Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:10:33 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 37 22 6 1051 462 76 Max 38 23 7 1058 474 79 Sum 1361 793 241 37993 16831 2777 bravais-lattice index = 14 lattice parameter (alat) = 7.2771 a.u. unit-cell volume = 385.3627 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.277070 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 O read from file: /users/gautes/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. # 2 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sr 10.00 87.62000 Sr( 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: 37993 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16831 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 140, 44) NL pseudopotentials 0.12 Mb ( 70, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1058) G-vector shells 0.00 Mb ( 266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 140, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.15 Mb ( 110, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99186, renormalised to 36.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 35.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 4.8 secs total energy = -226.81826928 Ry Harris-Foulkes estimate = -229.26872426 Ry estimated scf accuracy < 2.99378278 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-03, avg # of iterations = 4.0 total cpu time spent up to now is 6.3 secs total energy = -226.52854887 Ry Harris-Foulkes estimate = -235.12883763 Ry estimated scf accuracy < 30.16585402 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-03, avg # of iterations = 3.1 total cpu time spent up to now is 7.4 secs total energy = -228.80010832 Ry Harris-Foulkes estimate = -228.94245967 Ry estimated scf accuracy < 0.36959472 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.4 total cpu time spent up to now is 8.5 secs total energy = -228.87340937 Ry Harris-Foulkes estimate = -228.88261479 Ry estimated scf accuracy < 0.02760605 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-05, avg # of iterations = 5.3 total cpu time spent up to now is 10.0 secs total energy = -228.88944826 Ry Harris-Foulkes estimate = -228.89303651 Ry estimated scf accuracy < 0.01244527 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 2.0 total cpu time spent up to now is 10.9 secs total energy = -228.89060516 Ry Harris-Foulkes estimate = -228.89312172 Ry estimated scf accuracy < 0.01159732 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 1.2 total cpu time spent up to now is 11.7 secs total energy = -228.89210426 Ry Harris-Foulkes estimate = -228.89226637 Ry estimated scf accuracy < 0.00106521 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 6.3 total cpu time spent up to now is 13.1 secs total energy = -228.89230065 Ry Harris-Foulkes estimate = -228.89233022 Ry estimated scf accuracy < 0.00006578 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 4.7 total cpu time spent up to now is 14.5 secs total energy = -228.89232884 Ry Harris-Foulkes estimate = -228.89233068 Ry estimated scf accuracy < 0.00003049 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-08, avg # of iterations = 1.8 total cpu time spent up to now is 15.4 secs total energy = -228.89232340 Ry Harris-Foulkes estimate = -228.89232938 Ry estimated scf accuracy < 0.00002412 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-08, avg # of iterations = 1.2 total cpu time spent up to now is 16.1 secs total energy = -228.89232589 Ry Harris-Foulkes estimate = -228.89232600 Ry estimated scf accuracy < 0.00000061 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 3.9 total cpu time spent up to now is 17.5 secs total energy = -228.89232633 Ry Harris-Foulkes estimate = -228.89232634 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 3.4 total cpu time spent up to now is 18.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -23.3488 -23.3488 -8.9376 -8.9376 -7.4606 -7.4606 -7.4606 -7.4606 -6.1261 -6.1261 -4.9977 -4.9977 -4.9977 -4.9977 5.1937 5.1937 5.2791 5.2791 5.2791 5.2791 7.8375 7.8375 7.8375 7.8375 7.8542 7.8542 7.9240 7.9240 7.9240 7.9240 8.0175 8.0175 8.4961 8.4961 8.5672 8.5672 8.5672 8.5672 9.2472 9.2472 9.2472 9.2472 14.7884 14.7884 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 0.1429 ( 2088 PWs) bands (ev): -23.3434 -23.3434 -8.9320 -8.9320 -7.5470 -7.5470 -7.4527 -7.4527 -6.0673 -6.0673 -4.9840 -4.9840 -4.9122 -4.9122 4.9354 4.9354 5.2311 5.2311 5.2793 5.2793 7.1862 7.1862 7.2183 7.2183 7.6702 7.6702 7.8147 7.8147 7.9616 7.9616 8.1993 8.1993 8.2387 8.2387 8.8386 8.8386 8.8858 8.8858 9.2507 9.2507 10.0221 10.0221 15.1428 15.1429 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 0.2857 ( 2072 PWs) bands (ev): -23.3311 -23.3311 -8.9458 -8.9458 -7.6612 -7.6612 -7.4347 -7.4347 -5.9757 -5.9757 -4.9530 -4.9530 -4.7318 -4.7318 4.3258 4.3258 5.2494 5.2494 5.2873 5.2873 6.5686 6.5686 6.6072 6.6072 7.0261 7.0261 7.3221 7.3221 7.9794 7.9794 8.1240 8.1240 8.1581 8.1581 9.2460 9.2460 9.3944 9.3944 9.4552 9.4552 10.8695 10.8695 15.9373 15.9376 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 0.4286 ( 2088 PWs) bands (ev): -23.3212 -23.3212 -8.9842 -8.9842 -7.6890 -7.6890 -7.4202 -7.4202 -5.9244 -5.9244 -4.9278 -4.9278 -4.6007 -4.6007 3.8988 3.8988 5.2878 5.2878 5.3081 5.3081 6.1889 6.1889 6.2397 6.2397 6.5652 6.5652 7.0735 7.0735 7.9935 7.9935 8.0449 8.0449 8.0756 8.0756 9.2509 9.2509 9.7314 9.7314 9.7929 9.7929 11.3370 11.3370 16.5913 16.7856 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 2085 PWs) bands (ev): -23.3381 -23.3381 -8.9102 -8.9102 -7.5973 -7.5973 -7.4806 -7.4806 -6.0170 -6.0170 -4.9508 -4.9508 -4.8683 -4.8683 4.8049 4.8049 5.0718 5.0718 5.2653 5.2653 6.6594 6.6594 6.9860 6.9860 7.5801 7.5801 7.6678 7.6678 7.8093 7.8093 8.0130 8.0130 8.7382 8.7382 8.8128 8.8128 8.8925 8.8925 9.6406 9.6406 10.4187 10.4187 15.4163 15.4168 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 0.4896 0.4896 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 2087 PWs) bands (ev): -23.3261 -23.3261 -8.8835 -8.8835 -7.7195 -7.7195 -7.4664 -7.4664 -5.9389 -5.9389 -4.9185 -4.9185 -4.7373 -4.7373 4.2744 4.2744 4.9973 4.9973 5.2935 5.2935 5.9573 5.9573 6.4915 6.4915 7.1778 7.1778 7.4083 7.4083 7.7231 7.7231 7.8378 7.8378 8.7558 8.7558 9.2871 9.2871 9.3970 9.3970 9.7412 9.7412 11.2170 11.2170 16.1079 16.1079 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 2095 PWs) bands (ev): -23.3165 -23.3165 -8.8900 -8.8900 -7.7627 -7.7627 -7.4494 -7.4494 -5.8966 -5.8966 -4.9000 -4.9000 -4.6362 -4.6362 3.8625 3.8625 5.0272 5.0272 5.3408 5.3408 5.4721 5.4721 6.1360 6.1360 6.9236 6.9236 7.3364 7.3364 7.6244 7.6244 7.6647 7.6647 8.7217 8.7217 9.6501 9.6501 9.7128 9.7128 9.7836 9.7836 11.6910 11.6910 16.7515 16.7515 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 0.3228 0.3228 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 2101 PWs) bands (ev): -23.3149 -23.3149 -8.7407 -8.7407 -7.8557 -7.8557 -7.5088 -7.5088 -5.8790 -5.8790 -4.8593 -4.8593 -4.7320 -4.7320 4.0459 4.0459 4.5969 4.5969 5.1933 5.1933 5.3652 5.3652 6.2309 6.2309 6.9542 6.9542 7.1504 7.1504 7.5348 7.5348 8.3520 8.3520 9.3107 9.3107 9.3219 9.3219 9.3906 9.3906 9.9898 9.9898 11.9979 11.9979 16.5583 16.5583 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 = 0.0000 0.2857 0.4286 ( 2102 PWs) bands (ev): -23.3059 -23.3059 -8.6336 -8.6336 -7.9209 -7.9209 -7.5609 -7.5609 -5.8455 -5.8455 -4.8402 -4.8402 -4.7002 -4.7002 3.7216 3.7216 4.4871 4.4871 4.7165 4.7165 5.4659 5.4659 5.9602 5.9602 6.7418 6.7418 7.1761 7.1761 7.4511 7.4511 8.4411 8.4411 9.2956 9.2956 9.5987 9.5987 9.6818 9.6818 10.0562 10.0562 12.5305 12.5305 17.1140 17.1141 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 0.9542 0.9542 0.0442 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 2098 PWs) bands (ev): -23.2973 -23.2973 -8.3172 -8.3172 -8.0325 -8.0325 -7.7755 -7.7755 -5.8113 -5.8113 -4.8056 -4.8056 -4.7239 -4.7239 3.4774 3.4774 4.2162 4.2162 4.2875 4.2875 5.6433 5.6433 5.8097 5.8097 6.3315 6.3315 7.3668 7.3668 7.4543 7.4543 8.8322 8.8322 9.6037 9.6037 9.6183 9.6183 9.6949 9.6949 10.1496 10.1496 13.1564 13.1564 17.4118 17.4118 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 0.9350 0.9350 0.8308 0.8308 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 2091 PWs) bands (ev): -23.3329 -23.3329 -8.8779 -8.8779 -7.5880 -7.5880 -7.5576 -7.5576 -5.9810 -5.9810 -4.9416 -4.9416 -4.8224 -4.8224 4.6774 4.6774 5.0623 5.0623 5.1014 5.1014 6.5626 6.5626 6.5849 6.5849 6.8987 6.8987 7.9201 7.9201 7.9436 7.9436 8.0424 8.0424 8.7594 8.7594 8.8645 8.8645 8.8974 8.8974 10.4093 10.4093 10.4121 10.4121 15.7066 15.7124 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 = 0.1429 0.1429 0.2857 ( 2098 PWs) bands (ev): -23.3213 -23.3213 -8.8208 -8.8208 -7.7280 -7.7280 -7.5165 -7.5165 -5.9276 -5.9276 -4.9207 -4.9207 -4.7299 -4.7299 4.2212 4.2212 4.9341 4.9341 5.1099 5.1099 5.9204 5.9204 6.0419 6.0419 6.7113 6.7113 7.6990 7.6990 7.7997 7.7997 7.9732 7.9732 8.8529 8.8529 9.2765 9.2765 9.3501 9.3501 10.3825 10.3825 11.3530 11.3530 16.3155 16.3155 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 = 0.1429 0.1429 0.4286 ( 2091 PWs) bands (ev): -23.3119 -23.3119 -8.7980 -8.7980 -7.8001 -7.8001 -7.4711 -7.4711 -5.9039 -5.9039 -4.9005 -4.9005 -4.6698 -4.6698 3.8291 3.8291 4.9726 4.9726 5.1495 5.1495 5.3573 5.3573 5.7199 5.7199 6.7378 6.7378 7.4897 7.4897 7.7235 7.7235 7.7903 7.7903 8.8651 8.8651 9.6347 9.6347 9.7344 9.7344 10.3337 10.3337 11.8762 11.8762 16.9381 16.9381 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 0.5954 0.5954 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 2102 PWs) bands (ev): -23.3103 -23.3103 -8.6727 -8.6727 -7.8087 -7.8087 -7.5567 -7.5567 -5.9112 -5.9112 -4.9234 -4.9234 -4.7234 -4.7234 4.0058 4.0058 4.6043 4.6043 5.0504 5.0504 5.3039 5.3039 5.9291 5.9291 6.1743 6.1743 7.6539 7.6539 7.8580 7.8580 8.3629 8.3629 9.2430 9.2430 9.3633 9.3633 9.4204 9.4204 10.7912 10.7912 11.9889 11.9889 16.7411 16.7413 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 = 0.1429 0.2857 0.4286 ( 2098 PWs) bands (ev): -23.3015 -23.3015 -8.5488 -8.5488 -7.8930 -7.8930 -7.5581 -7.5581 -5.9083 -5.9083 -4.9117 -4.9117 -4.7363 -4.7363 3.6935 3.6935 4.4959 4.4959 4.7822 4.7822 5.1964 5.1964 5.6320 5.6320 6.1352 6.1352 7.6499 7.6499 7.7729 7.7729 8.4561 8.4561 9.3190 9.3190 9.6046 9.6046 9.7118 9.7118 10.8286 10.8286 12.5424 12.5424 17.2728 17.2729 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 0.9311 0.9311 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 2097 PWs) bands (ev): -23.2931 -23.2931 -8.2423 -8.2423 -7.9711 -7.9711 -7.7378 -7.7378 -5.9015 -5.9015 -4.9087 -4.9087 -4.7980 -4.7980 3.4465 3.4465 4.2204 4.2204 4.4310 4.4310 5.3484 5.3484 5.5896 5.5896 5.7654 5.7654 7.7476 7.7476 7.8120 7.8120 8.8439 8.8439 9.6317 9.6317 9.6647 9.6647 9.7332 9.7332 10.9238 10.9238 13.1551 13.1551 17.2983 17.2984 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 0.6485 0.6485 0.1396 0.1396 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 2094 PWs) bands (ev): -23.2999 -23.2999 -8.5006 -8.5006 -7.7117 -7.7117 -7.6671 -7.6671 -5.9742 -5.9742 -5.0173 -5.0173 -4.7685 -4.7685 3.8463 3.8463 4.6171 4.6171 4.6317 4.6317 5.2359 5.2359 5.5008 5.5008 5.5154 5.5154 8.1052 8.1052 8.1238 8.1238 8.5189 8.5189 9.3727 9.3727 9.5019 9.5019 9.5426 9.5426 11.9589 11.9589 11.9636 11.9636 17.2734 17.2740 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 2104 PWs) bands (ev): -23.2916 -23.2916 -8.3226 -8.3226 -7.8356 -7.8356 -7.5805 -7.5805 -6.0291 -6.0291 -5.0490 -5.0490 -4.8545 -4.8545 3.5590 3.5590 4.4629 4.4629 4.6455 4.6455 4.8695 4.8695 5.2653 5.2653 5.5367 5.5367 8.1583 8.1583 8.3052 8.3052 8.5880 8.5880 9.5267 9.5267 9.6632 9.6632 9.7702 9.7702 11.9284 11.9284 12.6755 12.6755 17.2900 17.2901 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 0.9998 0.9998 0.1538 0.1538 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 2110 PWs) bands (ev): -23.2836 -23.2836 -8.0469 -8.0469 -7.8163 -7.8163 -7.6660 -7.6660 -6.1088 -6.1088 -5.1185 -5.1185 -4.9985 -4.9985 3.2972 3.2972 4.2280 4.2280 4.6139 4.6139 4.7508 4.7508 5.2424 5.2424 5.2767 5.2767 8.4031 8.4031 8.4499 8.4499 8.8782 8.8782 9.7397 9.7397 9.7760 9.7760 9.8385 9.8385 12.2405 12.2405 13.1500 13.1500 16.9294 16.9295 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 2110 PWs) bands (ev): -23.2760 -23.2760 -7.8188 -7.8188 -7.6744 -7.6744 -7.6556 -7.6556 -6.2883 -6.2883 -5.2618 -5.2618 -5.1978 -5.1978 3.0338 3.0338 4.2338 4.2338 4.2351 4.2351 4.9569 4.9569 5.0601 5.0601 5.0984 5.0984 8.8364 8.8364 8.8502 8.8502 8.9358 8.9358 9.8723 9.8723 9.8914 9.8914 9.9444 9.9444 13.1420 13.1420 13.1434 13.1434 16.5849 16.5863 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 9.6400 ev ! total energy = -228.89232633 Ry Harris-Foulkes estimate = -228.89232633 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.13728473 Ry hartree contribution = 40.25249776 Ry xc contribution = -71.41842440 Ry ewald contribution = -173.58848233 Ry smearing contrib. (-TS) = -0.00063264 Ry convergence has been achieved in 13 iterations Writing output data file SrFeO3.save init_run : 0.61s CPU 0.71s WALL ( 1 calls) electrons : 14.69s CPU 15.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.30s CPU 0.33s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.96s CPU 12.34s WALL ( 13 calls) sum_band : 2.08s CPU 2.12s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 0.60s CPU 0.60s WALL ( 14 calls) mix_rho : 0.02s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 540 calls) cegterg : 11.49s CPU 11.78s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.59s WALL ( 260 calls) addusdens : 0.35s CPU 0.35s WALL ( 13 calls) Called by *egterg: h_psi : 5.29s CPU 5.50s WALL ( 1181 calls) s_psi : 0.44s CPU 0.45s WALL ( 1181 calls) g_psi : 0.02s CPU 0.02s WALL ( 901 calls) cdiaghg : 4.92s CPU 5.10s WALL ( 1161 calls) cegterg:over : 0.38s CPU 0.33s WALL ( 901 calls) cegterg:upda : 0.28s CPU 0.24s WALL ( 901 calls) cegterg:last : 0.10s CPU 0.11s WALL ( 260 calls) cdiaghg:chol : 0.28s CPU 0.27s WALL ( 1161 calls) cdiaghg:inve : 0.14s CPU 0.15s WALL ( 1161 calls) cdiaghg:para : 0.26s CPU 0.30s WALL ( 2322 calls) Called by h_psi: h_psi:vloc : 4.26s CPU 4.43s WALL ( 1181 calls) h_psi:vnl : 1.01s CPU 1.05s WALL ( 1181 calls) add_vuspsi : 0.50s CPU 0.53s WALL ( 1181 calls) General routines calbec : 0.62s CPU 0.68s WALL ( 1441 calls) fft : 0.05s CPU 0.08s WALL ( 418 calls) ffts : 0.01s CPU 0.01s WALL ( 108 calls) fftw : 4.69s CPU 4.84s WALL ( 145672 calls) interpolate : 0.02s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 2.85s CPU 3.11s WALL ( 146198 calls) PWSCF : 17.88s CPU 20.06s WALL This run was terminated on: 18:10:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=