Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:10:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 47 27 8 1469 641 106 Max 48 28 9 1474 660 111 Sum 1701 989 293 52923 23439 3887 bravais-lattice index = 14 lattice parameter (alat) = 8.1298 a.u. unit-cell volume = 537.3262 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 8.129790 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: /users/gautes/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: /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. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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) Pb 14.00 207.20000 Pb( 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 = 0.0046296 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: 52923 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 23439 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 180, 50) NL pseudopotentials 0.15 Mb ( 90, 111) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1471) G-vector shells 0.00 Mb ( 346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 180, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 111, 2, 50) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 41.98193, renormalised to 42.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 4.6 secs total energy = -293.61444403 Ry Harris-Foulkes estimate = -295.27640614 Ry estimated scf accuracy < 2.09683694 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.6 total cpu time spent up to now is 6.5 secs total energy = -293.49530919 Ry Harris-Foulkes estimate = -295.87894322 Ry estimated scf accuracy < 5.94975878 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-03, avg # of iterations = 3.5 total cpu time spent up to now is 8.0 secs total energy = -294.74372633 Ry Harris-Foulkes estimate = -294.74228411 Ry estimated scf accuracy < 0.13917813 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 3.9 total cpu time spent up to now is 9.6 secs total energy = -294.74158451 Ry Harris-Foulkes estimate = -294.77215923 Ry estimated scf accuracy < 0.15348386 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.6 secs total energy = -294.75176149 Ry Harris-Foulkes estimate = -294.74806402 Ry estimated scf accuracy < 0.08093373 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.8 total cpu time spent up to now is 12.5 secs total energy = -294.93835309 Ry Harris-Foulkes estimate = -294.82379473 Ry estimated scf accuracy < 0.38880852 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.6 total cpu time spent up to now is 13.9 secs total energy = -295.05258159 Ry Harris-Foulkes estimate = -294.95232637 Ry estimated scf accuracy < 0.81316740 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.4 secs total energy = -295.20759866 Ry Harris-Foulkes estimate = -295.06719686 Ry estimated scf accuracy < 1.27285393 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.7 total cpu time spent up to now is 16.7 secs total energy = -294.64380271 Ry Harris-Foulkes estimate = -295.21735019 Ry estimated scf accuracy < 1.74919090 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 4.0 total cpu time spent up to now is 18.7 secs total energy = -294.67235894 Ry Harris-Foulkes estimate = -294.77112860 Ry estimated scf accuracy < 0.19081387 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.0 total cpu time spent up to now is 20.3 secs total energy = -294.71362771 Ry Harris-Foulkes estimate = -294.71640516 Ry estimated scf accuracy < 0.00467734 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 3.3 total cpu time spent up to now is 22.0 secs total energy = -294.71553233 Ry Harris-Foulkes estimate = -294.71623147 Ry estimated scf accuracy < 0.00187145 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 1.2 total cpu time spent up to now is 23.0 secs total energy = -294.71561395 Ry Harris-Foulkes estimate = -294.71565965 Ry estimated scf accuracy < 0.00033997 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-07, avg # of iterations = 3.3 total cpu time spent up to now is 24.6 secs total energy = -294.71572042 Ry Harris-Foulkes estimate = -294.71572927 Ry estimated scf accuracy < 0.00002625 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 3.4 total cpu time spent up to now is 26.0 secs total energy = -294.71572381 Ry Harris-Foulkes estimate = -294.71572512 Ry estimated scf accuracy < 0.00000430 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.0 total cpu time spent up to now is 27.7 secs total energy = -294.71572538 Ry Harris-Foulkes estimate = -294.71572599 Ry estimated scf accuracy < 0.00000263 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 28.8 secs total energy = -294.71572535 Ry Harris-Foulkes estimate = -294.71572550 Ry estimated scf accuracy < 0.00000067 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 30.2 secs total energy = -294.71572550 Ry Harris-Foulkes estimate = -294.71572550 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 3.6 total cpu time spent up to now is 31.7 secs total energy = -294.71572550 Ry Harris-Foulkes estimate = -294.71572550 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 1.1 total cpu time spent up to now is 32.8 secs total energy = -294.71572549 Ry Harris-Foulkes estimate = -294.71572550 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -15.5730 -15.5730 -8.6243 -8.6243 -8.6243 -8.6243 -7.4005 -7.4005 -7.4005 -7.4005 -6.0166 -6.0166 -5.9987 -5.9987 -5.9987 -5.9987 -5.8727 -5.8727 -2.9894 -2.9894 -1.5476 -1.5476 -1.5476 -1.5476 2.3843 2.3843 6.9776 6.9776 7.2730 7.2730 7.2730 7.2730 7.7466 7.7466 7.7466 7.7466 7.7623 7.7623 10.9786 10.9786 12.0176 12.0176 12.0176 12.0176 12.8902 12.8902 15.1192 15.1192 15.1192 15.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2910 PWs) bands (ev): -15.5242 -15.5242 -8.6260 -8.6260 -8.6208 -8.6208 -7.6775 -7.6775 -7.3955 -7.3955 -6.1379 -6.1379 -6.0210 -6.0210 -6.0092 -6.0092 -5.9984 -5.9984 -2.7360 -2.7360 -1.5128 -1.5128 -0.8028 -0.8028 2.2808 2.2808 6.9843 6.9843 7.2036 7.2036 7.4768 7.4768 7.6844 7.6844 7.6922 7.6922 7.7038 7.7038 10.3929 10.3929 11.5280 11.5280 11.9560 11.9560 12.4427 12.4427 14.2543 14.2543 14.7857 14.7858 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 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2910 PWs) bands (ev): -15.4213 -15.4213 -8.6437 -8.6437 -8.6138 -8.6138 -8.2517 -8.2517 -7.3851 -7.3851 -6.3146 -6.3146 -6.0364 -6.0364 -6.0242 -6.0242 -6.0063 -6.0063 -2.5472 -2.5472 -1.4415 -1.4415 0.8822 0.8822 2.2532 2.2532 6.8019 6.8019 6.9595 6.9595 7.5932 7.5932 7.6756 7.6756 7.7056 7.7056 7.7359 7.7359 8.7380 8.7380 11.2798 11.2798 11.3881 11.3881 11.8836 11.8836 13.3848 13.3848 14.3695 14.3695 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 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2906 PWs) bands (ev): -15.3669 -15.3669 -8.6994 -8.6994 -8.6103 -8.6103 -8.4778 -8.4778 -7.3797 -7.3797 -6.3413 -6.3413 -6.0474 -6.0474 -6.0285 -6.0285 -6.0105 -6.0105 -2.4918 -2.4918 -1.4049 -1.4049 1.4817 1.4817 2.9300 2.9300 6.5584 6.5584 6.6833 6.6833 6.8173 6.8173 7.5430 7.5430 7.7130 7.7130 7.7382 7.7382 8.9652 8.9652 10.5506 10.5506 11.3220 11.3220 11.8664 11.8664 13.0888 13.0888 14.1919 14.1919 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 0.8014 0.8014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2911 PWs) bands (ev): -15.4750 -15.4750 -8.6273 -8.6273 -8.6176 -8.6176 -7.7510 -7.7510 -7.5638 -7.5638 -6.4137 -6.4137 -6.0278 -6.0278 -6.0137 -6.0137 -6.0008 -6.0008 -2.4353 -2.4353 -1.0485 -1.0485 -0.5544 -0.5544 2.1951 2.1951 6.9733 6.9733 7.1912 7.1912 7.2016 7.2016 7.5837 7.5837 7.8573 7.8573 7.8713 7.8713 10.1339 10.1339 10.9211 10.9211 11.7124 11.7124 12.1512 12.1512 13.8925 13.8925 14.4226 14.4226 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 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2916 PWs) bands (ev): -15.3712 -15.3712 -8.6383 -8.6383 -8.6129 -8.6129 -8.2537 -8.2537 -7.6166 -7.6166 -6.6076 -6.6076 -6.0362 -6.0362 -6.0206 -6.0206 -5.9996 -5.9996 -2.2320 -2.2320 -0.8193 -0.8193 0.9539 0.9539 2.1715 2.1715 6.6942 6.6942 6.9686 6.9686 7.2501 7.2501 7.5371 7.5371 7.8742 7.8742 7.9065 7.9065 8.7204 8.7204 10.5730 10.5730 11.3949 11.3949 11.6247 11.6247 13.2407 13.2407 14.0747 14.0747 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 0.4371 0.4371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2922 PWs) bands (ev): -15.3162 -15.3162 -8.6806 -8.6806 -8.6107 -8.6107 -8.4891 -8.4891 -7.6154 -7.6154 -6.6394 -6.6394 -6.0388 -6.0388 -6.0244 -6.0244 -6.0000 -6.0000 -2.1772 -2.1772 -0.7718 -0.7718 1.5308 1.5308 2.8395 2.8395 6.5440 6.5440 6.5697 6.5697 6.8488 6.8488 7.4027 7.4027 7.5741 7.5741 7.8947 7.8947 8.7070 8.7070 10.5591 10.5591 10.9609 10.9609 11.6008 11.6008 12.9763 12.9763 13.9354 13.9354 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 0.6838 0.6838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2918 PWs) bands (ev): -15.2653 -15.2653 -8.6307 -8.6307 -8.6113 -8.6113 -8.3229 -8.3229 -8.1250 -8.1250 -6.8133 -6.8133 -6.0355 -6.0355 -6.0213 -6.0213 -5.9740 -5.9740 -2.0445 -2.0445 0.6043 0.6043 1.3497 1.3497 2.0673 2.0673 6.6015 6.6015 6.7568 6.7568 7.0940 7.0940 7.2829 7.2829 7.8799 7.8799 7.9240 7.9240 8.4000 8.4000 9.0546 9.0546 11.4061 11.4061 11.5061 11.5061 13.0644 13.0644 13.6323 13.6323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2914 PWs) bands (ev): -15.2091 -15.2091 -8.6382 -8.6382 -8.6115 -8.6115 -8.5249 -8.5249 -8.1947 -8.1947 -6.8520 -6.8520 -6.0352 -6.0352 -6.0222 -6.0222 -5.9601 -5.9601 -1.9981 -1.9981 0.9265 0.9265 1.6762 1.6762 2.6695 2.6695 6.3069 6.3069 6.6469 6.6469 6.9909 6.9909 7.0632 7.0632 7.2846 7.2846 7.9008 7.9008 8.4769 8.4769 8.6624 8.6624 11.4118 11.4118 11.4610 11.4610 12.9985 12.9985 13.4868 13.4868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2968 PWs) bands (ev): -15.1523 -15.1523 -8.6127 -8.6127 -8.6085 -8.6085 -8.5933 -8.5933 -8.4364 -8.4364 -6.8945 -6.8945 -6.0350 -6.0350 -6.0220 -6.0220 -5.9381 -5.9381 -1.9557 -1.9557 1.7390 1.7390 1.8602 1.8602 2.9115 2.9115 5.7344 5.7344 7.0715 7.0715 7.1039 7.1039 7.1432 7.1432 7.1502 7.1502 7.2698 7.2698 7.5225 7.5225 8.6142 8.6142 11.4189 11.4189 11.4749 11.4749 13.1515 13.1515 13.3122 13.3122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2905 PWs) bands (ev): -15.4253 -15.4253 -8.6334 -8.6334 -8.6121 -8.6121 -7.7945 -7.7945 -7.6829 -7.6829 -6.7586 -6.7586 -6.0279 -6.0279 -6.0222 -6.0222 -5.9964 -5.9964 -1.9535 -1.9535 -0.6718 -0.6718 -0.4142 -0.4142 2.1379 2.1379 6.6549 6.6549 6.8089 6.8089 7.6711 7.6711 7.7433 7.7433 7.7484 7.7484 7.9489 7.9489 9.9421 9.9421 10.7189 10.7189 10.9833 10.9833 11.9041 11.9041 13.6702 13.6702 14.2834 14.2834 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 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2919 PWs) bands (ev): -15.3203 -15.3203 -8.6475 -8.6475 -8.6081 -8.6081 -8.2530 -8.2530 -7.7182 -7.7182 -7.0070 -7.0070 -6.0315 -6.0315 -6.0208 -6.0208 -5.9955 -5.9955 -1.6232 -1.6232 -0.4957 -0.4957 1.0234 1.0234 2.1420 2.1420 6.2320 6.2320 6.6915 6.6915 7.4248 7.4248 7.7615 7.7615 7.8399 7.8399 8.0327 8.0327 8.6443 8.6443 10.2964 10.2964 10.8197 10.8197 11.4274 11.4274 13.1738 13.1738 14.0740 14.0740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2922 PWs) bands (ev): -15.2646 -15.2646 -8.6837 -8.6837 -8.6079 -8.6079 -8.4907 -8.4907 -7.7162 -7.7162 -7.0428 -7.0428 -6.0313 -6.0313 -6.0189 -6.0189 -5.9975 -5.9975 -1.5511 -1.5511 -0.4561 -0.4561 1.5997 1.5997 2.8104 2.8104 6.0354 6.0354 6.5327 6.5327 6.7822 6.7822 7.3266 7.3266 7.8825 7.8825 8.0465 8.0465 8.4323 8.4323 10.2660 10.2660 10.8343 10.8343 11.2632 11.2632 12.8724 12.8724 13.9958 13.9958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2927 PWs) bands (ev): -15.2125 -15.2125 -8.6622 -8.6622 -8.6106 -8.6106 -8.3236 -8.3236 -8.1003 -8.1003 -7.2978 -7.2978 -6.0263 -6.0263 -6.0139 -6.0139 -5.9822 -5.9822 -1.2083 -1.2083 0.7226 0.7226 1.4119 1.4119 2.1199 2.1199 5.9498 5.9498 6.1938 6.1938 7.4059 7.4059 7.4388 7.4388 7.8221 7.8221 8.1482 8.1482 8.4287 8.4287 8.9453 8.9453 10.5817 10.5817 11.4466 11.4466 13.1785 13.1785 13.8985 13.8985 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 0.2904 0.2904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2908 PWs) bands (ev): -15.1553 -15.1553 -8.6858 -8.6858 -8.6221 -8.6221 -8.5013 -8.5013 -8.1663 -8.1663 -7.3331 -7.3331 -6.0240 -6.0240 -6.0105 -6.0105 -5.9743 -5.9743 -1.1363 -1.1363 1.0186 1.0186 1.7964 1.7964 2.7226 2.7226 5.8443 5.8443 6.1449 6.1449 6.4229 6.4229 7.1690 7.1690 7.8007 7.8007 8.0273 8.0273 8.4651 8.4651 8.6408 8.6408 10.5691 10.5691 11.5936 11.5936 13.0965 13.0965 13.8361 13.8361 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 0.5083 0.5083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2936 PWs) bands (ev): -15.0972 -15.0972 -8.6768 -8.6768 -8.6762 -8.6762 -8.5464 -8.5464 -8.3598 -8.3598 -7.3679 -7.3679 -6.0206 -6.0206 -6.0091 -6.0091 -5.9588 -5.9588 -1.0689 -1.0689 1.9082 1.9082 1.9456 1.9456 2.9718 2.9718 5.7376 5.7376 6.0356 6.0356 6.1139 6.1139 6.6838 6.6838 7.4332 7.4332 8.0084 8.0084 8.0337 8.0337 8.6109 8.6109 10.5279 10.5279 11.7527 11.7527 13.4008 13.4008 13.6209 13.6209 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 0.9552 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2947 PWs) bands (ev): -15.1006 -15.1006 -8.7031 -8.7031 -8.6410 -8.6410 -8.3818 -8.3818 -8.1003 -8.1003 -7.9248 -7.9248 -6.0039 -6.0039 -6.0039 -6.0039 -5.9789 -5.9789 0.0013 0.0013 1.3939 1.3939 1.6358 1.6358 2.2490 2.2490 5.4185 5.4185 5.5909 5.5909 6.7267 6.7267 7.3650 7.3650 7.6068 7.6068 8.3710 8.3710 8.4625 8.4625 8.6179 8.6179 9.4270 9.4270 11.7310 11.7310 13.4947 13.4947 14.1151 14.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2944 PWs) bands (ev): -15.0410 -15.0410 -8.7364 -8.7364 -8.6772 -8.6772 -8.5074 -8.5074 -8.1626 -8.1626 -7.9830 -7.9830 -6.0011 -6.0011 -5.9894 -5.9894 -5.9760 -5.9760 0.2593 0.2593 1.5928 1.5928 2.1116 2.1116 2.8288 2.8288 5.2133 5.2133 5.5116 5.5116 6.2408 6.2408 6.2838 6.2838 7.5200 7.5200 8.4577 8.4577 8.4762 8.4762 8.5338 8.5338 9.2353 9.2353 12.0319 12.0319 13.5996 13.5996 14.1713 14.1713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2944 PWs) bands (ev): -14.9799 -14.9799 -8.7566 -8.7566 -8.7383 -8.7383 -8.5813 -8.5813 -8.2631 -8.2631 -8.0451 -8.0451 -5.9916 -5.9916 -5.9832 -5.9832 -5.9674 -5.9674 0.5967 0.5967 2.3531 2.3531 2.3539 2.3539 3.1211 3.1211 5.1642 5.1642 5.3277 5.3277 5.5910 5.5910 5.7440 5.7440 6.8385 6.8385 8.4767 8.4767 8.5014 8.5014 8.6046 8.6046 8.9658 8.9658 12.3080 12.3080 14.0220 14.0220 14.1563 14.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -14.9172 -14.9172 -8.7866 -8.7866 -8.7866 -8.7866 -8.6814 -8.6814 -8.2246 -8.2246 -8.2246 -8.2246 -5.9770 -5.9770 -5.9770 -5.9770 -5.9607 -5.9607 1.2647 1.2647 2.6926 2.6926 3.2212 3.2212 3.2212 3.2212 4.7614 4.7614 5.0275 5.0275 5.0275 5.0275 5.7473 5.7473 5.7473 5.7473 8.4751 8.4751 8.5912 8.5912 8.6068 8.6068 8.6068 8.6068 12.6012 12.6012 14.4006 14.4006 14.4006 14.4006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5696 ev ! total energy = -294.71572549 Ry Harris-Foulkes estimate = -294.71572549 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -49.85031186 Ry hartree contribution = 54.88051291 Ry xc contribution = -75.29170528 Ry ewald contribution = -224.45368774 Ry smearing contrib. (-TS) = -0.00053352 Ry convergence has been achieved in 21 iterations Writing output data file BaPbO3.save init_run : 0.60s CPU 0.70s WALL ( 1 calls) electrons : 30.32s CPU 31.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.36s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.58s CPU 25.17s WALL ( 21 calls) sum_band : 4.48s CPU 4.56s WALL ( 21 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 22 calls) v_h : 0.02s CPU 0.01s WALL ( 22 calls) v_xc : 0.06s CPU 0.07s WALL ( 22 calls) newd : 1.14s CPU 1.17s WALL ( 22 calls) mix_rho : 0.05s CPU 0.05s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 860 calls) cegterg : 23.55s CPU 24.03s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.01s WALL ( 420 calls) addusdens : 0.78s CPU 0.77s WALL ( 21 calls) Called by *egterg: h_psi : 12.42s CPU 12.78s WALL ( 1697 calls) s_psi : 0.84s CPU 0.94s WALL ( 1697 calls) g_psi : 0.03s CPU 0.04s WALL ( 1257 calls) cdiaghg : 8.22s CPU 8.28s WALL ( 1677 calls) cegterg:over : 0.81s CPU 0.75s WALL ( 1257 calls) cegterg:upda : 0.55s CPU 0.56s WALL ( 1257 calls) cegterg:last : 0.20s CPU 0.23s WALL ( 420 calls) cdiaghg:chol : 0.51s CPU 0.46s WALL ( 1677 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 1677 calls) cdiaghg:para : 0.42s CPU 0.46s WALL ( 3354 calls) Called by h_psi: h_psi:vloc : 10.46s CPU 10.73s WALL ( 1697 calls) h_psi:vnl : 1.92s CPU 2.01s WALL ( 1697 calls) add_vuspsi : 1.03s CPU 1.02s WALL ( 1697 calls) General routines calbec : 1.22s CPU 1.30s WALL ( 2117 calls) fft : 0.15s CPU 0.14s WALL ( 666 calls) ffts : 0.01s CPU 0.02s WALL ( 172 calls) fftw : 11.74s CPU 11.92s WALL ( 258220 calls) interpolate : 0.05s CPU 0.06s WALL ( 172 calls) Parallel routines fft_scatter : 6.52s CPU 6.39s WALL ( 259058 calls) PWSCF : 33.84s CPU 35.46s WALL This run was terminated on: 14:11:10 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=