Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:51 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 76 47 13 3018 1453 215 Max 78 48 14 3021 1465 218 Sum 2749 1693 481 108671 52515 7809 bravais-lattice index = 14 lattice parameter (alat) = 10.3274 a.u. unit-cell volume = 1101.4556 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 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)= 10.327353 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 108671 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 52515 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 380, 48) NL pseudopotentials 0.38 Mb ( 190, 130) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3021) G-vector shells 0.00 Mb ( 574) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 380, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 130, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.93143, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 36.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 4.4 secs total energy = -239.20696888 Ry Harris-Foulkes estimate = -240.54789683 Ry estimated scf accuracy < 1.63550477 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 5.6 total cpu time spent up to now is 5.9 secs total energy = -237.62856519 Ry Harris-Foulkes estimate = -242.10647410 Ry estimated scf accuracy < 15.81818456 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 7.5 secs total energy = -240.18885917 Ry Harris-Foulkes estimate = -240.25921122 Ry estimated scf accuracy < 0.39579415 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.1 total cpu time spent up to now is 8.6 secs total energy = -240.18500637 Ry Harris-Foulkes estimate = -240.19639458 Ry estimated scf accuracy < 0.25295182 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.6 secs total energy = -240.09598145 Ry Harris-Foulkes estimate = -240.18579158 Ry estimated scf accuracy < 0.21923095 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 2.7 total cpu time spent up to now is 10.8 secs total energy = -240.11436657 Ry Harris-Foulkes estimate = -240.11721256 Ry estimated scf accuracy < 0.01872103 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 6.8 total cpu time spent up to now is 12.4 secs total energy = -240.11469386 Ry Harris-Foulkes estimate = -240.11601413 Ry estimated scf accuracy < 0.00884805 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 3.4 total cpu time spent up to now is 13.6 secs total energy = -240.11460645 Ry Harris-Foulkes estimate = -240.11552289 Ry estimated scf accuracy < 0.00191412 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 7.0 total cpu time spent up to now is 15.4 secs total energy = -240.11508358 Ry Harris-Foulkes estimate = -240.11534862 Ry estimated scf accuracy < 0.00049301 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 4.0 total cpu time spent up to now is 16.8 secs total energy = -240.11523572 Ry Harris-Foulkes estimate = -240.11527660 Ry estimated scf accuracy < 0.00021115 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 17.8 secs total energy = -240.11521941 Ry Harris-Foulkes estimate = -240.11524086 Ry estimated scf accuracy < 0.00009239 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -240.11524169 Ry Harris-Foulkes estimate = -240.11524107 Ry estimated scf accuracy < 0.00000181 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-09, avg # of iterations = 4.1 total cpu time spent up to now is 20.5 secs total energy = -240.11524152 Ry Harris-Foulkes estimate = -240.11524274 Ry estimated scf accuracy < 0.00001103 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.6 secs total energy = -240.11524059 Ry Harris-Foulkes estimate = -240.11524159 Ry estimated scf accuracy < 0.00000750 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-09, avg # of iterations = 3.9 total cpu time spent up to now is 22.9 secs total energy = -240.11524098 Ry Harris-Foulkes estimate = -240.11524103 Ry estimated scf accuracy < 0.00000147 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 1.2 total cpu time spent up to now is 24.0 secs total energy = -240.11524070 Ry Harris-Foulkes estimate = -240.11524099 Ry estimated scf accuracy < 0.00000124 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 2.8 total cpu time spent up to now is 25.2 secs total energy = -240.11524076 Ry Harris-Foulkes estimate = -240.11524076 Ry estimated scf accuracy < 0.00000027 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-10, avg # of iterations = 3.6 total cpu time spent up to now is 26.5 secs total energy = -240.11524081 Ry Harris-Foulkes estimate = -240.11524080 Ry estimated scf accuracy < 0.00000010 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 1.2 total cpu time spent up to now is 27.5 secs total energy = -240.11524083 Ry Harris-Foulkes estimate = -240.11524081 Ry estimated scf accuracy < 0.00000013 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 2.3 total cpu time spent up to now is 28.7 secs total energy = -240.11524093 Ry Harris-Foulkes estimate = -240.11524084 Ry estimated scf accuracy < 0.00000031 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 3.9 total cpu time spent up to now is 30.1 secs total energy = -240.11524069 Ry Harris-Foulkes estimate = -240.11524096 Ry estimated scf accuracy < 0.00000101 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 4.7 total cpu time spent up to now is 31.6 secs total energy = -240.11524076 Ry Harris-Foulkes estimate = -240.11524079 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-11, avg # of iterations = 4.8 total cpu time spent up to now is 33.1 secs total energy = -240.11524072 Ry Harris-Foulkes estimate = -240.11524082 Ry estimated scf accuracy < 0.00000023 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-11, avg # of iterations = 4.9 total cpu time spent up to now is 34.6 secs total energy = -240.11524078 Ry Harris-Foulkes estimate = -240.11524079 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-11, avg # of iterations = 1.0 total cpu time spent up to now is 35.7 secs total energy = -240.11524078 Ry Harris-Foulkes estimate = -240.11524078 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-11, avg # of iterations = 3.6 total cpu time spent up to now is 37.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -21.9139 -21.9139 -21.7859 -21.7859 -21.7859 -21.7859 -10.3195 -10.3195 -9.3479 -9.3479 -6.7818 -6.7818 -6.7818 -6.7818 -6.5310 -6.5310 -5.9529 -5.9529 -5.9529 -5.9529 -5.7946 -5.7946 -5.7830 -5.7830 -5.3165 -5.3165 -5.3165 -5.3165 1.2523 1.2523 1.7077 1.7077 1.7077 1.7077 5.4256 5.4256 5.4256 5.4256 5.4284 5.4284 5.8691 5.8691 7.4533 7.4533 7.4533 7.4533 8.8254 8.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 6583 PWs) bands (ev): -21.9030 -21.9030 -21.7962 -21.7962 -21.7857 -21.7857 -10.3234 -10.3234 -9.4100 -9.4100 -6.7721 -6.7721 -6.7186 -6.7186 -6.5267 -6.5267 -5.9540 -5.9540 -5.9395 -5.9395 -5.7972 -5.7972 -5.7371 -5.7371 -5.3380 -5.3380 -5.3054 -5.3054 1.1816 1.1816 1.5957 1.5957 1.6778 1.6778 5.0563 5.0563 5.3859 5.3859 5.3911 5.3911 6.3526 6.3526 7.7506 7.7506 7.7537 7.7537 8.9966 8.9967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 6564 PWs) bands (ev): -21.8779 -21.8779 -21.8202 -21.8202 -21.7854 -21.7854 -10.3297 -10.3297 -9.5029 -9.5029 -6.7565 -6.7565 -6.6085 -6.6085 -6.5369 -6.5369 -5.9758 -5.9758 -5.8975 -5.8975 -5.8399 -5.8399 -5.6390 -5.6390 -5.3731 -5.3731 -5.2662 -5.2662 1.0484 1.0484 1.4651 1.4651 1.6305 1.6305 4.5788 4.5788 5.3279 5.3279 5.3376 5.3376 7.2415 7.2415 8.2400 8.2400 8.4281 8.4281 9.4726 9.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 6573 PWs) bands (ev): -21.8928 -21.8928 -21.7999 -21.7999 -21.7913 -21.7913 -10.3256 -10.3256 -9.4713 -9.4713 -6.7485 -6.7485 -6.6895 -6.6895 -6.5224 -6.5224 -5.9538 -5.9538 -5.9317 -5.9317 -5.7900 -5.7900 -5.6848 -5.6848 -5.3397 -5.3397 -5.3073 -5.3073 1.1384 1.1384 1.5433 1.5433 1.6311 1.6311 4.9960 4.9960 5.0741 5.0741 5.3516 5.3516 6.7414 6.7414 8.0074 8.0074 8.0489 8.0489 9.2285 9.2285 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 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 0.2000 0.4000 ( 6582 PWs) bands (ev): -21.8693 -21.8693 -21.8202 -21.8202 -21.7931 -21.7931 -10.3292 -10.3292 -9.5632 -9.5632 -6.7359 -6.7359 -6.6302 -6.6302 -6.5124 -6.5124 -5.9658 -5.9658 -5.9203 -5.9203 -5.7824 -5.7824 -5.6030 -5.6030 -5.3606 -5.3606 -5.2640 -5.2640 1.0606 1.0606 1.4533 1.4533 1.5847 1.5847 4.5457 4.5457 4.9908 4.9908 5.2968 5.2968 7.5707 7.5707 8.4714 8.4714 8.6948 8.6948 9.6804 10.0369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 6570 PWs) bands (ev): -21.8481 -21.8481 -21.8224 -21.8224 -21.8105 -21.8105 -10.3283 -10.3283 -9.6540 -9.6540 -6.7224 -6.7224 -6.6505 -6.6505 -6.4766 -6.4766 -5.9834 -5.9834 -5.9037 -5.9037 -5.7176 -5.7176 -5.5909 -5.5909 -5.2935 -5.2935 -5.2448 -5.2448 1.0629 1.0629 1.4427 1.4427 1.5272 1.5272 4.4807 4.4807 4.5038 4.5038 5.2424 5.2424 8.3244 8.3244 8.9807 8.9807 9.2174 9.2174 9.7416 9.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 6589 PWs) bands (ev): -21.8836 -21.8836 -21.7997 -21.7997 -21.7997 -21.7997 -10.3260 -10.3260 -9.5317 -9.5317 -6.7375 -6.7375 -6.6761 -6.6761 -6.5075 -6.5075 -5.9914 -5.9914 -5.8953 -5.8953 -5.7679 -5.7679 -5.6265 -5.6265 -5.3232 -5.3232 -5.3225 -5.3225 1.1107 1.1107 1.5131 1.5131 1.6107 1.6107 4.9436 4.9436 5.0282 5.0282 5.0306 5.0306 7.0546 7.0546 8.2618 8.2618 8.2757 8.2757 9.5185 9.5185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 6566 PWs) bands (ev): -21.8620 -21.8620 -21.8201 -21.8201 -21.7994 -21.7994 -10.3267 -10.3267 -9.6227 -9.6227 -6.7356 -6.7356 -6.6609 -6.6609 -6.4709 -6.4709 -6.0322 -6.0322 -5.8555 -5.8555 -5.7485 -5.7485 -5.5376 -5.5376 -5.3520 -5.3520 -5.2628 -5.2628 1.0740 1.0740 1.4576 1.4576 1.5800 1.5800 4.5026 4.5026 4.9301 4.9301 4.9619 4.9619 7.7774 7.7774 8.6229 8.6229 8.9067 8.9067 9.8048 9.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 6561 PWs) bands (ev): -21.8440 -21.8440 -21.8222 -21.8222 -21.8136 -21.8136 -10.3228 -10.3228 -9.7126 -9.7126 -6.7434 -6.7434 -6.7007 -6.7007 -6.4138 -6.4138 -6.0912 -6.0912 -5.7962 -5.7962 -5.7075 -5.7075 -5.4779 -5.4779 -5.2900 -5.2900 -5.2443 -5.2443 1.0950 1.0950 1.4809 1.4809 1.5567 1.5567 4.4255 4.4255 4.4461 4.4461 4.8758 4.8758 8.2957 8.2957 8.9294 8.9294 9.0148 9.0148 9.3891 9.3891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 6566 PWs) bands (ev): -21.8341 -21.8341 -21.8218 -21.8218 -21.8218 -21.8218 -10.3138 -10.3138 -9.8016 -9.8016 -6.7763 -6.7763 -6.7620 -6.7620 -6.3415 -6.3415 -6.1784 -6.1784 -5.7104 -5.7104 -5.6856 -5.6856 -5.3120 -5.3120 -5.2758 -5.2758 -5.2311 -5.2311 1.1525 1.1525 1.5530 1.5530 1.5916 1.5916 4.3295 4.3295 4.3483 4.3483 4.3563 4.3563 8.3513 8.3513 8.7462 8.7462 8.7603 8.7603 8.7850 8.7850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6571 ev ! total energy = -240.11524078 Ry Harris-Foulkes estimate = -240.11524078 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -65.83121320 Ry hartree contribution = 48.52936166 Ry xc contribution = -74.43297321 Ry ewald contribution = -148.38041602 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file Rb3BrO.save init_run : 0.70s CPU 0.91s WALL ( 1 calls) electrons : 32.54s CPU 34.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.41s CPU 0.45s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 24.89s CPU 26.41s WALL ( 26 calls) sum_band : 5.65s CPU 5.73s WALL ( 26 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 27 calls) v_h : 0.01s CPU 0.01s WALL ( 27 calls) v_xc : 0.11s CPU 0.12s WALL ( 27 calls) newd : 1.74s CPU 1.77s WALL ( 27 calls) mix_rho : 0.11s CPU 0.12s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 530 calls) cegterg : 23.26s CPU 23.62s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.85s WALL ( 260 calls) addusdens : 1.24s CPU 1.26s WALL ( 26 calls) Called by *egterg: h_psi : 14.97s CPU 15.42s WALL ( 1191 calls) s_psi : 0.84s CPU 0.81s WALL ( 1191 calls) g_psi : 0.04s CPU 0.04s WALL ( 921 calls) cdiaghg : 5.58s CPU 5.32s WALL ( 1181 calls) cegterg:over : 0.62s CPU 0.63s WALL ( 921 calls) cegterg:upda : 0.59s CPU 0.68s WALL ( 921 calls) cegterg:last : 0.20s CPU 0.23s WALL ( 260 calls) cdiaghg:chol : 0.28s CPU 0.31s WALL ( 1181 calls) cdiaghg:inve : 0.17s CPU 0.18s WALL ( 1181 calls) cdiaghg:para : 0.25s CPU 0.29s WALL ( 2362 calls) Called by h_psi: h_psi:vloc : 13.06s CPU 13.53s WALL ( 1191 calls) h_psi:vnl : 1.83s CPU 1.82s WALL ( 1191 calls) add_vuspsi : 0.89s CPU 0.90s WALL ( 1191 calls) General routines calbec : 1.22s CPU 1.24s WALL ( 1451 calls) fft : 0.32s CPU 0.27s WALL ( 821 calls) ffts : 0.05s CPU 0.05s WALL ( 212 calls) fftw : 14.92s CPU 15.35s WALL ( 142372 calls) interpolate : 0.16s CPU 0.13s WALL ( 212 calls) Parallel routines fft_scatter : 5.33s CPU 5.71s WALL ( 143405 calls) PWSCF : 35.37s CPU 40.48s WALL This run was terminated on: 16: 3:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=