Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58: 2 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 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 39 39 11 1117 1081 172 Max 40 40 13 1120 1101 176 Sum 1425 1405 421 40243 39223 6235 bravais-lattice index = 14 lattice parameter (alat) = 7.4132 a.u. unit-cell volume = 407.3974 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.413206 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Ru 16.00 101.07000 Ru( 1.00) Sr 10.00 87.62000 Sr( 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: 40243 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 39223 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 292, 52) NL pseudopotentials 0.25 Mb ( 146, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1120) G-vector shells 0.00 Mb ( 288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 292, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.17 Mb ( 110, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 43.99162, renormalised to 44.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 29.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 4.8 secs total energy = -354.37056011 Ry Harris-Foulkes estimate = -356.55081928 Ry estimated scf accuracy < 2.68046872 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 7.9 secs total energy = -353.78073856 Ry Harris-Foulkes estimate = -358.52747422 Ry estimated scf accuracy < 13.42504999 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-03, avg # of iterations = 4.2 total cpu time spent up to now is 10.5 secs total energy = -355.94725247 Ry Harris-Foulkes estimate = -355.99074871 Ry estimated scf accuracy < 0.19092925 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.5 total cpu time spent up to now is 13.0 secs total energy = -355.94262606 Ry Harris-Foulkes estimate = -355.98405622 Ry estimated scf accuracy < 0.08178171 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 2.9 total cpu time spent up to now is 15.2 secs total energy = -355.96341546 Ry Harris-Foulkes estimate = -355.97296755 Ry estimated scf accuracy < 0.02473208 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-05, avg # of iterations = 2.5 total cpu time spent up to now is 17.2 secs total energy = -355.96847658 Ry Harris-Foulkes estimate = -355.96887269 Ry estimated scf accuracy < 0.00104104 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 8.0 total cpu time spent up to now is 21.2 secs total energy = -355.96895674 Ry Harris-Foulkes estimate = -355.96907819 Ry estimated scf accuracy < 0.00030613 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-07, avg # of iterations = 2.1 total cpu time spent up to now is 23.2 secs total energy = -355.96897842 Ry Harris-Foulkes estimate = -355.96899843 Ry estimated scf accuracy < 0.00004350 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-08, avg # of iterations = 3.5 total cpu time spent up to now is 25.7 secs total energy = -355.96899205 Ry Harris-Foulkes estimate = -355.96899421 Ry estimated scf accuracy < 0.00000547 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.4 total cpu time spent up to now is 27.7 secs total energy = -355.96899235 Ry Harris-Foulkes estimate = -355.96899261 Ry estimated scf accuracy < 0.00000076 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 4.7 total cpu time spent up to now is 30.5 secs total energy = -355.96899287 Ry Harris-Foulkes estimate = -355.96899290 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 2.1 total cpu time spent up to now is 32.4 secs total energy = -355.96899285 Ry Harris-Foulkes estimate = -355.96899287 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 34.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -59.9588 -59.9588 -32.5407 -32.5407 -29.3659 -29.3659 -29.3659 -29.3659 -21.3670 -21.3670 -6.4692 -6.4692 -5.6465 -5.6465 -5.6465 -5.6465 -4.1364 -4.1364 -2.9996 -2.9996 -2.9996 -2.9996 7.9974 7.9974 8.2310 8.2310 8.2310 8.2310 9.9704 9.9704 9.9704 9.9704 9.9865 9.9865 10.3135 10.3135 10.3135 10.3135 10.4824 10.4824 10.5114 10.5114 10.5715 10.5715 10.5715 10.5715 13.2664 13.2664 13.2664 13.2664 16.8016 16.8017 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 0.0152 0.0152 0.0152 0.0152 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 4917 PWs) bands (ev): -59.9587 -59.9587 -32.5420 -32.5420 -29.3706 -29.3706 -29.3655 -29.3655 -21.3612 -21.3612 -6.4719 -6.4719 -5.6379 -5.6379 -5.5955 -5.5955 -4.0774 -4.0774 -2.9880 -2.9880 -2.9142 -2.9142 7.3667 7.3667 8.0384 8.0384 8.1684 8.1684 9.0750 9.0750 9.1316 9.1316 9.6975 9.6975 9.7668 9.7668 10.2952 10.2952 10.3463 10.3463 10.4063 10.4063 11.5741 11.5741 11.6683 11.6683 13.2714 13.2714 14.5329 14.5329 17.2485 17.2485 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 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 4921 PWs) bands (ev): -59.9585 -59.9585 -32.5447 -32.5447 -29.3800 -29.3800 -29.3648 -29.3648 -21.3496 -21.3496 -6.5692 -6.5692 -5.6207 -5.6207 -5.3364 -5.3364 -3.9906 -3.9906 -2.9646 -2.9646 -2.7452 -2.7452 5.9316 5.9316 7.9157 7.9157 8.0240 8.0240 8.3615 8.3615 8.4407 8.4407 8.9568 8.9568 9.3976 9.3976 10.1925 10.1925 10.2500 10.2500 10.4460 10.4460 12.7288 12.7288 12.8235 12.8235 13.2881 13.2881 15.9808 15.9808 18.1839 18.1843 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 4950 PWs) bands (ev): -59.9584 -59.9584 -32.5461 -32.5461 -29.3848 -29.3848 -29.3645 -29.3645 -21.3438 -21.3438 -6.6382 -6.6382 -5.6120 -5.6120 -5.1538 -5.1538 -3.9577 -3.9577 -2.9528 -2.9528 -2.6627 -2.6627 5.2722 5.2722 7.8540 7.8540 7.9305 7.9305 8.1177 8.1177 8.2232 8.2232 8.7021 8.7021 9.2316 9.2316 10.1471 10.1471 10.2061 10.2061 10.4689 10.4689 13.2170 13.2170 13.2175 13.2175 13.3926 13.3926 16.5062 16.5062 18.6180 18.7258 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 0.3683 0.3683 0.3605 0.3605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 4921 PWs) bands (ev): -59.9586 -59.9586 -32.5433 -32.5433 -29.3727 -29.3727 -29.3677 -29.3677 -21.3558 -21.3558 -6.4277 -6.4277 -5.6182 -5.6182 -5.5866 -5.5866 -4.0280 -4.0280 -2.9625 -2.9625 -2.8687 -2.8687 7.2663 7.2663 7.4023 7.4023 8.0405 8.0405 8.3269 8.3269 8.7832 8.7832 9.6149 9.6149 9.6337 9.6337 9.8382 9.8382 10.1436 10.1436 11.5245 11.5245 11.6684 11.6684 11.9011 11.9011 13.9089 13.9089 15.1907 15.1907 17.5996 17.5996 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 k = 0.0000 0.1667 0.3333 ( 4934 PWs) bands (ev): -59.9584 -59.9584 -32.5460 -32.5460 -29.3813 -29.3813 -29.3679 -29.3679 -21.3449 -21.3449 -6.4461 -6.4461 -5.5813 -5.5813 -5.4067 -5.4067 -3.9489 -3.9489 -2.9313 -2.9313 -2.7585 -2.7585 5.9205 5.9205 7.1835 7.1835 7.6107 7.6107 7.8869 7.8869 8.2253 8.2253 9.2303 9.2303 9.4712 9.4712 9.7279 9.7279 10.0459 10.0459 11.5740 11.5740 12.7195 12.7195 12.8283 12.8283 14.0839 14.0839 16.5546 16.5546 18.3856 18.3856 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 k = 0.0000 0.1667-0.5000 ( 4932 PWs) bands (ev): -59.9584 -59.9584 -32.5473 -32.5473 -29.3859 -29.3859 -29.3676 -29.3676 -21.3394 -21.3394 -6.4909 -6.4909 -5.5608 -5.5608 -5.2581 -5.2581 -3.9142 -3.9142 -2.9174 -2.9174 -2.7020 -2.7020 5.2632 5.2632 7.0245 7.0245 7.4609 7.4609 7.7925 7.7925 8.0235 8.0235 9.1135 9.1135 9.4397 9.4397 9.6671 9.6671 9.9298 9.9298 11.5702 11.5702 13.1994 13.1994 13.3104 13.3104 14.1039 14.1039 17.0871 17.0871 18.8484 18.8484 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 0.6803 0.6803 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 4943 PWs) bands (ev): -59.9583 -59.9583 -32.5486 -32.5486 -29.3864 -29.3864 -29.3713 -29.3713 -21.3355 -21.3355 -6.2257 -6.2257 -5.5556 -5.5556 -5.4330 -5.4330 -3.8775 -3.8775 -2.8740 -2.8740 -2.7645 -2.7645 5.7736 5.7736 6.0840 6.0840 6.5466 6.5466 7.7025 7.7025 7.8414 7.8414 9.1571 9.1571 9.3207 9.3207 9.6197 9.6197 10.6887 10.6887 12.6467 12.6467 12.7936 12.7936 13.1295 13.1295 14.5763 14.5763 17.8651 17.8651 18.8841 18.8841 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 4926 PWs) bands (ev): -59.9582 -59.9582 -32.5499 -32.5499 -29.3900 -29.3900 -29.3719 -29.3719 -21.3308 -21.3308 -6.1517 -6.1517 -5.5012 -5.5012 -5.4390 -5.4390 -3.8407 -3.8407 -2.8530 -2.8530 -2.7515 -2.7515 5.2284 5.2284 5.9971 5.9971 6.1984 6.1984 7.5947 7.5947 7.6790 7.6790 9.0959 9.0959 9.4367 9.4367 9.5548 9.5548 10.8098 10.8098 12.7076 12.7076 13.2069 13.2069 13.4486 13.4486 14.6700 14.6700 18.4539 18.4539 19.3221 19.3221 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 0.5497 0.5497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 4844 PWs) bands (ev): -59.9581 -59.9581 -32.5510 -32.5510 -29.3929 -29.3929 -29.3729 -29.3729 -21.3264 -21.3264 -5.9217 -5.9217 -5.5657 -5.5657 -5.4893 -5.4893 -3.8011 -3.8011 -2.8311 -2.8311 -2.7509 -2.7509 5.1008 5.1008 5.4374 5.4374 5.8962 5.8962 7.4851 7.4851 7.5251 7.5251 9.0250 9.0250 9.5790 9.5790 9.5946 9.5946 11.0618 11.0618 13.1498 13.1498 13.2454 13.2454 13.6585 13.6585 14.7857 14.7857 19.1302 19.1302 19.1708 19.5729 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 0.9879 0.9879 0.0672 0.0672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 4890 PWs) bands (ev): -59.9585 -59.9585 -32.5446 -32.5446 -29.3724 -29.3724 -29.3722 -29.3722 -21.3506 -21.3506 -6.3538 -6.3538 -5.6080 -5.6080 -5.5686 -5.5686 -4.0007 -4.0007 -2.9698 -2.9698 -2.8203 -2.8203 7.1675 7.1675 7.3346 7.3346 7.3848 7.3848 8.1928 8.1928 8.2408 8.2408 8.6873 8.6873 9.9792 9.9792 10.0075 10.0075 10.2429 10.2429 11.7415 11.7415 11.9513 11.9513 12.0482 12.0482 15.1757 15.1757 15.1977 15.1977 17.9549 17.9627 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 k = 0.1667 0.1667 0.3333 ( 4918 PWs) bands (ev): -59.9584 -59.9584 -32.5473 -32.5473 -29.3817 -29.3817 -29.3716 -29.3716 -21.3403 -21.3403 -6.3144 -6.3144 -5.5351 -5.5351 -5.4363 -5.4363 -3.9523 -3.9523 -2.9513 -2.9513 -2.7596 -2.7596 5.9134 5.9134 7.0213 7.0213 7.3185 7.3185 7.5924 7.5924 7.6649 7.6649 8.5139 8.5139 9.8759 9.8759 9.9001 9.9001 10.1938 10.1938 11.9550 11.9550 12.7534 12.7534 12.8836 12.8836 15.1698 15.1698 16.7873 16.7873 18.6395 18.6395 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 k = 0.1667 0.1667-0.5000 ( 4930 PWs) bands (ev): -59.9583 -59.9583 -32.5486 -32.5486 -29.3864 -29.3864 -29.3713 -29.3713 -21.3351 -21.3351 -6.3394 -6.3394 -5.5017 -5.5017 -5.3011 -5.3011 -3.9307 -3.9307 -2.9287 -2.9287 -2.7416 -2.7416 5.2572 5.2572 6.8792 6.8792 7.3115 7.3115 7.3584 7.3584 7.4909 7.4909 8.5367 8.5367 9.7877 9.7877 9.8538 9.8538 10.0740 10.0740 11.9904 11.9904 13.2137 13.2137 13.3520 13.3520 15.1525 15.1525 17.3710 17.3710 19.1031 19.1031 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 0.4255 0.4255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 4929 PWs) bands (ev): -59.9582 -59.9582 -32.5499 -32.5499 -29.3860 -29.3860 -29.3760 -29.3760 -21.3311 -21.3311 -6.0731 -6.0731 -5.4980 -5.4980 -5.3985 -5.3985 -3.9443 -3.9443 -2.9689 -2.9689 -2.7851 -2.7851 5.7770 5.7770 6.0818 6.0818 6.6026 6.6026 7.2468 7.2468 7.4589 7.4589 8.0150 8.0150 9.8957 9.8957 10.0807 10.0807 10.6972 10.6972 12.7791 12.7791 12.9306 12.9306 13.2053 13.2053 15.8991 15.8991 17.8534 17.8534 19.0440 19.0440 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 0.5794 0.5794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 4914 PWs) bands (ev): -59.9581 -59.9581 -32.5512 -32.5512 -29.3897 -29.3897 -29.3764 -29.3764 -21.3264 -21.3264 -5.9894 -5.9894 -5.4269 -5.4269 -5.3864 -5.3864 -3.9331 -3.9331 -2.9537 -2.9537 -2.8170 -2.8170 5.2288 5.2288 5.9974 5.9974 6.3231 6.3231 7.2097 7.2097 7.3049 7.3049 7.9722 7.9722 9.9899 9.9899 10.0052 10.0052 10.8235 10.8235 12.8849 12.8849 13.3075 13.3075 13.5219 13.5219 15.9767 15.9767 18.4523 18.4523 19.2743 19.2743 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 4948 PWs) bands (ev): -59.9580 -59.9580 -32.5526 -32.5526 -29.3927 -29.3927 -29.3778 -29.3778 -21.3221 -21.3221 -5.7416 -5.7416 -5.4783 -5.4783 -5.4165 -5.4165 -3.9147 -3.9147 -2.9426 -2.9426 -2.8717 -2.8717 5.1044 5.1044 5.4387 5.4387 6.0864 6.0864 7.1964 7.1964 7.2088 7.2088 7.8602 7.8602 10.0644 10.0644 10.0686 10.0686 11.0817 11.0817 13.2939 13.2939 13.3807 13.3807 13.7328 13.7328 16.0952 16.0952 18.9482 18.9482 19.1305 19.1305 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 0.0020 0.0020 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 ( 4917 PWs) bands (ev): -59.9580 -59.9580 -32.5525 -32.5525 -29.3853 -29.3853 -29.3851 -29.3851 -21.3222 -21.3222 -5.7636 -5.7636 -5.3866 -5.3866 -5.3032 -5.3032 -4.0565 -4.0565 -3.0974 -3.0974 -2.9002 -2.9002 5.7696 5.7696 5.8012 5.8012 6.3252 6.3252 6.8327 6.8327 6.9768 6.9768 6.9834 6.9834 10.5077 10.5077 10.5268 10.5268 10.8239 10.8239 13.2185 13.2185 13.3028 13.3028 13.4366 13.4366 17.8001 17.8001 17.8149 17.8149 18.9409 18.9409 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 0.3437 0.3437 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 4904 PWs) bands (ev): -59.9579 -59.9579 -32.5537 -32.5537 -29.3898 -29.3898 -29.3848 -29.3848 -21.3178 -21.3178 -5.6223 -5.6223 -5.3155 -5.3155 -5.2423 -5.2423 -4.1058 -4.1058 -3.1233 -3.1233 -2.9958 -2.9958 5.2175 5.2175 5.7895 5.7895 6.3710 6.3710 6.5102 6.5102 6.8013 6.8013 7.0126 7.0126 10.5871 10.5871 10.7168 10.7168 10.9208 10.9208 13.3716 13.3716 13.5719 13.5719 13.7126 13.7126 17.7630 17.7630 18.5072 18.5072 18.9707 18.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 4884 PWs) bands (ev): -59.9578 -59.9578 -32.5550 -32.5550 -29.3919 -29.3919 -29.3869 -29.3869 -21.3134 -21.3134 -5.3568 -5.3568 -5.2550 -5.2550 -5.2387 -5.2387 -4.1799 -4.1799 -3.1662 -3.1662 -3.1330 -3.1330 5.1117 5.1117 5.3699 5.3699 6.2356 6.2356 6.4601 6.4601 6.7896 6.7896 6.8103 6.8103 10.8134 10.8134 10.8276 10.8276 11.1223 11.1223 13.6514 13.6514 13.7163 13.7163 13.9081 13.9081 17.9723 17.9723 18.6761 18.6761 18.7388 18.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 4896 PWs) bands (ev): -59.9577 -59.9577 -32.5563 -32.5563 -29.3915 -29.3915 -29.3915 -29.3915 -21.3091 -21.3091 -5.1877 -5.1877 -5.0890 -5.0890 -5.0890 -5.0890 -4.3617 -4.3617 -3.2785 -3.2785 -3.2785 -3.2785 5.1153 5.1153 5.1153 5.1153 5.7780 5.7780 6.6135 6.6135 6.6609 6.6609 6.6609 6.6609 11.1300 11.1300 11.1488 11.1488 11.1488 11.1488 13.8903 13.8903 13.8903 13.8903 14.0589 14.0589 18.2068 18.2068 18.2068 18.2068 18.2090 18.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2097 ev ! total energy = -355.96899286 Ry Harris-Foulkes estimate = -355.96899286 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -111.61677805 Ry hartree contribution = 81.61268055 Ry xc contribution = -61.04328559 Ry ewald contribution = -264.92113249 Ry smearing contrib. (-TS) = -0.00047727 Ry convergence has been achieved in 13 iterations Writing output data file SrRuO3.save init_run : 0.86s CPU 0.92s WALL ( 1 calls) electrons : 31.94s CPU 32.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.74s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 27.50s CPU 27.90s WALL ( 13 calls) sum_band : 3.92s CPU 4.01s WALL ( 13 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.02s CPU 0.04s WALL ( 14 calls) newd : 0.44s CPU 0.46s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 540 calls) cegterg : 26.57s CPU 26.86s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.35s WALL ( 260 calls) addusdens : 0.20s CPU 0.20s WALL ( 13 calls) Called by *egterg: h_psi : 17.18s CPU 17.52s WALL ( 1240 calls) s_psi : 0.57s CPU 0.53s WALL ( 1240 calls) g_psi : 0.04s CPU 0.04s WALL ( 960 calls) cdiaghg : 6.76s CPU 6.88s WALL ( 1220 calls) cegterg:over : 0.72s CPU 0.76s WALL ( 960 calls) cegterg:upda : 0.75s CPU 0.74s WALL ( 960 calls) cegterg:last : 0.25s CPU 0.22s WALL ( 260 calls) cdiaghg:chol : 0.41s CPU 0.40s WALL ( 1220 calls) cdiaghg:inve : 0.22s CPU 0.25s WALL ( 1220 calls) cdiaghg:para : 0.46s CPU 0.40s WALL ( 2440 calls) Called by h_psi: h_psi:vloc : 15.57s CPU 15.81s WALL ( 1240 calls) h_psi:vnl : 1.56s CPU 1.65s WALL ( 1240 calls) add_vuspsi : 0.71s CPU 0.79s WALL ( 1240 calls) General routines calbec : 1.06s CPU 1.10s WALL ( 1500 calls) fft : 0.11s CPU 0.09s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 17.58s CPU 17.88s WALL ( 169428 calls) interpolate : 0.06s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 6.00s CPU 6.18s WALL ( 169954 calls) PWSCF : 35.12s CPU 37.14s WALL This run was terminated on: 20:58:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=