Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:33:28 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 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 41 40 11 1185 1154 181 Max 42 41 12 1188 1169 186 Sum 1481 1457 421 42691 41851 6619 bravais-lattice index = 14 lattice parameter (alat) = 7.5627 a.u. unit-cell volume = 432.5415 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 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)= 7.562683 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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 Cr 14.00 51.99610 Cr( 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: 42691 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 41851 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 292, 56) NL pseudopotentials 0.25 Mb ( 146, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1188) G-vector shells 0.00 Mb ( 298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 292, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.19 Mb ( 110, 2, 56) 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 45.99755, renormalised to 46.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.9 secs total energy = -398.23198154 Ry Harris-Foulkes estimate = -404.73342458 Ry estimated scf accuracy < 7.68520329 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 9.1 secs total energy = -399.66636576 Ry Harris-Foulkes estimate = -419.23022923 Ry estimated scf accuracy < 63.92583132 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 12.1 secs total energy = -403.57830254 Ry Harris-Foulkes estimate = -403.69639209 Ry estimated scf accuracy < 0.67378976 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.3 total cpu time spent up to now is 14.2 secs total energy = -403.58133789 Ry Harris-Foulkes estimate = -403.61442277 Ry estimated scf accuracy < 0.12117005 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 3.3 total cpu time spent up to now is 17.0 secs total energy = -403.57772809 Ry Harris-Foulkes estimate = -403.61054816 Ry estimated scf accuracy < 0.16530157 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 1.6 total cpu time spent up to now is 19.0 secs total energy = -403.59075506 Ry Harris-Foulkes estimate = -403.59426507 Ry estimated scf accuracy < 0.00660460 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 4.0 total cpu time spent up to now is 21.9 secs total energy = -403.59203589 Ry Harris-Foulkes estimate = -403.59258478 Ry estimated scf accuracy < 0.00165226 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 1.9 total cpu time spent up to now is 23.9 secs total energy = -403.59240869 Ry Harris-Foulkes estimate = -403.59246642 Ry estimated scf accuracy < 0.00055291 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 2.1 total cpu time spent up to now is 26.0 secs total energy = -403.59239032 Ry Harris-Foulkes estimate = -403.59244026 Ry estimated scf accuracy < 0.00023932 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 1.5 total cpu time spent up to now is 28.0 secs total energy = -403.59240992 Ry Harris-Foulkes estimate = -403.59241319 Ry estimated scf accuracy < 0.00000466 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.5 total cpu time spent up to now is 31.1 secs total energy = -403.59241063 Ry Harris-Foulkes estimate = -403.59241902 Ry estimated scf accuracy < 0.00003639 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.8 total cpu time spent up to now is 33.7 secs total energy = -403.59241461 Ry Harris-Foulkes estimate = -403.59241460 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 36.8 secs total energy = -403.59241474 Ry Harris-Foulkes estimate = -403.59241476 Ry estimated scf accuracy < 0.00000045 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 1.0 total cpu time spent up to now is 38.7 secs total energy = -403.59241464 Ry Harris-Foulkes estimate = -403.59241474 Ry estimated scf accuracy < 0.00000038 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.2 total cpu time spent up to now is 41.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5185 PWs) bands (ev): -61.6056 -61.6056 -33.6105 -33.6105 -32.6248 -32.6248 -32.6248 -32.6248 -7.9926 -7.9926 -7.2360 -7.2360 -7.2360 -7.2360 -6.5730 -6.5730 -6.5730 -6.5730 -4.5106 -4.5106 -4.4891 -4.4891 -4.4891 -4.4891 4.0602 4.0602 5.7451 5.7451 5.9297 5.9297 5.9297 5.9297 8.5199 8.5199 8.5199 8.5199 8.5365 8.5365 8.6795 8.6795 8.8225 8.8225 8.8225 8.8225 9.9775 9.9775 9.9775 9.9775 10.0328 10.0328 11.4136 11.4136 11.4136 11.4136 15.3443 15.3443 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 5205 PWs) bands (ev): -61.6073 -61.6073 -33.6112 -33.6112 -32.6265 -32.6265 -32.6249 -32.6249 -7.8870 -7.8870 -7.2280 -7.2280 -7.2099 -7.2099 -6.5947 -6.5947 -6.5853 -6.5853 -4.5197 -4.5197 -4.5093 -4.5093 -4.4878 -4.4878 3.6366 3.6366 5.8947 5.8947 6.0420 6.0420 6.0562 6.0562 8.1060 8.1060 8.1406 8.1406 8.4623 8.4623 8.4693 8.4693 8.7170 8.7170 8.7741 8.7741 9.9952 9.9952 10.4656 10.4656 10.5074 10.5074 11.4079 11.4079 12.1393 12.1393 14.7322 14.7322 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 5210 PWs) bands (ev): -61.6076 -61.6076 -33.6124 -33.6124 -32.6294 -32.6294 -32.6247 -32.6247 -7.6380 -7.6380 -7.2173 -7.2173 -7.1534 -7.1534 -6.6681 -6.6681 -6.6138 -6.6138 -4.5596 -4.5596 -4.5283 -4.5283 -4.4855 -4.4855 3.1115 3.1115 5.5206 5.5206 6.2590 6.2590 6.3541 6.3541 7.3868 7.3868 7.4394 7.4394 8.3611 8.3611 8.8006 8.8006 8.8536 8.8536 9.0688 9.0688 9.9970 9.9970 11.1184 11.1184 11.1677 11.1677 11.4081 11.4081 12.9070 12.9070 13.4466 13.4466 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 1.0000 1.0000 0.6260 0.6260 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 5230 PWs) bands (ev): -61.6089 -61.6089 -33.6132 -33.6132 -32.6312 -32.6312 -32.6248 -32.6248 -7.4744 -7.4744 -7.2215 -7.2215 -7.1221 -7.1221 -6.7331 -6.7331 -6.6307 -6.6307 -4.5826 -4.5826 -4.5350 -4.5350 -4.4844 -4.4844 2.9307 2.9307 5.1380 5.1380 6.7481 6.7481 6.7614 6.7614 6.7863 6.7863 6.8680 6.8680 8.3090 8.3090 8.8683 8.8683 8.9032 8.9032 9.7698 9.7698 9.9969 9.9969 11.3709 11.3709 11.3922 11.3922 11.4506 11.4506 12.2575 12.2575 13.4904 13.4904 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 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 0.1667 ( 5233 PWs) bands (ev): -61.6093 -61.6093 -33.6121 -33.6121 -32.6275 -32.6275 -32.6260 -32.6260 -7.7891 -7.7891 -7.2270 -7.2270 -7.1806 -7.1806 -6.6395 -6.6395 -6.5647 -6.5647 -4.5348 -4.5348 -4.5099 -4.5099 -4.4869 -4.4869 3.3710 3.3710 5.8428 5.8428 6.0971 6.0971 6.2116 6.2116 7.6545 7.6545 8.0437 8.0437 8.0466 8.0466 8.3841 8.3841 8.6715 8.6715 8.8525 8.8525 10.4575 10.4575 10.5178 10.5178 10.7600 10.7600 11.7626 11.7626 12.5226 12.5226 14.3397 14.3397 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 5237 PWs) bands (ev): -61.6095 -61.6095 -33.6133 -33.6133 -32.6301 -32.6301 -32.6261 -32.6261 -7.5710 -7.5710 -7.2022 -7.2022 -7.1338 -7.1338 -6.7019 -6.7019 -6.5797 -6.5797 -4.5579 -4.5579 -4.5228 -4.5228 -4.4810 -4.4810 2.9672 2.9672 5.5097 5.5097 6.1308 6.1308 6.4073 6.4073 7.1021 7.1021 7.4602 7.4602 8.0276 8.0276 8.3614 8.3614 8.6953 8.6953 9.2054 9.2054 10.5021 10.5021 11.1460 11.1460 11.2944 11.2944 11.8453 11.8453 13.2389 13.2389 13.5519 13.5519 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 1.0000 1.0000 0.1800 0.1800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 5220 PWs) bands (ev): -61.6081 -61.6081 -33.6137 -33.6137 -32.6313 -32.6313 -32.6257 -32.6257 -7.4511 -7.4511 -7.1701 -7.1701 -7.1084 -7.1084 -6.7529 -6.7529 -6.5981 -6.5981 -4.5694 -4.5694 -4.5291 -4.5291 -4.4785 -4.4785 2.8129 2.8129 5.1380 5.1380 6.3200 6.3200 6.7346 6.7346 6.8227 6.8227 6.9267 6.9267 8.2163 8.2163 8.4072 8.4072 8.6511 8.6511 9.4340 9.4340 10.5172 10.5172 11.4152 11.4152 11.5706 11.5706 11.8232 11.8232 12.8187 12.8187 13.8059 13.8059 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 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 0.3333 0.3333 ( 5229 PWs) bands (ev): -61.6087 -61.6087 -33.6143 -33.6143 -32.6315 -32.6315 -32.6271 -32.6271 -7.4726 -7.4726 -7.1485 -7.1485 -7.0550 -7.0550 -6.7226 -6.7226 -6.5800 -6.5800 -4.5599 -4.5599 -4.5259 -4.5259 -4.4530 -4.4530 2.7039 2.7039 5.3832 5.3832 5.6313 5.6313 6.6610 6.6610 7.0266 7.0266 7.3081 7.3081 7.4684 7.4684 7.8159 7.8159 8.8723 8.8723 9.1815 9.1815 11.1409 11.1409 11.1981 11.1981 11.6468 11.6468 12.1101 12.1101 13.4686 13.4686 14.2335 14.2335 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 0.2416 0.2416 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 5234 PWs) bands (ev): -61.6091 -61.6091 -33.6149 -33.6149 -32.6326 -32.6326 -32.6274 -32.6274 -7.4480 -7.4480 -7.1281 -7.1281 -6.9451 -6.9451 -6.7435 -6.7435 -6.6059 -6.6059 -4.5633 -4.5633 -4.5292 -4.5292 -4.4352 -4.4352 2.5858 2.5858 5.0592 5.0592 5.6223 5.6223 6.8316 6.8316 6.9802 6.9802 7.1344 7.1344 7.3792 7.3792 7.7637 7.7637 8.5862 8.5862 9.3470 9.3470 11.1799 11.1799 11.4428 11.4428 11.8341 11.8341 12.1513 12.1513 13.4452 13.4452 14.6201 14.6201 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 0.0178 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 5248 PWs) bands (ev): -61.6102 -61.6102 -33.6156 -33.6156 -32.6338 -32.6338 -32.6278 -32.6278 -7.4584 -7.4584 -7.1206 -7.1206 -6.7326 -6.7326 -6.7268 -6.7268 -6.7228 -6.7228 -4.5654 -4.5654 -4.5323 -4.5323 -4.4061 -4.4061 2.4766 2.4766 4.8880 4.8880 5.4517 5.4517 6.9290 6.9290 7.1409 7.1409 7.2448 7.2448 7.2569 7.2569 7.3157 7.3157 8.1593 8.1593 9.5597 9.5597 11.4413 11.4413 11.4697 11.4697 11.9616 11.9616 12.2312 12.2312 13.5053 13.5053 15.0624 15.0624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5215 PWs) bands (ev): -61.6079 -61.6079 -33.6125 -33.6125 -32.6271 -32.6271 -32.6271 -32.6271 -7.6986 -7.6986 -7.2412 -7.2412 -7.1402 -7.1402 -6.6763 -6.6763 -6.5427 -6.5427 -4.5324 -4.5324 -4.5282 -4.5282 -4.4724 -4.4724 3.2139 3.2139 5.8434 5.8434 5.9421 5.9421 6.2939 6.2939 7.3178 7.3178 7.3676 7.3676 8.4320 8.4320 8.5113 8.5113 8.5476 8.5476 8.7576 8.7576 10.7152 10.7152 10.7246 10.7246 10.8512 10.8512 12.5172 12.5172 12.5211 12.5211 13.9569 13.9569 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 5231 PWs) bands (ev): -61.6090 -61.6090 -33.6138 -33.6138 -32.6302 -32.6302 -32.6271 -32.6271 -7.5082 -7.5082 -7.2362 -7.2362 -7.0740 -7.0740 -6.7303 -6.7303 -6.5420 -6.5420 -4.5484 -4.5484 -4.5209 -4.5209 -4.4664 -4.4664 2.9282 2.9282 5.5112 5.5112 5.9840 5.9840 6.1206 6.1206 6.7529 6.7529 7.2171 7.2171 7.9309 7.9309 8.6758 8.6758 8.8400 8.8400 8.9255 8.9255 10.6831 10.6831 11.1753 11.1753 11.3528 11.3528 12.4967 12.4967 13.2992 13.2992 13.6141 13.6141 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 1.0000 1.0000 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 5234 PWs) bands (ev): -61.6091 -61.6091 -33.6144 -33.6144 -32.6317 -32.6317 -32.6270 -32.6270 -7.4176 -7.4176 -7.2177 -7.2177 -7.0219 -7.0219 -6.7703 -6.7703 -6.5571 -6.5571 -4.5540 -4.5540 -4.5138 -4.5138 -4.4692 -4.4692 2.8064 2.8064 5.1312 5.1312 6.0765 6.0765 6.1909 6.1909 6.4864 6.4864 7.3682 7.3682 7.6390 7.6390 8.7287 8.7287 8.8371 8.8371 9.0817 9.0817 10.5824 10.5824 11.4185 11.4185 11.5905 11.5905 12.4804 12.4804 13.1965 13.1965 13.9706 13.9706 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 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 0.3333 0.3333 ( 5221 PWs) bands (ev): -61.6079 -61.6079 -33.6148 -33.6148 -32.6314 -32.6314 -32.6282 -32.6282 -7.4238 -7.4238 -7.2374 -7.2374 -6.9665 -6.9665 -6.7410 -6.7410 -6.5202 -6.5202 -4.5384 -4.5384 -4.5041 -4.5041 -4.4403 -4.4403 2.8194 2.8194 5.3655 5.3655 5.6002 5.6002 5.9100 5.9100 6.3596 6.3596 6.6807 6.6807 8.0674 8.0674 8.4604 8.4604 8.7248 8.7248 9.1911 9.1911 11.1073 11.1073 11.1837 11.1837 11.5095 11.5095 12.9400 12.9400 13.5685 13.5685 14.2264 14.2264 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 0.7909 0.7909 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 5222 PWs) bands (ev): -61.6080 -61.6080 -33.6153 -33.6153 -32.6326 -32.6326 -32.6284 -32.6284 -7.4105 -7.4105 -7.2199 -7.2199 -6.8843 -6.8843 -6.7346 -6.7346 -6.5356 -6.5356 -4.5354 -4.5354 -4.4931 -4.4931 -4.4277 -4.4277 2.7556 2.7556 5.0329 5.0329 5.5940 5.5940 5.8503 5.8503 6.2184 6.2184 6.7028 6.7028 7.8237 7.8237 8.4709 8.4709 8.5657 8.5657 9.3307 9.3307 11.0896 11.0896 11.4106 11.4106 11.6554 11.6554 12.9924 12.9924 13.7788 13.7788 14.6298 14.6298 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 0.9329 0.9329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 5260 PWs) bands (ev): -61.6106 -61.6106 -33.6163 -33.6163 -32.6340 -32.6340 -32.6292 -32.6292 -7.4261 -7.4261 -7.2101 -7.2101 -6.8224 -6.8224 -6.6215 -6.6215 -6.6011 -6.6011 -4.5267 -4.5267 -4.4903 -4.4903 -4.3985 -4.3985 2.7109 2.7109 4.8514 4.8514 5.4538 5.4538 5.8625 5.8625 6.0226 6.0226 6.6440 6.6440 7.5083 7.5083 8.3883 8.3883 8.4322 8.4322 9.5512 9.5512 11.3624 11.3624 11.3873 11.3873 11.7393 11.7393 13.0703 13.0703 13.9791 13.9791 15.0588 15.0588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 5238 PWs) bands (ev): -61.6089 -61.6089 -33.6160 -33.6160 -32.6315 -32.6315 -32.6312 -32.6312 -7.3599 -7.3599 -7.3164 -7.3164 -6.8889 -6.8889 -6.6771 -6.6771 -6.4607 -6.4607 -4.4882 -4.4882 -4.4727 -4.4727 -4.4078 -4.4078 3.0549 3.0549 5.1677 5.1677 5.3048 5.3048 5.4516 5.4516 5.8374 5.8374 5.8590 5.8590 7.3822 7.3822 9.0870 9.0870 9.1115 9.1115 9.2564 9.2564 11.1843 11.1843 11.3177 11.3177 11.3331 11.3331 14.0356 14.0356 14.2069 14.2069 14.2078 14.2078 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 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 5240 PWs) bands (ev): -61.6089 -61.6089 -33.6166 -33.6166 -32.6328 -32.6328 -32.6312 -32.6312 -7.3699 -7.3699 -7.3174 -7.3174 -6.8593 -6.8593 -6.6005 -6.6005 -6.4590 -6.4590 -4.4752 -4.4752 -4.4421 -4.4421 -4.3932 -4.3932 3.1657 3.1657 4.8716 4.8716 5.1423 5.1423 5.3646 5.3646 5.7176 5.7176 5.7907 5.7907 6.8254 6.8254 9.1674 9.1674 9.1911 9.1911 9.3670 9.3670 11.1903 11.1903 11.4273 11.4273 11.4877 11.4877 14.1955 14.1955 14.3829 14.3829 14.7408 14.7408 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 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 5200 PWs) bands (ev): -61.6057 -61.6057 -33.6167 -33.6167 -32.6329 -32.6329 -32.6314 -32.6314 -7.3857 -7.3857 -7.3303 -7.3303 -6.8432 -6.8432 -6.4769 -6.4769 -6.4764 -6.4764 -4.4484 -4.4484 -4.4245 -4.4245 -4.3634 -4.3634 3.4096 3.4096 4.6841 4.6841 5.0177 5.0177 5.1980 5.1980 5.4627 5.4627 5.7374 5.7374 6.0899 6.0899 9.2797 9.2797 9.2836 9.2836 9.5346 9.5346 11.3503 11.3503 11.4344 11.4344 11.5735 11.5735 14.4474 14.4474 14.7091 14.7091 15.0686 15.0686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 5232 PWs) bands (ev): -61.6078 -61.6078 -33.6176 -33.6176 -32.6332 -32.6332 -32.6332 -32.6332 -7.3775 -7.3775 -7.3775 -7.3775 -6.8341 -6.8341 -6.4172 -6.4172 -6.4172 -6.4172 -4.4087 -4.4087 -4.4087 -4.4087 -4.3276 -4.3276 4.3589 4.3589 4.5039 4.5039 4.6337 4.6337 4.8997 4.8997 4.8997 4.8997 5.4652 5.4652 5.4652 5.4652 9.5132 9.5132 9.5321 9.5321 9.5321 9.5321 11.4310 11.4310 11.5396 11.5396 11.5396 11.5396 15.0576 15.0576 15.0665 15.0665 15.0665 15.0665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1254 ev ! total energy = -403.59241468 Ry Harris-Foulkes estimate = -403.59241468 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.36878312 Ry hartree contribution = 94.78750621 Ry xc contribution = -74.00643933 Ry ewald contribution = -291.00425149 Ry smearing contrib. (-TS) = -0.00044696 Ry convergence has been achieved in 15 iterations Writing output data file CrPbO3.save init_run : 0.96s CPU 1.10s WALL ( 1 calls) electrons : 37.92s CPU 38.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.80s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.41s CPU 33.09s WALL ( 15 calls) sum_band : 4.88s CPU 4.93s WALL ( 15 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.05s CPU 0.04s WALL ( 16 calls) newd : 0.52s CPU 0.54s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 620 calls) cegterg : 31.28s CPU 31.72s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.40s WALL ( 300 calls) addusdens : 0.24s CPU 0.25s WALL ( 15 calls) Called by *egterg: h_psi : 21.24s CPU 21.56s WALL ( 1187 calls) s_psi : 0.60s CPU 0.65s WALL ( 1187 calls) g_psi : 0.04s CPU 0.05s WALL ( 867 calls) cdiaghg : 6.74s CPU 6.92s WALL ( 1167 calls) cegterg:over : 1.06s CPU 0.98s WALL ( 867 calls) cegterg:upda : 0.83s CPU 0.84s WALL ( 867 calls) cegterg:last : 0.35s CPU 0.33s WALL ( 307 calls) cdiaghg:chol : 0.39s CPU 0.41s WALL ( 1167 calls) cdiaghg:inve : 0.22s CPU 0.25s WALL ( 1167 calls) cdiaghg:para : 0.43s CPU 0.41s WALL ( 2334 calls) Called by h_psi: h_psi:vloc : 19.06s CPU 19.45s WALL ( 1187 calls) h_psi:vnl : 2.10s CPU 2.03s WALL ( 1187 calls) add_vuspsi : 0.90s CPU 0.96s WALL ( 1187 calls) General routines calbec : 1.53s CPU 1.39s WALL ( 1487 calls) fft : 0.10s CPU 0.11s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 21.52s CPU 22.00s WALL ( 210416 calls) interpolate : 0.05s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 7.24s CPU 7.39s WALL ( 211020 calls) PWSCF : 41.42s CPU 44.52s WALL This run was terminated on: 17:34:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=