Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:47: 8 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 77 33 9 3073 867 137 Max 78 34 10 3076 882 142 Sum 2785 1201 357 110699 31463 5041 bravais-lattice index = 14 lattice parameter (alat) = 8.0181 a.u. unit-cell volume = 515.4845 (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)= 8.018107 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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) K 9.00 39.09830 K( 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: 110699 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 31463 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 236, 58) NL pseudopotentials 0.20 Mb ( 118, 110) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3076) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 236, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.19 Mb ( 110, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.98079, renormalised to 48.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 62.0 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 = 7.24E-04, avg # of iterations = 1.4 total cpu time spent up to now is 8.2 secs total energy = -464.45841727 Ry Harris-Foulkes estimate = -464.68663916 Ry estimated scf accuracy < 0.33653570 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-04, avg # of iterations = 4.5 total cpu time spent up to now is 11.2 secs total energy = -464.49548189 Ry Harris-Foulkes estimate = -464.68379020 Ry estimated scf accuracy < 0.38983534 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.4 secs total energy = -464.58208966 Ry Harris-Foulkes estimate = -464.59766956 Ry estimated scf accuracy < 0.03298283 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-05, avg # of iterations = 2.2 total cpu time spent up to now is 15.5 secs total energy = -464.58958778 Ry Harris-Foulkes estimate = -464.59015370 Ry estimated scf accuracy < 0.00183500 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-06, avg # of iterations = 4.5 total cpu time spent up to now is 18.1 secs total energy = -464.58989408 Ry Harris-Foulkes estimate = -464.58989410 Ry estimated scf accuracy < 0.00000820 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.3 total cpu time spent up to now is 20.9 secs total energy = -464.58990012 Ry Harris-Foulkes estimate = -464.58989953 Ry estimated scf accuracy < 0.00000060 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 23.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -77.3096 -77.3096 -46.1416 -46.1416 -41.6791 -41.6791 -41.6791 -41.6791 -22.5135 -22.5135 -16.5338 -16.5338 -16.2070 -16.2070 -16.2070 -16.2070 -6.1602 -6.1602 -5.8951 -5.8951 -5.8951 -5.8951 1.2132 1.2132 1.2931 1.2931 1.2931 1.2931 2.7438 2.7438 2.7438 2.7438 2.7731 2.7731 2.7873 2.7873 2.8544 2.8544 2.8544 2.8544 4.6048 4.6048 4.6048 4.6048 4.9524 4.9524 5.5553 5.5553 5.5553 5.5553 9.5205 9.5205 13.4137 13.4137 13.4137 13.4137 15.7158 15.7165 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 ( 3927 PWs) bands (ev): -77.3096 -77.3096 -46.1418 -46.1418 -41.6797 -41.6797 -41.6790 -41.6790 -22.5110 -22.5110 -16.5090 -16.5090 -16.2060 -16.2060 -16.2037 -16.2037 -6.1583 -6.1583 -5.8963 -5.8963 -5.8897 -5.8897 0.8921 0.8921 1.2630 1.2630 1.3111 1.3111 2.5454 2.5454 2.5484 2.5484 2.5849 2.5849 2.7153 2.7153 2.7760 2.7760 2.8105 2.8105 4.6620 4.6620 4.8871 4.8871 5.1427 5.1427 5.5650 5.5650 6.0816 6.0816 9.9637 9.9637 13.5837 13.5837 13.5886 13.5886 15.9622 15.9623 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 ( 3940 PWs) bands (ev): -77.3096 -77.3096 -46.1421 -46.1421 -41.6810 -41.6810 -41.6790 -41.6790 -22.5061 -22.5061 -16.4637 -16.4637 -16.2041 -16.2041 -16.1921 -16.1921 -6.1550 -6.1550 -5.8981 -5.8981 -5.8788 -5.8788 0.2173 0.2173 1.3170 1.3170 1.3624 1.3624 2.1903 2.1903 2.2444 2.2444 2.2505 2.2505 2.6394 2.6394 2.7426 2.7426 2.7760 2.7760 4.7001 4.7001 5.3255 5.3255 5.4569 5.4569 5.6475 5.6475 6.7993 6.7993 11.1387 11.1387 13.5436 13.5436 13.9579 13.9579 15.4913 15.4927 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 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3948 PWs) bands (ev): -77.3096 -77.3096 -46.1422 -46.1422 -41.6817 -41.6817 -41.6790 -41.6790 -22.5037 -22.5037 -16.4438 -16.4438 -16.2031 -16.2031 -16.1829 -16.1829 -6.1536 -6.1536 -5.8988 -5.8988 -5.8734 -5.8734 -0.0848 -0.0848 1.3608 1.3608 1.4020 1.4020 2.0224 2.0224 2.0823 2.0823 2.1470 2.1470 2.6027 2.6027 2.7277 2.7277 2.7610 2.7610 4.7100 4.7100 5.5093 5.5093 5.5162 5.5162 5.7798 5.7798 7.0670 7.0670 12.5357 12.5357 12.5644 12.5644 14.1542 14.1542 15.4240 15.4312 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 ( 3930 PWs) bands (ev): -77.3095 -77.3095 -46.1419 -46.1419 -41.6800 -41.6800 -41.6794 -41.6794 -22.5087 -22.5087 -16.4827 -16.4827 -16.2043 -16.2043 -16.2018 -16.2018 -6.1589 -6.1589 -5.9004 -5.9004 -5.8858 -5.8858 0.8763 0.8763 0.9325 0.9325 1.3088 1.3088 2.1447 2.1447 2.5017 2.5017 2.5927 2.5927 2.6282 2.6282 2.6512 2.6512 2.8266 2.8266 4.8721 4.8721 4.9941 4.9941 5.2830 5.2830 5.8154 5.8154 6.3922 6.3922 10.3500 10.3500 13.7347 13.7347 13.7896 13.7896 15.3851 15.3851 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 ( 3945 PWs) bands (ev): -77.3095 -77.3095 -46.1422 -46.1422 -41.6812 -41.6812 -41.6794 -41.6794 -22.5041 -22.5041 -16.4337 -16.4337 -16.2018 -16.2018 -16.1921 -16.1921 -6.1602 -6.1602 -5.9061 -5.9061 -5.8803 -5.8803 0.2176 0.2176 0.9351 0.9351 1.3665 1.3665 1.7324 1.7324 2.1956 2.1956 2.4457 2.4457 2.5515 2.5515 2.6253 2.6253 2.8469 2.8469 4.9539 4.9539 5.3680 5.3680 5.6034 5.6034 5.9072 5.9072 7.0999 7.0999 11.4164 11.4164 13.7385 13.7385 14.1401 14.1401 15.2688 15.2689 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 ( 3966 PWs) bands (ev): -77.3096 -77.3096 -46.1424 -46.1424 -41.6819 -41.6819 -41.6794 -41.6794 -22.5018 -22.5018 -16.4120 -16.4120 -16.2007 -16.2007 -16.1839 -16.1839 -6.1609 -6.1609 -5.9088 -5.9088 -5.8776 -5.8776 -0.0876 -0.0876 0.9579 0.9579 1.4128 1.4128 1.5703 1.5703 2.0302 2.0302 2.3883 2.3883 2.5329 2.5329 2.6177 2.6177 2.8341 2.8341 4.9658 4.9658 5.5482 5.5482 5.7494 5.7494 5.9423 5.9423 7.3843 7.3843 12.7056 12.7056 12.8179 12.8179 14.3523 14.3523 15.2842 15.2843 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 ( 3922 PWs) bands (ev): -77.3095 -77.3095 -46.1425 -46.1425 -41.6820 -41.6820 -41.6799 -41.6799 -22.5002 -22.5002 -16.3757 -16.3757 -16.1978 -16.1978 -16.1887 -16.1887 -6.1713 -6.1713 -5.9248 -5.9248 -5.8792 -5.8792 0.1680 0.1680 0.2768 0.2768 1.3101 1.3101 1.4413 1.4413 2.1191 2.1191 2.2316 2.2316 2.4787 2.4787 2.5456 2.5456 3.0593 3.0593 5.3004 5.3004 5.4709 5.4709 5.8399 5.8399 6.1309 6.1309 7.8081 7.8081 12.2198 12.2198 14.0168 14.0168 14.5172 14.5172 15.0006 15.0008 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 ( 3958 PWs) bands (ev): -77.3095 -77.3095 -46.1427 -46.1427 -41.6825 -41.6825 -41.6800 -41.6800 -22.4982 -22.4982 -16.3486 -16.3486 -16.1967 -16.1967 -16.1837 -16.1837 -6.1772 -6.1772 -5.9347 -5.9347 -5.8777 -5.8777 -0.1041 -0.1041 0.2390 0.2390 1.1558 1.1558 1.5046 1.5046 1.9842 1.9842 2.1662 2.1662 2.4765 2.4765 2.5400 2.5400 3.1186 3.1186 5.3569 5.3569 5.6037 5.6037 5.9692 5.9692 6.1801 6.1801 8.1348 8.1348 13.1064 13.1064 13.5835 13.5835 14.7703 14.7703 14.9628 14.9628 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 ( 3932 PWs) bands (ev): -77.3095 -77.3095 -46.1429 -46.1429 -41.6829 -41.6829 -41.6802 -41.6802 -22.4963 -22.4963 -16.3176 -16.3176 -16.1960 -16.1960 -16.1812 -16.1812 -6.1860 -6.1860 -5.9482 -5.9482 -5.8762 -5.8762 -0.1776 -0.1776 -0.0060 -0.0060 1.0039 1.0039 1.5933 1.5933 1.9476 1.9476 1.9779 1.9779 2.4988 2.4988 2.5366 2.5366 3.2095 3.2095 5.4842 5.4842 5.6666 5.6666 6.0830 6.0830 6.2386 6.2386 8.4987 8.4987 13.4201 13.4201 14.3652 14.3652 14.7080 14.7080 14.7784 14.7784 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 ( 3929 PWs) bands (ev): -77.3095 -77.3095 -46.1421 -46.1421 -41.6800 -41.6800 -41.6800 -41.6800 -22.5066 -22.5066 -16.4550 -16.4550 -16.2031 -16.2031 -16.1995 -16.1995 -6.1620 -6.1620 -5.9070 -5.9070 -5.8845 -5.8845 0.8655 0.8655 0.9332 0.9332 0.9543 0.9543 2.0897 2.0897 2.1721 2.1721 2.2149 2.2149 2.7351 2.7351 2.7639 2.7639 2.8676 2.8676 5.0522 5.0522 5.1049 5.1049 5.3787 5.3787 6.3899 6.3899 6.3957 6.3957 10.6903 10.6903 13.9310 13.9310 13.9351 13.9351 15.3257 15.3257 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 ( 3943 PWs) bands (ev): -77.3095 -77.3095 -46.1424 -46.1424 -41.6813 -41.6813 -41.6800 -41.6800 -22.5023 -22.5023 -16.4030 -16.4030 -16.2000 -16.2000 -16.1913 -16.1913 -6.1679 -6.1679 -5.9157 -5.9157 -5.8864 -5.8864 0.2191 0.2191 0.9281 0.9281 0.9756 0.9756 1.6790 1.6790 1.8570 1.8570 2.1703 2.1703 2.7163 2.7163 2.7557 2.7557 2.9000 2.9000 5.1424 5.1424 5.4440 5.4440 5.6670 5.6670 6.3926 6.3926 7.2266 7.2266 11.6551 11.6551 13.9160 13.9160 14.2779 14.2779 15.2082 15.2082 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 ( 3938 PWs) bands (ev): -77.3095 -77.3095 -46.1425 -46.1425 -41.6820 -41.6820 -41.6799 -41.6799 -22.5001 -22.5001 -16.3798 -16.3798 -16.1985 -16.1985 -16.1839 -16.1839 -6.1707 -6.1707 -5.9190 -5.9190 -5.8884 -5.8884 -0.0890 -0.0890 0.9565 0.9565 0.9981 0.9981 1.5071 1.5071 1.7207 1.7207 2.1727 2.1727 2.6909 2.6909 2.7477 2.7477 2.8941 2.8941 5.1573 5.1573 5.6153 5.6153 5.8239 5.8239 6.3916 6.3916 7.5458 7.5458 12.8193 12.8193 13.0419 13.0419 14.5565 14.5565 14.9377 14.9377 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 ( 3942 PWs) bands (ev): -77.3095 -77.3095 -46.1427 -46.1427 -41.6819 -41.6819 -41.6806 -41.6806 -22.4985 -22.4985 -16.3433 -16.3433 -16.1964 -16.1964 -16.1870 -16.1870 -6.1834 -6.1834 -5.9354 -5.9354 -5.8975 -5.8975 0.1723 0.1723 0.2802 0.2802 0.9942 0.9942 1.3447 1.3447 1.7961 1.7961 1.8331 1.8331 2.7660 2.7660 2.8064 2.8064 3.0638 3.0638 5.4384 5.4384 5.5648 5.5648 5.8670 5.8670 6.7680 6.7680 7.8056 7.8056 12.3577 12.3577 14.1534 14.1534 14.3848 14.3848 15.0672 15.0672 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 0.9991 0.9991 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 ( 3948 PWs) bands (ev): -77.3095 -77.3095 -46.1429 -46.1429 -41.6825 -41.6825 -41.6807 -41.6807 -22.4967 -22.4967 -16.3155 -16.3155 -16.1947 -16.1947 -16.1822 -16.1822 -6.1913 -6.1913 -5.9456 -5.9456 -5.9027 -5.9027 -0.1034 -0.1034 0.2440 0.2440 1.0261 1.0261 1.1994 1.1994 1.6701 1.6701 1.8238 1.8238 2.7752 2.7752 2.8051 2.8051 3.1223 3.1223 5.4909 5.4909 5.6932 5.6932 5.9926 5.9926 6.8159 6.8159 8.1430 8.1430 13.1473 13.1473 13.6443 13.6443 14.5132 14.5132 14.9265 14.9265 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 0.9715 0.9715 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 ( 3948 PWs) bands (ev): -77.3095 -77.3095 -46.1430 -46.1430 -41.6829 -41.6829 -41.6809 -41.6809 -22.4949 -22.4949 -16.2841 -16.2841 -16.1936 -16.1936 -16.1792 -16.1792 -6.2021 -6.2021 -5.9601 -5.9601 -5.9078 -5.9078 -0.1761 -0.1761 -0.0047 -0.0047 1.0610 1.0610 1.0640 1.0640 1.6617 1.6617 1.6954 1.6954 2.7880 2.7880 2.8183 2.8183 3.2126 3.2126 5.6129 5.6129 5.7521 5.7521 6.1008 6.1008 6.8902 6.8902 8.4987 8.4987 13.4190 13.4190 14.2401 14.2401 14.3052 14.3052 14.6486 14.6487 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 0.1263 0.1263 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 ( 3953 PWs) bands (ev): -77.3095 -77.3095 -46.1430 -46.1430 -41.6819 -41.6819 -41.6819 -41.6819 -22.4952 -22.4952 -16.2792 -16.2792 -16.1929 -16.1929 -16.1825 -16.1825 -6.2082 -6.2082 -5.9573 -5.9573 -5.9325 -5.9325 0.1354 0.1354 0.2824 0.2824 0.2939 0.2939 1.3472 1.3472 1.4714 1.4714 1.5131 1.5131 2.9907 2.9907 3.0162 3.0162 3.1021 3.1021 5.6874 5.6874 5.7175 5.7175 5.9861 5.9861 7.7982 7.7982 7.8008 7.8008 12.7804 12.7804 14.0717 14.0717 14.1220 14.1220 15.4449 15.4449 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 ( 3934 PWs) bands (ev): -77.3095 -77.3095 -46.1432 -46.1432 -41.6825 -41.6825 -41.6818 -41.6818 -22.4936 -22.4936 -16.2493 -16.2493 -16.1903 -16.1903 -16.1784 -16.1784 -6.2208 -6.2208 -5.9690 -5.9690 -5.9487 -5.9487 -0.1149 -0.1149 0.2215 0.2215 0.2929 0.2929 1.2530 1.2530 1.3678 1.3678 1.4878 1.4878 3.0278 3.0278 3.0791 3.0791 3.1501 3.1501 5.7381 5.7381 5.8377 5.8377 6.0872 6.0872 7.7957 7.7957 8.2370 8.2370 13.2724 13.2724 13.6772 13.6772 13.9556 13.9557 15.5166 15.5166 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 ( 3960 PWs) bands (ev): -77.3095 -77.3095 -46.1433 -46.1433 -41.6828 -41.6828 -41.6822 -41.6822 -22.4921 -22.4921 -16.2181 -16.2181 -16.1870 -16.1870 -16.1752 -16.1752 -6.2361 -6.2361 -5.9838 -5.9838 -5.9675 -5.9675 -0.1892 -0.1892 -0.0021 -0.0021 0.2690 0.2690 1.1816 1.1816 1.3444 1.3444 1.3806 1.3806 3.0991 3.0991 3.1241 3.1241 3.2201 3.2201 5.8403 5.8403 5.9060 5.9060 6.1723 6.1723 8.0015 8.0015 8.4997 8.4997 13.4103 13.4103 13.6382 13.6382 13.6989 13.6989 15.4310 15.4310 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 ( 3912 PWs) bands (ev): -77.3095 -77.3095 -46.1435 -46.1435 -41.6828 -41.6828 -41.6828 -41.6828 -22.4907 -22.4907 -16.1951 -16.1951 -16.1731 -16.1731 -16.1731 -16.1731 -6.2541 -6.2541 -5.9956 -5.9956 -5.9956 -5.9956 -0.2514 -0.2514 -0.0005 -0.0005 -0.0005 -0.0005 1.2273 1.2273 1.2273 1.2273 1.2768 1.2768 3.2006 3.2006 3.2322 3.2322 3.2322 3.2322 5.9592 5.9592 5.9592 5.9592 6.2414 6.2414 8.5002 8.5002 8.5002 8.5002 13.3467 13.3467 13.4535 13.4535 13.4535 13.4535 15.9644 15.9644 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 6.8639 ev ! total energy = -464.58990023 Ry Harris-Foulkes estimate = -464.58990022 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.81516624 Ry hartree contribution = 152.72532245 Ry xc contribution = -70.89709764 Ry ewald contribution = -285.60290461 Ry smearing contrib. (-TS) = -0.00005420 Ry convergence has been achieved in 7 iterations Writing output data file KPdF3.save init_run : 1.08s CPU 1.17s WALL ( 1 calls) electrons : 18.84s CPU 19.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.61s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 15.22s CPU 15.79s WALL ( 8 calls) sum_band : 2.94s CPU 2.99s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.66s CPU 0.69s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.05s WALL ( 340 calls) cegterg : 14.71s CPU 14.94s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.38s WALL ( 160 calls) addusdens : 0.68s CPU 0.68s WALL ( 8 calls) Called by *egterg: h_psi : 9.10s CPU 9.32s WALL ( 712 calls) s_psi : 0.45s CPU 0.44s WALL ( 712 calls) g_psi : 0.01s CPU 0.02s WALL ( 532 calls) cdiaghg : 4.15s CPU 4.24s WALL ( 672 calls) cegterg:over : 0.46s CPU 0.45s WALL ( 532 calls) cegterg:upda : 0.39s CPU 0.38s WALL ( 532 calls) cegterg:last : 0.16s CPU 0.14s WALL ( 160 calls) cdiaghg:chol : 0.21s CPU 0.24s WALL ( 672 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 672 calls) cdiaghg:para : 0.30s CPU 0.25s WALL ( 1344 calls) Called by h_psi: h_psi:vloc : 8.10s CPU 8.23s WALL ( 712 calls) h_psi:vnl : 0.96s CPU 1.06s WALL ( 712 calls) add_vuspsi : 0.46s CPU 0.51s WALL ( 712 calls) General routines calbec : 0.65s CPU 0.71s WALL ( 872 calls) fft : 0.06s CPU 0.08s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 8.90s CPU 9.08s WALL ( 116812 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.31s CPU 3.44s WALL ( 117118 calls) PWSCF : 22.90s CPU 25.53s WALL This run was terminated on: 17:47:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=