Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:48:19 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 79 34 10 3195 904 144 Max 80 35 12 3200 916 148 Sum 2869 1229 365 115121 32675 5257 bravais-lattice index = 14 lattice parameter (alat) = 8.1147 a.u. unit-cell volume = 534.3342 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.114672 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 1.00) Pd 18.00 106.42000 Pd( 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: 115121 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 32675 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 252, 58) NL pseudopotentials 0.21 Mb ( 126, 110) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3197) G-vector shells 0.00 Mb ( 628) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 252, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.19 Mb ( 110, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 47.97677, renormalised to 48.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 63.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.37E-04, avg # of iterations = 1.6 total cpu time spent up to now is 8.2 secs total energy = -464.86652581 Ry Harris-Foulkes estimate = -465.10272386 Ry estimated scf accuracy < 0.34345393 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.9 secs total energy = -464.89565775 Ry Harris-Foulkes estimate = -465.11360913 Ry estimated scf accuracy < 0.46350776 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.2 secs total energy = -464.99743497 Ry Harris-Foulkes estimate = -465.01421638 Ry estimated scf accuracy < 0.03619113 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-05, avg # of iterations = 2.4 total cpu time spent up to now is 15.4 secs total energy = -465.00540090 Ry Harris-Foulkes estimate = -465.00589719 Ry estimated scf accuracy < 0.00176955 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 4.2 total cpu time spent up to now is 18.1 secs total energy = -465.00568758 Ry Harris-Foulkes estimate = -465.00568789 Ry estimated scf accuracy < 0.00000953 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 3.2 total cpu time spent up to now is 20.8 secs total energy = -465.00569359 Ry Harris-Foulkes estimate = -465.00569302 Ry estimated scf accuracy < 0.00000064 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 23.1 secs total energy = -465.00569372 Ry Harris-Foulkes estimate = -465.00569371 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 3.4 total cpu time spent up to now is 25.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4067 PWs) bands (ev): -77.0418 -77.0418 -45.8677 -45.8677 -41.4025 -41.4025 -41.4025 -41.4025 -18.4527 -18.4527 -15.9854 -15.9854 -15.7311 -15.7311 -15.7311 -15.7311 -3.1263 -3.1263 -2.2783 -2.2783 -2.2783 -2.2783 1.7616 1.7616 1.8623 1.8623 1.8623 1.8623 3.1805 3.1805 3.1805 3.1805 3.2096 3.2096 3.2980 3.2980 3.3873 3.3873 3.3873 3.3873 4.9011 4.9011 4.9011 4.9011 5.2546 5.2546 5.7899 5.7899 5.7899 5.7899 9.9949 9.9949 13.6073 13.6073 13.6073 13.6073 16.5351 16.5351 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 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 4064 PWs) bands (ev): -77.0418 -77.0418 -45.8679 -45.8679 -41.4030 -41.4030 -41.4025 -41.4025 -18.4424 -18.4424 -15.9725 -15.9725 -15.7301 -15.7301 -15.7285 -15.7285 -3.1196 -3.1196 -2.2770 -2.2770 -2.2590 -2.2590 1.4316 1.4316 1.8048 1.8048 1.8622 1.8622 3.0131 3.0131 3.0521 3.0521 3.0851 3.0851 3.1515 3.1515 3.2668 3.2668 3.3113 3.3113 4.9572 4.9572 5.1760 5.1760 5.4344 5.4344 5.8008 5.8008 6.2952 6.2952 10.4598 10.4598 13.8026 13.8026 13.8793 13.8793 16.3756 16.3758 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 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 4060 PWs) bands (ev): -77.0418 -77.0418 -45.8681 -45.8681 -41.4041 -41.4041 -41.4024 -41.4024 -18.4214 -18.4214 -15.9559 -15.9559 -15.7283 -15.7283 -15.7135 -15.7135 -3.1069 -3.1069 -2.2726 -2.2726 -2.2194 -2.2194 0.7584 0.7584 1.8160 1.8160 1.8628 1.8628 2.7079 2.7079 2.7745 2.7745 2.7776 2.7776 3.0731 3.0731 3.1899 3.1899 3.2263 3.2263 4.9955 4.9955 5.5945 5.5945 5.7108 5.7108 5.8993 5.8993 6.9907 6.9907 11.6627 11.6627 14.0267 14.0267 14.2217 14.2217 16.1017 16.1020 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 0.9751 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 4116 PWs) bands (ev): -77.0418 -77.0418 -45.8682 -45.8682 -41.4046 -41.4046 -41.4024 -41.4024 -18.4107 -18.4107 -15.9525 -15.9525 -15.7275 -15.7275 -15.7009 -15.7009 -3.1009 -3.1009 -2.2695 -2.2695 -2.1992 -2.1992 0.4639 0.4639 1.8269 1.8269 1.8638 1.8638 2.5729 2.5729 2.6515 2.6515 2.6599 2.6599 3.0349 3.0349 3.1575 3.1575 3.1903 3.1903 5.0055 5.0055 5.7497 5.7497 5.7748 5.7748 6.0342 6.0342 7.2519 7.2519 13.0722 13.0722 13.0795 13.0795 14.4493 14.4493 15.9877 16.0314 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 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 ( 4078 PWs) bands (ev): -77.0418 -77.0418 -45.8680 -45.8680 -41.4033 -41.4033 -41.4027 -41.4027 -18.4330 -18.4330 -15.9558 -15.9558 -15.7295 -15.7295 -15.7272 -15.7272 -3.1191 -3.1191 -2.2862 -2.2862 -2.2427 -2.2427 1.4006 1.4006 1.4647 1.4647 1.8424 1.8424 2.6639 2.6639 2.9442 2.9442 3.0464 3.0464 3.1400 3.1400 3.1881 3.1881 3.2897 3.2897 5.1589 5.1589 5.2802 5.2802 5.5679 5.5679 6.0406 6.0406 6.5919 6.5919 10.8614 10.8614 14.0000 14.0000 14.1463 14.1463 15.9082 15.9082 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 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 4082 PWs) bands (ev): -77.0418 -77.0418 -45.8682 -45.8682 -41.4042 -41.4042 -41.4028 -41.4028 -18.4141 -18.4141 -15.9309 -15.9309 -15.7273 -15.7273 -15.7164 -15.7164 -3.1182 -3.1182 -2.2945 -2.2945 -2.2194 -2.2194 0.7508 0.7508 1.4360 1.4360 1.8618 1.8618 2.2663 2.2663 2.6922 2.6922 2.9503 2.9503 3.0120 3.0120 3.1344 3.1344 3.2928 3.2928 5.2397 5.2397 5.6350 5.6350 5.8671 5.8671 6.1312 6.1312 7.2740 7.2740 11.9439 11.9439 14.1874 14.1874 14.5184 14.5184 15.8400 15.8400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 4092 PWs) bands (ev): -77.0418 -77.0418 -45.8684 -45.8684 -41.4047 -41.4047 -41.4028 -41.4028 -18.4046 -18.4046 -15.9236 -15.9236 -15.7262 -15.7262 -15.7058 -15.7058 -3.1178 -3.1178 -2.2977 -2.2977 -2.2083 -2.2083 0.4551 0.4551 1.4410 1.4410 1.8765 1.8765 2.1092 2.1092 2.5640 2.5640 2.9328 2.9328 2.9695 2.9695 3.0940 3.0940 3.2741 3.2741 5.2517 5.2517 5.8050 5.8050 5.9979 5.9979 6.1711 6.1711 7.5505 7.5505 13.1633 13.1633 13.4023 13.4023 14.7160 14.7160 15.8695 15.8696 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 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 ( 4108 PWs) bands (ev): -77.0418 -77.0418 -45.8685 -45.8685 -41.4048 -41.4048 -41.4032 -41.4032 -18.3995 -18.3995 -15.8845 -15.8845 -15.7265 -15.7265 -15.7170 -15.7170 -3.1422 -3.1422 -2.3439 -2.3439 -2.2101 -2.2101 0.6812 0.6812 0.8039 0.8039 1.8500 1.8500 1.9215 1.9215 2.5707 2.5707 2.7131 2.7131 3.0008 3.0008 3.1330 3.1330 3.4928 3.4928 5.5654 5.5654 5.7366 5.7366 6.0909 6.0909 6.3410 6.3410 7.9472 7.9472 12.7101 12.7101 14.3668 14.3668 15.2706 15.2706 15.5651 15.5651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 4110 PWs) bands (ev): -77.0418 -77.0418 -45.8686 -45.8686 -41.4052 -41.4052 -41.4033 -41.4033 -18.3921 -18.3921 -15.8646 -15.8646 -15.7257 -15.7257 -15.7140 -15.7140 -3.1547 -3.1547 -2.3696 -2.3696 -2.2027 -2.2027 0.4250 0.4250 0.7564 0.7564 1.6976 1.6976 1.9664 1.9664 2.4656 2.4656 2.6147 2.6147 3.0691 3.0691 3.1032 3.1032 3.5443 3.5443 5.6203 5.6203 5.8609 5.8609 6.2119 6.2119 6.3866 6.3866 8.2602 8.2602 13.3827 13.3827 14.2238 14.2238 15.3801 15.3801 15.6851 15.6852 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 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 ( 4076 PWs) bands (ev): -77.0418 -77.0418 -45.8687 -45.8687 -41.4056 -41.4056 -41.4034 -41.4034 -18.3859 -18.3859 -15.8344 -15.8344 -15.7283 -15.7283 -15.7156 -15.7156 -3.1745 -3.1745 -2.4064 -2.4064 -2.1952 -2.1952 0.3455 0.3455 0.5273 0.5273 1.5465 1.5465 2.0522 2.0522 2.4030 2.4030 2.4339 2.4339 3.1250 3.1250 3.1342 3.1342 3.6256 3.6256 5.7382 5.7382 5.9226 5.9226 6.3185 6.3185 6.4393 6.4393 8.6055 8.6055 13.5230 13.5230 14.8759 14.8759 15.6406 15.6406 15.6585 15.6585 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 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 ( 4073 PWs) bands (ev): -77.0418 -77.0418 -45.8681 -45.8681 -41.4033 -41.4033 -41.4033 -41.4033 -18.4246 -18.4246 -15.9362 -15.9362 -15.7293 -15.7293 -15.7261 -15.7261 -3.1252 -3.1252 -2.3051 -2.3051 -2.2330 -2.2330 1.3776 1.3776 1.4534 1.4534 1.4786 1.4786 2.5853 2.5853 2.7030 2.7030 2.7358 2.7358 3.2228 3.2228 3.2648 3.2648 3.3001 3.3001 5.3345 5.3345 5.3859 5.3859 5.6612 5.6612 6.5888 6.5888 6.5959 6.5959 11.2081 11.2081 14.2891 14.2891 14.3001 14.3001 15.8353 15.8353 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 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 4091 PWs) bands (ev): -77.0418 -77.0418 -45.8684 -45.8684 -41.4043 -41.4043 -41.4032 -41.4032 -18.4077 -18.4077 -15.9050 -15.9050 -15.7264 -15.7264 -15.7182 -15.7182 -3.1369 -3.1369 -2.3252 -2.3252 -2.2330 -2.2330 0.7463 0.7463 1.4241 1.4241 1.4734 1.4734 2.1959 2.1959 2.4529 2.4529 2.6914 2.6914 3.1882 3.1882 3.2368 3.2368 3.3291 3.3291 5.4244 5.4244 5.7084 5.7084 5.9321 5.9321 6.5922 6.5922 7.3932 7.3932 12.1726 12.1726 14.4222 14.4222 14.6613 14.6613 15.7177 15.7177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 4108 PWs) bands (ev): -77.0418 -77.0418 -45.8685 -45.8685 -41.4048 -41.4048 -41.4032 -41.4032 -18.3991 -18.3991 -15.8945 -15.8945 -15.7249 -15.7249 -15.7089 -15.7089 -3.1424 -3.1424 -2.3310 -2.3310 -2.2382 -2.2382 0.4487 0.4487 1.4411 1.4411 1.4796 1.4796 2.0276 2.0276 2.3501 2.3501 2.7008 2.7008 3.1651 3.1651 3.2051 3.2051 3.3215 3.3215 5.4401 5.4401 5.8701 5.8701 6.0785 6.0785 6.5913 6.5913 7.7019 7.7019 13.2382 13.2382 13.6528 13.6528 14.9783 14.9783 15.3615 15.3615 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 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 ( 4086 PWs) bands (ev): -77.0418 -77.0418 -45.8686 -45.8686 -41.4048 -41.4048 -41.4037 -41.4037 -18.3947 -18.3947 -15.8563 -15.8563 -15.7255 -15.7255 -15.7169 -15.7169 -3.1743 -3.1743 -2.3811 -2.3811 -2.2649 -2.2649 0.6832 0.6832 0.8055 0.8055 1.4817 1.4817 1.9164 1.9164 2.4030 2.4030 2.4170 2.4170 3.2186 3.2186 3.2888 3.2888 3.4921 3.4921 5.7057 5.7057 5.8278 5.8278 6.1213 6.1213 6.9500 6.9500 7.9444 7.9444 12.8208 12.8208 14.5354 14.5354 14.9774 14.9774 15.6020 15.6020 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 4100 PWs) bands (ev): -77.0418 -77.0418 -45.8687 -45.8687 -41.4052 -41.4052 -41.4038 -41.4038 -18.3881 -18.3881 -15.8353 -15.8353 -15.7243 -15.7243 -15.7133 -15.7133 -3.1929 -3.1929 -2.4078 -2.4078 -2.2818 -2.2818 0.4241 0.4241 0.7611 0.7611 1.5081 1.5081 1.7893 1.7893 2.2975 2.2975 2.4158 2.4158 3.2458 3.2458 3.2789 3.2789 3.5458 3.5458 5.7573 5.7573 5.9485 5.9485 6.2384 6.2384 6.9944 6.9944 8.2674 8.2674 13.4260 13.4260 14.2659 14.2659 14.9437 14.9437 15.5011 15.5011 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 0.9676 0.9676 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 ( 4076 PWs) bands (ev): -77.0418 -77.0418 -45.8688 -45.8688 -41.4056 -41.4056 -41.4039 -41.4039 -18.3826 -18.3826 -15.8051 -15.8051 -15.7262 -15.7262 -15.7137 -15.7137 -3.2187 -3.2187 -2.4477 -2.4477 -2.2996 -2.2996 0.3466 0.3466 0.5285 0.5285 1.5397 1.5397 1.6859 1.6859 2.2903 2.2903 2.2979 2.2979 3.2828 3.2828 3.3033 3.3033 3.6290 3.6290 5.8712 5.8712 6.0067 6.0067 6.3394 6.3394 7.0632 7.0632 8.6059 8.6059 13.5374 13.5374 14.8201 14.8201 14.8634 14.8634 15.2518 15.2518 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 0.1598 0.1598 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 ( 4095 PWs) bands (ev): -77.0418 -77.0418 -45.8689 -45.8689 -41.4048 -41.4048 -41.4048 -41.4048 -18.3849 -18.3849 -15.8013 -15.8013 -15.7237 -15.7237 -15.7146 -15.7146 -3.2382 -3.2382 -2.4520 -2.4520 -2.3716 -2.3716 0.6390 0.6390 0.8038 0.8038 0.8138 0.8138 1.9689 1.9689 2.2017 2.2017 2.2061 2.2061 3.4205 3.4205 3.4480 3.4480 3.5242 3.5242 5.9472 5.9472 5.9725 5.9725 6.2393 6.2393 7.9363 7.9363 7.9383 7.9383 13.1639 13.1639 14.4060 14.4060 14.4644 14.4644 16.1718 16.1719 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 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 4090 PWs) bands (ev): -77.0418 -77.0418 -45.8690 -45.8690 -41.4053 -41.4053 -41.4047 -41.4047 -18.3800 -18.3800 -15.7764 -15.7764 -15.7217 -15.7217 -15.7115 -15.7115 -3.2699 -3.2699 -2.4854 -2.4854 -2.4240 -2.4240 0.4077 0.4077 0.7368 0.7368 0.8108 0.8108 1.9327 1.9327 2.1260 2.1260 2.2054 2.2054 3.4496 3.4496 3.5100 3.5100 3.5696 3.5696 5.9962 5.9962 6.0868 6.0868 6.3341 6.3341 7.9328 7.9328 8.3559 8.3559 13.5298 13.5298 14.0812 14.0812 14.2030 14.2030 16.3692 16.3694 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 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 4104 PWs) bands (ev): -77.0418 -77.0418 -45.8691 -45.8691 -41.4055 -41.4055 -41.4050 -41.4050 -18.3760 -18.3760 -15.7473 -15.7473 -15.7202 -15.7202 -15.7099 -15.7099 -3.3086 -3.3086 -2.5281 -2.5281 -2.4846 -2.4846 0.3305 0.3305 0.5311 0.5311 0.7854 0.7854 1.9412 1.9412 2.1178 2.1178 2.1348 2.1348 3.5233 3.5233 3.5481 3.5481 3.6367 3.6367 6.0925 6.0925 6.1532 6.1532 6.4142 6.4142 8.1295 8.1295 8.6065 8.6065 13.5706 13.5706 13.9210 13.9210 13.9808 13.9808 16.3238 16.3239 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 4032 PWs) bands (ev): -77.0417 -77.0417 -45.8692 -45.8692 -41.4055 -41.4055 -41.4055 -41.4055 -18.3726 -18.3726 -15.7271 -15.7271 -15.7080 -15.7080 -15.7080 -15.7080 -3.3543 -3.3543 -2.5672 -2.5672 -2.5672 -2.5672 0.2671 0.2671 0.5327 0.5327 0.5327 0.5327 2.0345 2.0345 2.0742 2.0742 2.0742 2.0742 3.6173 3.6173 3.6488 3.6488 3.6488 3.6488 6.2045 6.2045 6.2045 6.2045 6.4809 6.4809 8.6072 8.6072 8.6072 8.6072 13.5285 13.5285 13.6381 13.6381 13.6381 13.6381 16.2391 16.2391 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 0.0000 0.0000 the Fermi energy is 7.0406 ev ! total energy = -465.00569372 Ry Harris-Foulkes estimate = -465.00569372 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -254.60078003 Ry hartree contribution = 150.77207683 Ry xc contribution = -78.97270959 Ry ewald contribution = -282.20421607 Ry smearing contrib. (-TS) = -0.00006486 Ry convergence has been achieved in 8 iterations Writing output data file RbPdF3.save init_run : 0.91s CPU 1.06s WALL ( 1 calls) electrons : 21.99s CPU 22.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.64s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 17.74s CPU 18.06s WALL ( 9 calls) sum_band : 3.46s CPU 3.52s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.74s CPU 0.80s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 380 calls) cegterg : 17.14s CPU 17.38s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.43s WALL ( 180 calls) addusdens : 0.79s CPU 0.80s WALL ( 9 calls) Called by *egterg: h_psi : 10.87s CPU 11.09s WALL ( 777 calls) s_psi : 0.50s CPU 0.50s WALL ( 777 calls) g_psi : 0.04s CPU 0.02s WALL ( 577 calls) cdiaghg : 4.58s CPU 4.59s WALL ( 737 calls) cegterg:over : 0.58s CPU 0.54s WALL ( 577 calls) cegterg:upda : 0.42s CPU 0.46s WALL ( 577 calls) cegterg:last : 0.17s CPU 0.17s WALL ( 180 calls) cdiaghg:chol : 0.26s CPU 0.27s WALL ( 737 calls) cdiaghg:inve : 0.21s CPU 0.17s WALL ( 737 calls) cdiaghg:para : 0.32s CPU 0.27s WALL ( 1474 calls) Called by h_psi: h_psi:vloc : 9.68s CPU 9.83s WALL ( 777 calls) h_psi:vnl : 1.16s CPU 1.23s WALL ( 777 calls) add_vuspsi : 0.48s CPU 0.57s WALL ( 777 calls) General routines calbec : 0.86s CPU 0.84s WALL ( 957 calls) fft : 0.12s CPU 0.10s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 10.66s CPU 10.79s WALL ( 131224 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.39s CPU 4.30s WALL ( 131569 calls) PWSCF : 26.02s CPU 28.62s WALL This run was terminated on: 17:48:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=