Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:22:27 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 23 7 1148 515 87 Max 41 24 8 1151 534 90 Sum 1449 861 261 41347 18853 3191 bravais-lattice index = 14 lattice parameter (alat) = 7.4829 a.u. unit-cell volume = 419.0022 (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 = 48.0000 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)= 7.482937 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) Ag 11.00 107.86820 Ag( 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: 41347 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18853 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 140, 50) NL pseudopotentials 0.12 Mb ( 70, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1150) G-vector shells 0.00 Mb ( 276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 140, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 110, 2, 50) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 41.99827, renormalised to 42.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 36.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 4.2 secs total energy = -298.76928564 Ry Harris-Foulkes estimate = -300.16958550 Ry estimated scf accuracy < 1.80825835 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 4.3 total cpu time spent up to now is 6.2 secs total energy = -297.96418025 Ry Harris-Foulkes estimate = -301.28851720 Ry estimated scf accuracy < 10.06186584 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 4.3 total cpu time spent up to now is 7.9 secs total energy = -299.80534476 Ry Harris-Foulkes estimate = -299.86655920 Ry estimated scf accuracy < 0.20032011 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 2.4 total cpu time spent up to now is 9.1 secs total energy = -299.79514061 Ry Harris-Foulkes estimate = -299.82388634 Ry estimated scf accuracy < 0.07710900 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 3.2 total cpu time spent up to now is 10.3 secs total energy = -299.80764099 Ry Harris-Foulkes estimate = -299.80913569 Ry estimated scf accuracy < 0.00313211 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-06, avg # of iterations = 4.0 total cpu time spent up to now is 12.4 secs total energy = -299.80877567 Ry Harris-Foulkes estimate = -299.81053864 Ry estimated scf accuracy < 0.00290809 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 3.8 total cpu time spent up to now is 13.8 secs total energy = -299.80963802 Ry Harris-Foulkes estimate = -299.80992732 Ry estimated scf accuracy < 0.00067723 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 1.4 total cpu time spent up to now is 14.9 secs total energy = -299.80970793 Ry Harris-Foulkes estimate = -299.80972018 Ry estimated scf accuracy < 0.00004715 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 4.0 total cpu time spent up to now is 16.5 secs total energy = -299.80974333 Ry Harris-Foulkes estimate = -299.80974373 Ry estimated scf accuracy < 0.00000249 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 1.9 total cpu time spent up to now is 17.6 secs total energy = -299.80974322 Ry Harris-Foulkes estimate = -299.80974341 Ry estimated scf accuracy < 0.00000125 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 2.3 total cpu time spent up to now is 18.7 secs total energy = -299.80974321 Ry Harris-Foulkes estimate = -299.80974329 Ry estimated scf accuracy < 0.00000047 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.3 total cpu time spent up to now is 19.9 secs total energy = -299.80974323 Ry Harris-Foulkes estimate = -299.80974325 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 3.3 total cpu time spent up to now is 21.2 secs total energy = -299.80974321 Ry Harris-Foulkes estimate = -299.80974324 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.9 total cpu time spent up to now is 22.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -45.4603 -45.4603 -23.0398 -23.0398 -20.9495 -20.9495 -20.9495 -20.9495 -8.1385 -8.1385 -7.5957 -7.5957 -7.5957 -7.5957 6.5210 6.5210 6.7235 6.7235 6.7235 6.7235 7.6368 7.6368 7.6368 7.6368 8.1542 8.1542 8.1542 8.1542 8.1551 8.1551 8.1551 8.1551 8.1716 8.1716 8.2017 8.2017 8.4238 8.4238 8.5419 8.5419 8.5419 8.5419 11.1695 11.1695 11.1695 11.1695 11.3097 11.3097 11.3845 11.3845 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 0.0000 0.1667 ( 2369 PWs) bands (ev): -45.4596 -45.4596 -23.0494 -23.0494 -20.9791 -20.9791 -20.9481 -20.9481 -8.0396 -8.0396 -7.5885 -7.5885 -7.4089 -7.4089 6.1019 6.1019 6.5023 6.5023 6.6097 6.6097 7.2500 7.2500 7.2717 7.2717 7.4203 7.4203 7.5181 7.5181 7.9498 7.9498 8.0155 8.0155 8.3066 8.3066 8.4024 8.4024 8.7172 8.7172 8.7210 8.7210 8.8416 8.8416 11.1715 11.1715 11.8564 11.8564 11.9457 11.9457 12.0386 12.0386 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 0.0000 0.3333 ( 2340 PWs) bands (ev): -45.4578 -45.4578 -23.0690 -23.0690 -21.0361 -21.0361 -20.9451 -20.9451 -7.9367 -7.9367 -7.5741 -7.5741 -6.8852 -6.8852 4.7535 4.7535 6.3230 6.3230 6.4218 6.4218 6.5387 6.5387 6.6637 6.6637 6.7147 6.7147 6.8401 6.8401 8.0282 8.0282 8.0579 8.0579 8.2254 8.2254 8.2887 8.2887 9.1807 9.1807 9.2030 9.2030 9.3519 9.3519 11.0916 11.0916 13.0373 13.0373 13.1181 13.1181 13.4199 13.4199 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 0.0000-0.5000 ( 2360 PWs) bands (ev): -45.4574 -45.4574 -23.0792 -23.0792 -21.0636 -21.0636 -20.9436 -20.9436 -7.9061 -7.9061 -7.5669 -7.5669 -6.5661 -6.5661 4.0134 4.0134 6.2498 6.2498 6.3280 6.3280 6.3452 6.3452 6.3657 6.3657 6.4534 6.4534 6.6489 6.6489 8.0381 8.0381 8.0844 8.0844 8.2578 8.2578 8.2607 8.2607 9.3523 9.3523 9.4014 9.4014 9.5521 9.5521 11.0488 11.0488 13.5991 13.5991 13.6780 13.6780 14.6457 14.6457 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 0.1667 0.1667 ( 2366 PWs) bands (ev): -45.4589 -45.4589 -23.0587 -23.0587 -20.9934 -20.9934 -20.9620 -20.9620 -7.9267 -7.9267 -7.4667 -7.4667 -7.3518 -7.3518 5.8361 5.8361 6.1559 6.1559 6.4337 6.4337 6.6227 6.6227 6.9745 6.9745 7.3608 7.3608 7.5886 7.5886 7.8313 7.8313 8.0200 8.0200 8.2239 8.2239 8.2567 8.2567 8.6395 8.6395 8.8064 8.8064 9.0385 9.0385 11.8341 11.8341 11.9110 11.9110 12.0695 12.0695 12.8702 12.8702 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 0.1667 0.3333 ( 2349 PWs) bands (ev): -45.4572 -45.4572 -23.0780 -23.0780 -21.0451 -21.0451 -20.9644 -20.9644 -7.8259 -7.8259 -7.4078 -7.4078 -6.8724 -6.8724 4.7353 4.7353 5.4156 5.4156 6.1746 6.1746 6.2766 6.2766 6.4868 6.4868 6.8138 6.8138 7.4237 7.4237 7.6958 7.6958 8.0554 8.0554 8.1642 8.1642 8.3496 8.3496 8.9638 8.9638 9.1052 9.1052 9.2814 9.2814 11.8388 11.8388 13.0488 13.0488 13.1184 13.1184 13.9991 13.9991 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 0.1667-0.5000 ( 2354 PWs) bands (ev): -45.4566 -45.4566 -23.0880 -23.0880 -21.0719 -21.0719 -20.9635 -20.9635 -7.7998 -7.7998 -7.3968 -7.3968 -6.5532 -6.5532 4.0059 4.0059 5.1452 5.1452 6.1288 6.1288 6.1701 6.1701 6.2827 6.2827 6.6352 6.6352 7.3766 7.3766 7.5750 7.5750 8.0286 8.0286 8.2430 8.2430 8.3673 8.3673 9.1331 9.1331 9.2589 9.2589 9.3815 9.3815 11.8213 11.8213 13.6355 13.6355 13.7732 13.7732 14.7889 14.7889 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 0.3333 ( 2344 PWs) bands (ev): -45.4558 -45.4558 -23.0966 -23.0966 -21.0784 -21.0784 -20.9854 -20.9854 -7.7523 -7.7523 -6.9181 -6.9181 -6.7996 -6.7996 4.5439 4.5439 4.5788 4.5788 5.0556 5.0556 6.0075 6.0075 6.1259 6.1259 6.8435 6.8435 7.2817 7.2817 7.9062 7.9062 7.9163 7.9163 8.2026 8.2026 8.6582 8.6582 8.9774 8.9774 9.0342 9.0342 9.2920 9.2920 13.0244 13.0244 13.1227 13.1227 13.6827 13.6827 14.7447 14.7447 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 ( 2360 PWs) bands (ev): -45.4553 -45.4553 -23.1061 -23.1061 -21.1004 -21.1004 -20.9894 -20.9894 -7.7367 -7.7367 -6.8562 -6.8562 -6.5218 -6.5218 3.9545 3.9545 4.3077 4.3077 4.8625 4.8625 5.9070 5.9070 5.9622 5.9622 6.9971 6.9971 7.1352 7.1352 7.8713 7.8713 7.9423 7.9423 8.3245 8.3245 8.5821 8.5821 8.8824 8.8824 9.1426 9.1426 9.4523 9.4523 13.0714 13.0714 13.6632 13.6632 14.1933 14.1933 15.0899 15.0899 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 ( 2360 PWs) bands (ev): -45.4546 -45.4546 -23.1155 -23.1155 -21.1196 -21.1196 -20.9962 -20.9962 -7.7245 -7.7245 -6.5784 -6.5784 -6.4566 -6.4566 3.7713 3.7713 4.0107 4.0107 4.2856 4.2856 5.7903 5.7903 5.8252 5.8252 7.2486 7.2486 7.2566 7.2566 7.8248 7.8248 7.8891 7.8891 8.2385 8.2385 8.3597 8.3597 9.0179 9.0179 9.1406 9.1406 9.6224 9.6224 13.6363 13.6363 13.7061 13.7061 14.5597 14.5597 15.2558 15.2558 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 ( 2340 PWs) bands (ev): -45.4578 -45.4578 -23.0679 -23.0679 -20.9922 -20.9922 -20.9914 -20.9914 -7.7624 -7.7624 -7.3591 -7.3591 -7.3331 -7.3331 5.5990 5.5990 6.0258 6.0258 6.1185 6.1185 6.4388 6.4388 6.4816 6.4816 7.2114 7.2114 7.5910 7.5910 7.6075 7.6075 7.9505 7.9505 8.1367 8.1367 8.3679 8.3679 8.4124 8.4124 9.1384 9.1384 9.1888 9.1888 11.8330 11.8330 12.3661 12.3661 12.4457 12.4457 13.3592 13.3592 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 0.3333 ( 2346 PWs) bands (ev): -45.4565 -45.4565 -23.0869 -23.0869 -21.0491 -21.0491 -20.9887 -20.9887 -7.6219 -7.6219 -7.3341 -7.3341 -6.8616 -6.8616 4.7205 4.7205 5.2717 5.2717 5.6453 5.6453 5.9606 5.9606 6.2282 6.2282 7.0282 7.0282 7.4054 7.4054 7.5025 7.5025 7.7864 7.7864 8.1424 8.1424 8.4986 8.4986 8.9040 8.9040 9.1012 9.1012 9.4434 9.4434 12.2094 12.2094 13.0307 13.0307 13.4106 13.4106 14.2767 14.2767 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 ( 2350 PWs) bands (ev): -45.4559 -45.4559 -23.0966 -23.0966 -21.0767 -21.0767 -20.9872 -20.9872 -7.5923 -7.5923 -7.3275 -7.3275 -6.5423 -6.5423 4.0012 4.0012 5.0261 5.0261 5.4256 5.4256 5.8425 5.8425 6.1972 6.1972 7.1208 7.1208 7.3148 7.3148 7.3808 7.3808 7.6315 7.6315 8.1997 8.1997 8.6617 8.6617 8.9569 8.9569 9.2680 9.2680 9.4405 9.4405 12.2541 12.2541 13.6399 13.6399 13.9324 13.9324 14.7906 14.7906 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 ( 2348 PWs) bands (ev): -45.4551 -45.4551 -23.1051 -23.1051 -21.0767 -21.0767 -21.0155 -21.0155 -7.4826 -7.4826 -6.9078 -6.9078 -6.7939 -6.7939 4.5569 4.5569 4.6119 4.6119 5.0529 5.0529 5.4645 5.4645 5.6075 5.6075 6.7506 6.7506 7.3290 7.3290 7.5476 7.5476 7.9921 7.9921 8.2301 8.2301 8.5294 8.5294 8.9630 8.9630 9.3040 9.3040 9.4035 9.4035 13.0667 13.0667 13.3743 13.3743 13.8507 13.8507 14.6730 14.6730 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 0.3333-0.5000 ( 2360 PWs) bands (ev): -45.4546 -45.4546 -23.1146 -23.1146 -21.0993 -21.0993 -21.0190 -21.0190 -7.4650 -7.4650 -6.8501 -6.8501 -6.5153 -6.5153 3.9558 3.9558 4.3896 4.3896 4.8557 4.8557 5.3261 5.3261 5.5213 5.5213 6.7851 6.7851 7.3732 7.3732 7.4625 7.4625 8.0033 8.0033 8.2837 8.2837 8.5370 8.5370 9.0800 9.0800 9.2840 9.2840 9.4200 9.4200 13.2773 13.2773 13.7687 13.7687 14.2139 14.2139 14.8113 14.8113 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 = 0.1667-0.5000-0.5000 ( 2356 PWs) bands (ev): -45.4538 -45.4538 -23.1238 -23.1238 -21.1180 -21.1180 -21.0265 -21.0265 -7.4514 -7.4514 -6.5726 -6.5726 -6.4527 -6.4527 3.7750 3.7750 4.1177 4.1177 4.2846 4.2846 5.3245 5.3245 5.3376 5.3376 6.7752 6.7752 7.5191 7.5191 7.5801 7.5801 7.9607 7.9607 8.3086 8.3086 8.3605 8.3605 9.1415 9.1415 9.2313 9.2313 9.5488 9.5488 13.8057 13.8057 13.8734 13.8734 14.2661 14.2661 14.9807 14.9807 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 = 0.3333 0.3333 0.3333 ( 2365 PWs) bands (ev): -45.4541 -45.4541 -23.1228 -23.1228 -21.0738 -21.0738 -21.0732 -21.0732 -6.9778 -6.9778 -6.8187 -6.8187 -6.7601 -6.7601 4.5476 4.5476 4.5953 4.5953 4.6221 4.6221 4.9714 4.9714 4.9740 4.9740 5.5360 5.5360 7.5919 7.5919 7.6440 7.6440 8.2092 8.2092 8.2427 8.2427 8.4972 8.4972 8.9586 8.9586 9.4574 9.4574 9.4993 9.4993 13.5099 13.5099 14.0277 14.0277 14.1053 14.1053 14.3177 14.3177 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 = 0.3333 0.3333-0.5000 ( 2364 PWs) bands (ev): -45.4533 -45.4533 -23.1319 -23.1319 -21.1014 -21.1014 -21.0718 -21.0718 -6.9218 -6.9218 -6.7850 -6.7850 -6.4982 -6.4982 3.9353 3.9353 4.5001 4.5001 4.5891 4.5891 4.7205 4.7205 4.9041 4.9041 5.4098 5.4098 7.6250 7.6250 7.7399 7.7399 8.2221 8.2221 8.2609 8.2609 8.4860 8.4860 9.1825 9.1825 9.3371 9.3371 9.4496 9.4496 13.7284 13.7284 13.9517 13.9517 14.4124 14.4124 14.5187 14.5187 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 = 0.3333-0.5000-0.5000 ( 2360 PWs) bands (ev): -45.4525 -45.4525 -23.1409 -23.1409 -21.1147 -21.1147 -21.0849 -21.0849 -6.8607 -6.8607 -6.5488 -6.5488 -6.4450 -6.4450 3.7822 3.7822 4.1469 4.1469 4.3492 4.3492 4.7117 4.7117 4.7167 4.7167 5.1915 5.1915 7.7603 7.7603 7.8041 7.8041 8.1899 8.1899 8.4051 8.4051 8.4220 8.4220 9.2701 9.2701 9.2881 9.2881 9.3765 9.3765 13.4701 13.4701 14.3668 14.3668 14.4366 14.4366 14.8404 14.8404 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 =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -45.4512 -45.4512 -23.1496 -23.1496 -21.1130 -21.1130 -21.1130 -21.1130 -6.6231 -6.6231 -6.4411 -6.4411 -6.4411 -6.4411 3.7858 3.7858 3.7858 3.7858 4.4714 4.4714 4.4778 4.4778 4.4778 4.4778 4.7749 4.7749 7.8351 7.8351 7.8351 7.8351 8.3191 8.3191 8.4790 8.4790 8.4790 8.4790 9.2449 9.2449 9.2638 9.2638 9.2638 9.2638 13.0892 13.0892 14.7611 14.7611 14.7611 14.7611 14.8854 14.8854 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 the Fermi energy is 10.5353 ev ! total energy = -299.80974323 Ry Harris-Foulkes estimate = -299.80974323 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.15437420 Ry hartree contribution = 60.85479173 Ry xc contribution = -63.30871686 Ry ewald contribution = -235.20144390 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NbAgO3.save init_run : 0.64s CPU 0.68s WALL ( 1 calls) electrons : 19.08s CPU 19.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.43s CPU 0.44s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.68s CPU 16.07s WALL ( 14 calls) sum_band : 2.72s CPU 2.78s WALL ( 14 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.03s CPU 0.04s WALL ( 15 calls) newd : 0.62s CPU 0.64s WALL ( 15 calls) mix_rho : 0.04s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 580 calls) cegterg : 15.13s CPU 15.43s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.65s WALL ( 280 calls) addusdens : 0.39s CPU 0.38s WALL ( 14 calls) Called by *egterg: h_psi : 7.91s CPU 8.12s WALL ( 1183 calls) s_psi : 0.57s CPU 0.55s WALL ( 1183 calls) g_psi : 0.03s CPU 0.02s WALL ( 883 calls) cdiaghg : 5.68s CPU 5.80s WALL ( 1163 calls) cegterg:over : 0.38s CPU 0.44s WALL ( 883 calls) cegterg:upda : 0.33s CPU 0.31s WALL ( 883 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 282 calls) cdiaghg:chol : 0.34s CPU 0.32s WALL ( 1163 calls) cdiaghg:inve : 0.17s CPU 0.20s WALL ( 1163 calls) cdiaghg:para : 0.30s CPU 0.33s WALL ( 2326 calls) Called by h_psi: h_psi:vloc : 6.71s CPU 6.87s WALL ( 1183 calls) h_psi:vnl : 1.18s CPU 1.23s WALL ( 1183 calls) add_vuspsi : 0.62s CPU 0.63s WALL ( 1183 calls) General routines calbec : 0.78s CPU 0.79s WALL ( 1463 calls) fft : 0.11s CPU 0.09s WALL ( 449 calls) ffts : 0.02s CPU 0.01s WALL ( 116 calls) fftw : 7.48s CPU 7.66s WALL ( 173032 calls) interpolate : 0.05s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 3.86s CPU 3.99s WALL ( 173597 calls) PWSCF : 22.46s CPU 23.84s WALL This run was terminated on: 18:22:51 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=