Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:58:11 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 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 40 39 11 1158 1123 177 Max 41 40 12 1163 1142 180 Sum 1457 1433 421 41755 40747 6451 bravais-lattice index = 14 lattice parameter (alat) = 7.5022 a.u. unit-cell volume = 422.2484 (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 = 80.0000 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)= 7.502212 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 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: 41755 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 40747 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 304, 48) NL pseudopotentials 0.26 Mb ( 152, 111) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1160) G-vector shells 0.00 Mb ( 295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 304, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 111, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.87102, renormalised to 40.00000 Starting wfc are 34 randomized atomic wfcs + 14 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 32.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 6.5 secs total energy = -275.04724134 Ry Harris-Foulkes estimate = -276.53982044 Ry estimated scf accuracy < 1.87459631 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 6.2 total cpu time spent up to now is 10.1 secs total energy = -272.13891228 Ry Harris-Foulkes estimate = -278.52824488 Ry estimated scf accuracy < 26.31548378 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 5.0 total cpu time spent up to now is 13.1 secs total energy = -276.13345185 Ry Harris-Foulkes estimate = -276.27064316 Ry estimated scf accuracy < 0.51511227 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.8 total cpu time spent up to now is 15.0 secs total energy = -276.05382033 Ry Harris-Foulkes estimate = -276.15924109 Ry estimated scf accuracy < 0.28816132 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 4.7 total cpu time spent up to now is 17.3 secs total energy = -276.08681726 Ry Harris-Foulkes estimate = -276.09990006 Ry estimated scf accuracy < 0.05318654 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 5.1 total cpu time spent up to now is 19.7 secs total energy = -276.09680662 Ry Harris-Foulkes estimate = -276.09797947 Ry estimated scf accuracy < 0.00552681 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 4.8 total cpu time spent up to now is 22.2 secs total energy = -276.09862206 Ry Harris-Foulkes estimate = -276.09902045 Ry estimated scf accuracy < 0.00092718 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 4.3 total cpu time spent up to now is 24.6 secs total energy = -276.09877650 Ry Harris-Foulkes estimate = -276.09883710 Ry estimated scf accuracy < 0.00017594 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 3.1 total cpu time spent up to now is 26.6 secs total energy = -276.09880304 Ry Harris-Foulkes estimate = -276.09880670 Ry estimated scf accuracy < 0.00001644 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-08, avg # of iterations = 4.3 total cpu time spent up to now is 29.0 secs total energy = -276.09880840 Ry Harris-Foulkes estimate = -276.09880913 Ry estimated scf accuracy < 0.00000363 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 3.2 total cpu time spent up to now is 31.0 secs total energy = -276.09880836 Ry Harris-Foulkes estimate = -276.09880883 Ry estimated scf accuracy < 0.00000218 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-09, avg # of iterations = 3.2 total cpu time spent up to now is 33.0 secs total energy = -276.09880843 Ry Harris-Foulkes estimate = -276.09880863 Ry estimated scf accuracy < 0.00000065 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 4.2 total cpu time spent up to now is 35.2 secs total energy = -276.09880855 Ry Harris-Foulkes estimate = -276.09880857 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 3.9 total cpu time spent up to now is 37.4 secs total energy = -276.09880856 Ry Harris-Foulkes estimate = -276.09880857 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-11, avg # of iterations = 3.6 total cpu time spent up to now is 39.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5137 PWs) bands (ev): -45.6759 -45.6759 -22.3502 -22.3502 -21.6958 -21.6958 -21.6958 -21.6958 -13.8824 -13.8824 -6.1446 -6.1446 -5.4822 -5.4822 -5.4822 -5.4822 -0.4212 -0.4212 1.4743 1.4743 1.4743 1.4743 8.3404 8.3404 8.5841 8.5841 8.5841 8.5841 9.6318 9.6318 9.6318 9.6318 9.6475 9.6475 10.5796 10.5796 10.7237 10.7237 10.7237 10.7237 12.6382 12.6382 12.6382 12.6382 12.6689 12.6689 14.9801 14.9801 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 0.1667 ( 5117 PWs) bands (ev): -45.6756 -45.6756 -22.3545 -22.3545 -21.7060 -21.7060 -21.6952 -21.6952 -13.8485 -13.8485 -6.1762 -6.1762 -5.4730 -5.4730 -5.4463 -5.4463 -0.3588 -0.3588 1.5254 1.5254 1.5716 1.5716 8.0223 8.0223 8.3689 8.3689 8.4824 8.4824 9.3375 9.3375 9.3643 9.3643 9.3996 9.3996 10.0292 10.0292 10.4503 10.4503 10.5273 10.5273 12.6872 12.6872 13.1791 13.1791 13.2007 13.2007 14.9831 14.9831 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 0.3333 ( 5106 PWs) bands (ev): -45.6750 -45.6750 -22.3635 -22.3635 -21.7257 -21.7257 -21.6940 -21.6940 -13.7790 -13.7790 -6.3320 -6.3320 -5.4544 -5.4544 -5.2578 -5.2578 -0.2404 -0.2404 1.6327 1.6327 1.7714 1.7714 7.1542 7.1542 8.1141 8.1141 8.1656 8.1656 8.9655 8.9655 8.9890 8.9890 9.0712 9.0712 9.1678 9.1678 10.1757 10.1757 10.2279 10.2279 12.7684 12.7684 14.0597 14.0597 14.0834 14.0834 14.9872 14.9872 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 0.0000-0.5000 ( 5078 PWs) bands (ev): -45.6747 -45.6747 -22.3682 -22.3682 -21.7353 -21.7353 -21.6934 -21.6934 -13.7434 -13.7434 -6.4310 -6.4310 -5.4451 -5.4451 -5.1301 -5.1301 -0.1838 -0.1838 1.6894 1.6894 1.8742 1.8742 6.7252 6.7252 7.9618 7.9618 7.9738 7.9738 8.8078 8.8078 8.8212 8.8212 8.8626 8.8626 8.9987 8.9987 10.0641 10.0641 10.0998 10.0998 12.8105 12.8105 14.4577 14.4577 14.4826 14.4826 14.9892 14.9892 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 0.1667 0.1667 ( 5093 PWs) bands (ev): -45.6753 -45.6753 -22.3586 -22.3586 -21.7108 -21.7108 -21.6999 -21.6999 -13.8176 -13.8176 -6.1575 -6.1575 -5.4637 -5.4637 -5.4386 -5.4386 -0.3235 -0.3235 1.5153 1.5153 1.6742 1.6742 7.7787 7.7787 8.1570 8.1570 8.3800 8.3800 8.7746 8.7746 9.0808 9.0808 9.6588 9.6588 9.6750 9.6750 10.2309 10.2309 10.3615 10.3615 13.1512 13.1512 13.2741 13.2741 13.4665 13.4665 15.3235 15.3235 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 0.1667 0.3333 ( 5087 PWs) bands (ev): -45.6747 -45.6747 -22.3674 -22.3674 -21.7286 -21.7286 -21.7005 -21.7005 -13.7545 -13.7545 -6.2271 -6.2271 -5.4347 -5.4347 -5.3069 -5.3069 -0.2499 -0.2499 1.5952 1.5952 1.7700 1.7700 7.0711 7.0711 7.8627 7.8627 8.1179 8.1179 8.1656 8.1656 8.7599 8.7599 9.2179 9.2179 9.6631 9.6631 9.8988 9.8988 10.1366 10.1366 13.2610 13.2610 14.0806 14.0806 14.1437 14.1437 15.4258 15.4258 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 0.1667-0.5000 ( 5090 PWs) bands (ev): -45.6744 -45.6744 -22.3720 -22.3720 -21.7379 -21.7379 -21.7000 -21.7000 -13.7222 -13.7222 -6.2968 -6.2968 -5.4192 -5.4192 -5.1966 -5.1966 -0.2116 -0.2116 1.6651 1.6651 1.7834 1.7834 6.6760 6.6760 7.7689 7.7689 7.8485 7.8485 7.9788 7.9788 8.6885 8.6885 9.1067 9.1067 9.7183 9.7183 9.7612 9.7612 9.9097 9.9097 13.2921 13.2921 14.4697 14.4697 14.5161 14.5161 15.4350 15.4350 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 0.3333 0.3333 ( 5125 PWs) bands (ev): -45.6741 -45.6741 -22.3756 -22.3756 -21.7399 -21.7399 -21.7074 -21.7074 -13.7045 -13.7045 -6.0489 -6.0489 -5.4221 -5.4221 -5.3343 -5.3343 -0.2644 -0.2644 1.5392 1.5392 1.7605 1.7605 6.8379 6.8379 7.2910 7.2910 7.3179 7.3179 8.1306 8.1306 8.3191 8.3191 9.3692 9.3692 9.4588 9.4588 9.8401 9.8401 10.4577 10.4577 14.0491 14.0491 14.1454 14.1454 14.4781 14.4781 15.7411 15.7411 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 0.3333-0.5000 ( 5134 PWs) bands (ev): -45.6738 -45.6738 -22.3799 -22.3799 -21.7474 -21.7474 -21.7087 -21.7087 -13.6791 -13.6791 -5.9969 -5.9969 -5.3883 -5.3883 -5.3312 -5.3312 -0.2693 -0.2693 1.5055 1.5055 1.7693 1.7693 6.5712 6.5712 6.9537 6.9537 7.1637 7.1637 8.0047 8.0047 8.2367 8.2367 9.2748 9.2748 9.6433 9.6433 9.7912 9.7912 10.5284 10.5284 14.1073 14.1073 14.4798 14.4798 14.7355 14.7355 15.7964 15.7964 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 = 0.0000-0.5000-0.5000 ( 5112 PWs) bands (ev): -45.6736 -45.6736 -22.3840 -22.3840 -21.7540 -21.7540 -21.7109 -21.7109 -13.6571 -13.6571 -5.8136 -5.8136 -5.4103 -5.4103 -5.3893 -5.3893 -0.2981 -0.2981 1.4194 1.4194 1.7950 1.7950 6.4175 6.4175 6.6515 6.6515 6.8565 6.8565 8.0203 8.0203 8.0222 8.0222 9.0763 9.0763 9.8612 9.8612 10.0145 10.0145 10.6997 10.6997 14.4744 14.4744 14.4933 14.4933 14.9186 14.9186 15.8620 15.8620 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 = 0.1667 0.1667 0.1667 ( 5088 PWs) bands (ev): -45.6750 -45.6750 -22.3627 -22.3627 -21.7105 -21.7105 -21.7097 -21.7097 -13.7892 -13.7892 -6.1086 -6.1086 -5.4511 -5.4511 -5.4390 -5.4390 -0.3235 -0.3235 1.4450 1.4450 1.7769 1.7769 7.5263 7.5263 8.0860 8.0860 8.1545 8.1545 8.7038 8.7038 8.7485 8.7485 9.1835 9.1835 9.8985 9.8985 10.1355 10.1355 10.2383 10.2383 13.4752 13.4752 13.5242 13.5242 13.5445 13.5445 16.0813 16.0839 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 = 0.1667 0.1667 0.3333 ( 5105 PWs) bands (ev): -45.6744 -45.6744 -22.3712 -22.3712 -21.7298 -21.7298 -21.7087 -21.7087 -13.7313 -13.7313 -6.1156 -6.1156 -5.4081 -5.4081 -5.3372 -5.3372 -0.3077 -0.3077 1.4423 1.4423 1.8052 1.8052 6.9905 6.9905 7.6525 7.6525 7.9961 7.9961 8.1947 8.1947 8.4620 8.4620 9.0022 9.0022 9.8572 9.8572 9.9176 9.9176 10.0628 10.0628 13.5985 13.5985 14.1699 14.1699 14.2047 14.2047 16.0692 16.0692 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 = 0.1667 0.1667-0.5000 ( 5108 PWs) bands (ev): -45.6741 -45.6741 -22.3757 -22.3757 -21.7394 -21.7394 -21.7080 -21.7080 -13.7017 -13.7017 -6.1612 -6.1612 -5.3887 -5.3887 -5.2331 -5.2331 -0.2935 -0.2935 1.4969 1.4969 1.7446 1.7446 6.6435 6.6435 7.5671 7.5671 7.8337 7.8337 7.9410 7.9410 8.3888 8.3888 9.1421 9.1421 9.7350 9.7350 9.8233 9.8233 9.8918 9.8918 13.6382 13.6382 14.5337 14.5337 14.5599 14.5599 16.0549 16.0549 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 = 0.1667 0.3333 0.3333 ( 5103 PWs) bands (ev): -45.6738 -45.6738 -22.3792 -22.3792 -21.7391 -21.7391 -21.7177 -21.7177 -13.6840 -13.6840 -5.9199 -5.9199 -5.3863 -5.3863 -5.3289 -5.3289 -0.3978 -0.3978 1.2929 1.2929 1.6886 1.6886 6.8222 6.8222 7.2838 7.2838 7.4335 7.4335 8.1031 8.1031 8.3298 8.3298 8.6833 8.6833 9.7666 9.7666 10.0401 10.0401 10.4095 10.4095 14.2376 14.2376 14.2974 14.2974 14.5436 14.5436 16.5515 16.5515 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 = 0.1667 0.3333-0.5000 ( 5100 PWs) bands (ev): -45.6736 -45.6736 -22.3834 -22.3834 -21.7469 -21.7469 -21.7187 -21.7187 -13.6599 -13.6599 -5.8583 -5.8583 -5.3467 -5.3467 -5.3113 -5.3113 -0.4319 -0.4319 1.2705 1.2705 1.5671 1.5671 6.5699 6.5699 7.1743 7.1743 7.2341 7.2341 8.0037 8.0037 8.2955 8.2955 8.6659 8.6659 9.8715 9.8715 9.9564 9.9564 10.5152 10.5152 14.3053 14.3053 14.6098 14.6098 14.7957 14.7957 16.5929 16.5929 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 = 0.1667-0.5000-0.5000 ( 5116 PWs) bands (ev): -45.6733 -45.6733 -22.3875 -22.3875 -21.7532 -21.7532 -21.7212 -21.7212 -13.6386 -13.6386 -5.6706 -5.6706 -5.3602 -5.3602 -5.3477 -5.3477 -0.4896 -0.4896 1.2022 1.2022 1.4382 1.4382 6.4228 6.4228 6.8608 6.8608 7.1454 7.1454 8.1295 8.1295 8.2356 8.2356 8.3621 8.3621 10.0303 10.0303 10.1140 10.1140 10.7188 10.7188 14.6344 14.6344 14.6464 14.6464 14.9830 14.9830 16.6448 16.6448 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 = 0.3333 0.3333 0.3333 ( 5082 PWs) bands (ev): -45.6733 -45.6733 -22.3869 -22.3869 -21.7378 -21.7378 -21.7373 -21.7373 -13.6422 -13.6422 -5.6647 -5.6647 -5.3201 -5.3201 -5.2977 -5.2977 -0.6270 -0.6270 0.9897 0.9897 1.3573 1.3573 6.7925 6.7925 7.2738 7.2738 7.2816 7.2816 7.7523 7.7523 8.2595 8.2595 8.4673 8.4673 10.2155 10.2155 10.2541 10.2541 10.4664 10.4664 14.6641 14.6641 14.6692 14.6692 14.6847 14.6847 17.8444 17.8444 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 = 0.3333 0.3333-0.5000 ( 5068 PWs) bands (ev): -45.6730 -45.6730 -22.3909 -22.3909 -21.7472 -21.7472 -21.7368 -21.7368 -13.6209 -13.6209 -5.5556 -5.5556 -5.2804 -5.2804 -5.2629 -5.2629 -0.7251 -0.7251 0.9072 0.9072 1.1282 1.1282 6.5319 6.5319 7.1515 7.1515 7.2779 7.2779 7.7191 7.7191 8.2969 8.2969 8.5255 8.5255 10.2313 10.2313 10.4247 10.4247 10.5699 10.5699 14.7375 14.7375 14.9110 14.9110 14.9263 14.9263 17.7575 17.7575 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 = 0.3333-0.5000-0.5000 ( 5092 PWs) bands (ev): -45.6727 -45.6727 -22.3948 -22.3948 -21.7517 -21.7517 -21.7412 -21.7412 -13.6012 -13.6012 -5.3682 -5.3682 -5.2595 -5.2595 -5.2533 -5.2533 -0.8569 -0.8569 0.8014 0.8014 0.8605 0.8605 6.3815 6.3815 6.8696 6.8696 7.2474 7.2474 7.9039 7.9039 8.3490 8.3490 8.5116 8.5116 10.4888 10.4888 10.4918 10.4918 10.7577 10.7577 14.9792 14.9792 14.9844 14.9844 15.1158 15.1158 17.6635 17.6635 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 =-0.5000-0.5000-0.5000 ( 5040 PWs) bands (ev): -45.6724 -45.6724 -22.3987 -22.3987 -21.7509 -21.7509 -21.7509 -21.7509 -13.5823 -13.5823 -5.2245 -5.2245 -5.1959 -5.1959 -5.1959 -5.1959 -1.0344 -1.0344 0.6136 0.6136 0.6136 0.6136 6.2491 6.2491 6.8740 6.8740 6.8740 6.8740 8.0812 8.0812 8.5823 8.5823 8.5823 8.5823 10.7649 10.7649 10.7832 10.7832 10.7832 10.7832 15.1798 15.1798 15.1798 15.1798 15.1910 15.1910 17.6373 17.6382 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 11.9115 ev ! total energy = -276.09880856 Ry Harris-Foulkes estimate = -276.09880857 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.18355473 Ry hartree contribution = 58.44218440 Ry xc contribution = -57.32995852 Ry ewald contribution = -209.02747971 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file BaTiO3.save init_run : 0.70s CPU 0.78s WALL ( 1 calls) electrons : 36.67s CPU 37.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.58s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 31.68s CPU 32.28s WALL ( 15 calls) sum_band : 4.30s CPU 4.35s WALL ( 15 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.04s WALL ( 16 calls) newd : 0.59s CPU 0.59s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 620 calls) cegterg : 30.58s CPU 31.01s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.41s WALL ( 300 calls) addusdens : 0.26s CPU 0.26s WALL ( 15 calls) Called by *egterg: h_psi : 19.33s CPU 19.74s WALL ( 1641 calls) s_psi : 0.65s CPU 0.64s WALL ( 1641 calls) g_psi : 0.05s CPU 0.05s WALL ( 1321 calls) cdiaghg : 8.14s CPU 8.08s WALL ( 1621 calls) cegterg:over : 0.93s CPU 0.89s WALL ( 1321 calls) cegterg:upda : 0.81s CPU 0.90s WALL ( 1321 calls) cegterg:last : 0.30s CPU 0.32s WALL ( 327 calls) cdiaghg:chol : 0.52s CPU 0.47s WALL ( 1621 calls) cdiaghg:inve : 0.31s CPU 0.28s WALL ( 1621 calls) cdiaghg:para : 0.46s CPU 0.46s WALL ( 3242 calls) Called by h_psi: h_psi:vloc : 17.42s CPU 17.77s WALL ( 1641 calls) h_psi:vnl : 1.85s CPU 1.91s WALL ( 1641 calls) add_vuspsi : 0.80s CPU 0.92s WALL ( 1641 calls) General routines calbec : 1.34s CPU 1.27s WALL ( 1941 calls) fft : 0.09s CPU 0.10s WALL ( 480 calls) ffts : 0.04s CPU 0.03s WALL ( 124 calls) fftw : 19.52s CPU 19.88s WALL ( 190324 calls) interpolate : 0.06s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 6.47s CPU 6.80s WALL ( 190928 calls) PWSCF : 39.68s CPU 41.21s WALL This run was terminated on: 13:58:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=