4754 5.2882 5.2882 5.8024 5.8024 5.8672 5.8672 7.0103 7.0103 7.0375 7.0375 7.2226 7.2226 8.4377 8.4377 8.4492 8.4492 8.5006 8.5006 9.2269 9.2269 9.3841 9.3841 9.3849 9.3849 10.7981 10.7981 10.8021 10.8021 15.9896 15.9896 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 k = 0.1667 0.1667 0.3333 ( 2270 PWs) bands (ev): -15.0516 -15.0516 -7.8883 -7.8883 -7.1056 -7.1056 -6.9584 -6.9584 -1.6026 -1.6026 0.1560 0.1560 0.5150 0.5150 4.7455 4.7455 5.5942 5.5942 5.7502 5.7502 6.3548 6.3548 6.7485 6.7485 7.1114 7.1114 8.1955 8.1955 8.3801 8.3801 8.4210 8.4210 9.3811 9.3811 9.7113 9.7113 9.8407 9.8407 10.7525 10.7525 11.7237 11.7237 16.7083 16.7083 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 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2260 PWs) bands (ev): -15.0204 -15.0204 -7.8952 -7.8952 -7.1363 -7.1363 -6.9392 -6.9392 -1.5880 -1.5880 0.2142 0.2142 0.4591 0.4591 4.4716 4.4716 5.6321 5.6321 5.7036 5.7036 5.9463 5.9463 6.6765 6.6765 7.1812 7.1812 8.1003 8.1003 8.2513 8.2513 8.3200 8.3200 9.3834 9.3834 9.9295 9.9295 10.0914 10.0914 10.7061 10.7061 12.0539 12.0539 17.2461 17.2461 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 0.1664 0.1664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2280 PWs) bands (ev): -14.9994 -14.9994 -7.7178 -7.7178 -7.1724 -7.1724 -7.0168 -7.0168 -1.6928 -1.6928 0.0097 0.0097 0.4015 0.4015 4.4653 4.4653 5.2155 5.2155 5.6450 5.6450 6.0092 6.0092 6.5886 6.5886 6.8014 6.8014 8.1982 8.1982 8.5458 8.5458 8.8762 8.8762 9.7529 9.7529 9.8626 9.8626 9.9040 9.9040 11.1367 11.1367 12.4145 12.4145 17.2195 17.2195 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 0.9648 0.9648 0.5663 0.5663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2276 PWs) bands (ev): -14.9727 -14.9727 -7.6213 -7.6213 -7.2143 -7.2143 -7.0483 -7.0483 -1.7285 -1.7285 -0.0151 -0.0151 0.2844 0.2844 4.2421 4.2421 5.1156 5.1156 5.6510 5.6510 5.8245 5.8245 6.5424 6.5424 6.7181 6.7181 8.3570 8.3570 8.4717 8.4717 8.9857 8.9857 9.8359 9.8359 9.9671 9.9671 10.0782 10.0782 11.1553 11.1553 12.7937 12.7937 17.6680 17.6680 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 0.9949 0.9949 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2300 PWs) bands (ev): -14.9484 -14.9484 -7.3307 -7.3307 -7.2651 -7.2651 -7.2465 -7.2465 -1.7880 -1.7880 -0.0872 -0.0872 0.1607 0.1607 4.0388 4.0388 4.9456 4.9456 5.5779 5.5779 5.9694 5.9694 6.4098 6.4098 6.4852 6.4852 8.5470 8.5470 8.6247 8.6247 9.2151 9.2151 10.0305 10.0305 10.0351 10.0351 10.0874 10.0874 11.1945 11.1945 13.2206 13.2206 17.2405 17.2406 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2299 PWs) bands (ev): -14.9544 -14.9544 -7.5356 -7.5356 -7.1044 -7.1044 -7.0916 -7.0916 -1.9180 -1.9180 -0.2881 -0.2881 0.0709 0.0709 4.2296 4.2296 5.2063 5.2063 5.2117 5.2117 6.0463 6.0463 6.5255 6.5255 6.6916 6.6916 8.6900 8.6900 8.7130 8.7130 8.9801 8.9801 9.9772 9.9772 10.0956 10.0956 10.1094 10.1094 12.3835 12.3835 12.3869 12.3869 17.4204 17.4205 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2296 PWs) bands (ev): -14.9316 -14.9316 -7.4029 -7.4029 -7.1807 -7.1807 -7.0592 -7.0592 -2.0155 -2.0155 -0.3714 -0.3714 -0.1535 -0.1535 4.0028 4.0028 5.0851 5.0851 5.2081 5.2081 6.0619 6.0619 6.5413 6.5413 6.7155 6.7155 8.7305 8.7305 8.9226 8.9226 9.0617 9.0617 10.1429 10.1429 10.1520 10.1520 10.2439 10.2439 12.3638 12.3638 12.8936 12.8936 17.1934 17.1934 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 k = 0.3333-0.5000-0.5000 ( 2300 PWs) bands (ev): -14.9107 -14.9107 -7.1910 -7.1910 -7.1657 -7.1657 -7.1630 -7.1630 -2.1450 -2.1450 -0.4780 -0.4780 -0.4151 -0.4151 3.7874 3.7874 4.9521 4.9521 5.1680 5.1680 6.2187 6.2187 6.5717 6.5717 6.6949 6.6949 8.9913 8.9913 8.9951 8.9951 9.2515 9.2515 10.2855 10.2855 10.2909 10.2909 10.3018 10.3018 12.5891 12.5891 13.2233 13.2233 16.6742 16.6742 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 k =-0.5000-0.5000-0.5000 ( 2272 PWs) bands (ev): -14.8916 -14.8916 -7.1243 -7.1243 -7.1131 -7.1131 -7.1131 -7.1131 -2.3170 -2.3170 -0.6605 -0.6605 -0.6605 -0.6605 3.5778 3.5778 4.9554 4.9554 4.9554 4.9554 6.3574 6.3574 6.7449 6.7449 6.7449 6.7449 9.2571 9.2571 9.2759 9.2759 9.2759 9.2759 10.3955 10.3955 10.4293 10.4293 10.4293 10.4293 13.2246 13.2246 13.2246 13.2246 16.3557 16.4230 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 the Fermi energy is 9.9076 ev ! total energy = -221.43923151 Ry Harris-Foulkes estimate = -221.43923151 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.23379462 Ry hartree contribution = 38.90308708 Ry xc contribution = -73.30374493 Ry ewald contribution = -168.80427855 Ry smearing contrib. (-TS) = -0.00050049 Ry convergence has been achieved in 20 iterations Writing output data file BaFeO3.save init_run : 6.88s CPU 23.29s WALL ( 1 calls) electrons : 60.21s CPU 64.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 2.61s WALL ( 1 calls) potinit : 0.38s CPU 2.41s WALL ( 1 calls) Called by electrons: c_bands : 49.27s CPU 50.35s WALL ( 20 calls) sum_band : 7.66s CPU 8.52s WALL ( 20 calls) v_of_rho : 0.12s CPU 1.18s WALL ( 21 calls) v_h : 0.01s CPU 0.04s WALL ( 21 calls) v_xc : 0.11s CPU 0.61s WALL ( 21 calls) newd : 2.91s CPU 3.36s WALL ( 21 calls) mix_rho : 0.22s CPU 1.44s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.15s WALL ( 820 calls) cegterg : 47.32s CPU 47.99s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.91s WALL ( 400 calls) addusdens : 0.99s CPU 1.13s WALL ( 20 calls) Called by *egterg: h_psi : 24.11s CPU 25.21s WALL ( 1618 calls) s_psi : 2.75s CPU 2.97s WALL ( 1618 calls) g_psi : 0.02s CPU 0.17s WALL ( 1198 calls) cdiaghg : 13.04s CPU 13.43s WALL ( 1598 calls) cegterg:over : 3.48s CPU 3.12s WALL ( 1198 calls) cegterg:upda : 0.25s CPU 0.51s WALL ( 1198 calls) cegterg:last : 0.13s CPU 0.25s WALL ( 400 calls) Called by h_psi: h_psi:vloc : 18.28s CPU 18.95s WALL ( 1618 calls) h_psi:vnl : 5.81s CPU 6.20s WALL ( 1618 calls) add_vuspsi : 1.59s CPU 2.05s WALL ( 1618 calls) General routines calbec : 5.70s CPU 5.30s WALL ( 2018 calls) fft : 0.99s CPU 2.16s WALL ( 635 calls) ffts : 0.08s CPU 0.17s WALL ( 164 calls) fftw : 21.38s CPU 21.77s WALL ( 209292 calls) interpolate : 0.29s CPU 0.42s WALL ( 164 calls) Parallel routines fft_scatter : 15.55s CPU 16.09s WALL ( 210091 calls) PWSCF : 1m13.42s CPU 2m 4.84s WALL This run was terminated on: 0:54:32 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=