Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:46 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 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 78 34 9 3157 892 141 Max 79 35 10 3159 910 146 Sum 2837 1225 357 113705 32423 5185 bravais-lattice index = 14 lattice parameter (alat) = 8.0880 a.u. unit-cell volume = 529.0879 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 8.088027 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 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 O 6.00 15.99940 O( 1.00) Pd 18.00 106.42000 Pd( 1.00) 48 Sym. Ops., with inversion, found (36 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -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 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 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 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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: 113705 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 32423 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 240, 100) NL pseudopotentials 0.30 Mb ( 120, 164) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3158) G-vector shells 0.00 Mb ( 599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 240, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.50 Mb ( 164, 2, 100) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.99847, renormalised to 84.00000 Starting wfc are 96 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.8 secs per-process dynamical memory: 33.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 1.2 total cpu time spent up to now is 10.3 secs total energy = -1102.30486837 Ry Harris-Foulkes estimate = -1102.56952290 Ry estimated scf accuracy < 0.41652467 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-04, avg # of iterations = 3.5 total cpu time spent up to now is 15.5 secs total energy = -1102.37351796 Ry Harris-Foulkes estimate = -1102.53612459 Ry estimated scf accuracy < 0.30533000 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 3.0 total cpu time spent up to now is 19.8 secs total energy = -1102.44215713 Ry Harris-Foulkes estimate = -1102.45734799 Ry estimated scf accuracy < 0.03090060 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 3.3 total cpu time spent up to now is 24.5 secs total energy = -1102.44956224 Ry Harris-Foulkes estimate = -1102.45181385 Ry estimated scf accuracy < 0.00535426 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-06, avg # of iterations = 2.1 total cpu time spent up to now is 29.0 secs total energy = -1102.45053980 Ry Harris-Foulkes estimate = -1102.45053728 Ry estimated scf accuracy < 0.00001994 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 3.5 total cpu time spent up to now is 34.6 secs total energy = -1102.45055070 Ry Harris-Foulkes estimate = -1102.45055095 Ry estimated scf accuracy < 0.00000103 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.4 total cpu time spent up to now is 38.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3959 PWs) bands (ev): -67.8957 -67.8957 -67.8745 -67.8745 -67.8745 -67.8745 -67.8745 -67.8745 -36.8085 -36.8085 -36.7755 -36.7755 -36.7755 -36.7755 -36.7063 -36.7063 -32.6109 -32.6109 -32.5138 -32.5138 -32.4942 -32.4942 -32.4942 -32.4942 -32.0136 -32.0136 -32.0136 -32.0136 -31.9538 -31.9538 -31.9538 -31.9538 -5.2418 -5.2418 -3.5398 -3.5398 7.1713 7.1713 7.1713 7.1713 7.2302 7.2302 10.9777 10.9777 11.0868 11.0868 11.0868 11.0868 11.1430 11.1430 12.1342 12.1342 12.1342 12.1342 12.3767 12.3767 12.4836 12.4836 12.4836 12.4836 14.4654 14.4654 14.4654 14.4654 14.8283 14.8283 14.8963 14.8963 14.8963 14.8963 15.0843 15.0843 15.2741 15.2741 15.2741 15.2741 15.7519 15.7519 15.7519 15.7519 16.0662 16.0662 18.7531 18.7531 18.7531 18.7531 18.7561 18.7561 18.7561 18.7561 18.9816 18.9816 19.5208 19.5208 27.0253 27.0253 27.0724 27.0725 27.0725 27.0725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 4020 PWs) bands (ev): -67.8943 -67.8943 -67.8760 -67.8760 -67.8746 -67.8746 -67.8746 -67.8746 -36.8049 -36.8049 -36.7770 -36.7770 -36.7723 -36.7723 -36.7117 -36.7117 -32.6035 -32.6035 -32.5159 -32.5159 -32.4979 -32.4979 -32.4943 -32.4943 -32.0120 -32.0120 -32.0113 -32.0113 -31.9575 -31.9575 -31.9567 -31.9567 -5.1407 -5.1407 -3.6708 -3.6708 7.3062 7.3062 7.3332 7.3332 7.4132 7.4132 10.5420 10.5420 10.5487 10.5487 10.6164 10.6164 11.2295 11.2295 12.2631 12.2631 12.5009 12.5009 12.5104 12.5104 12.8909 12.8909 12.9241 12.9241 14.4506 14.4506 14.4925 14.4925 14.7263 14.7263 14.9066 14.9066 14.9400 14.9400 14.9761 14.9761 15.2865 15.2865 15.3174 15.3174 15.4297 15.4297 15.6754 15.6754 15.9068 15.9068 16.9802 16.9802 18.5719 18.5719 18.7211 18.7211 19.5345 19.5345 19.7243 19.7243 20.4965 20.4965 25.7023 25.7023 26.4440 26.4440 26.8550 26.8551 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 4048 PWs) bands (ev): -67.8905 -67.8905 -67.8799 -67.8799 -67.8746 -67.8746 -67.8746 -67.8746 -36.7964 -36.7964 -36.7812 -36.7812 -36.7621 -36.7621 -36.7262 -36.7262 -32.5835 -32.5835 -32.5305 -32.5305 -32.4997 -32.4997 -32.4952 -32.4952 -32.0078 -32.0078 -32.0061 -32.0061 -31.9653 -31.9653 -31.9636 -31.9636 -4.8571 -4.8571 -4.0130 -4.0130 7.6629 7.6629 7.6961 7.6961 7.9802 7.9802 9.6935 9.6935 9.7212 9.7212 9.7861 9.7861 11.7726 11.7726 12.5774 12.5774 12.6777 12.6777 13.0489 13.0489 13.5668 13.5668 13.5718 13.5718 14.1486 14.1486 14.2248 14.2248 14.4166 14.4166 14.7228 14.7228 14.7635 14.7635 14.8491 14.8491 15.1442 15.1442 15.3850 15.3850 15.4865 15.4865 15.6437 15.6437 15.7696 15.7696 15.7795 15.7795 18.1665 18.1665 18.2786 18.2786 20.2536 20.2536 21.1403 21.1403 21.3233 21.3233 24.8339 24.8339 25.8673 25.8674 26.4784 26.4820 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 4068 PWs) bands (ev): -67.8852 -67.8852 -67.8852 -67.8852 -67.8746 -67.8746 -67.8746 -67.8746 -36.7879 -36.7879 -36.7879 -36.7879 -36.7451 -36.7451 -36.7451 -36.7451 -32.5565 -32.5565 -32.5565 -32.5565 -32.4973 -32.4973 -32.4973 -32.4973 -32.0039 -32.0039 -32.0039 -32.0039 -31.9689 -31.9689 -31.9689 -31.9689 -4.4494 -4.4494 -4.4494 -4.4494 7.9588 7.9588 7.9588 7.9588 8.7938 8.7938 8.7938 8.7938 9.2971 9.2971 9.2971 9.2971 12.4007 12.4007 12.4007 12.4007 13.2733 13.2733 13.2733 13.2733 13.5706 13.5706 13.5706 13.5706 14.1212 14.1212 14.1212 14.1212 14.4596 14.4596 14.4596 14.4596 14.6059 14.6059 14.6059 14.6059 14.9345 14.9345 14.9345 14.9345 15.5114 15.5114 15.5114 15.5114 16.0251 16.0251 16.0251 16.0251 17.9505 17.9505 17.9505 17.9505 20.9592 20.9592 20.9592 20.9592 22.9820 22.9820 22.9820 22.9820 26.2704 26.2704 26.2704 26.2704 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 4046 PWs) bands (ev): -67.8930 -67.8930 -67.8761 -67.8761 -67.8757 -67.8757 -67.8747 -67.8747 -36.8016 -36.8016 -36.7760 -36.7760 -36.7718 -36.7718 -36.7167 -36.7167 -32.5976 -32.5976 -32.5165 -32.5165 -32.5068 -32.5068 -32.4895 -32.4895 -32.0150 -32.0150 -32.0054 -32.0054 -31.9646 -31.9646 -31.9549 -31.9549 -5.0514 -5.0514 -3.7807 -3.7807 7.3064 7.3064 7.4468 7.4468 7.7274 7.7274 9.9680 9.9680 10.2570 10.2570 10.5885 10.5885 11.3966 11.3966 12.3574 12.3574 12.6124 12.6124 12.6815 12.6815 13.0640 13.0640 13.2096 13.2096 14.4149 14.4149 14.4781 14.4781 14.6709 14.6709 14.7597 14.7597 14.9905 14.9905 15.0915 15.0915 15.1674 15.1674 15.2619 15.2619 15.3789 15.3789 15.4277 15.4277 15.7572 15.7572 16.9804 16.9804 17.9668 17.9668 18.4748 18.4748 19.8964 19.8964 20.3847 20.3847 20.8693 20.8693 24.9999 24.9999 25.3789 25.3789 26.7544 26.7545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 4039 PWs) bands (ev): -67.8894 -67.8894 -67.8796 -67.8796 -67.8756 -67.8756 -67.8749 -67.8749 -36.7941 -36.7941 -36.7789 -36.7789 -36.7633 -36.7633 -36.7300 -36.7300 -32.5818 -32.5818 -32.5304 -32.5304 -32.5088 -32.5088 -32.4869 -32.4869 -32.0144 -32.0144 -31.9994 -31.9994 -31.9728 -31.9728 -31.9578 -31.9578 -4.8017 -4.8017 -4.0707 -4.0707 7.5482 7.5482 7.7454 7.7454 8.3119 8.3119 9.2488 9.2488 9.6436 9.6436 10.0297 10.0297 11.9097 11.9097 12.6430 12.6430 12.7559 12.7559 13.1325 13.1325 13.4123 13.4123 13.6737 13.6737 14.0750 14.0750 14.2333 14.2333 14.3131 14.3131 14.6169 14.6169 14.7732 14.7732 14.9346 14.9346 15.1175 15.1175 15.1852 15.1852 15.4554 15.4554 15.6146 15.6146 15.7726 15.7726 16.1761 16.1761 17.8892 17.8892 18.0815 18.0815 20.3690 20.3690 21.1371 21.1371 21.5377 21.5377 23.9980 23.9980 25.0084 25.0084 26.4406 26.4408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 4044 PWs) bands (ev): -67.8845 -67.8845 -67.8845 -67.8845 -67.8752 -67.8752 -67.8752 -67.8752 -36.7883 -36.7883 -36.7829 -36.7829 -36.7502 -36.7502 -36.7449 -36.7449 -32.5669 -32.5669 -32.5457 -32.5457 -32.5076 -32.5076 -32.4864 -32.4864 -32.0127 -32.0127 -31.9981 -31.9981 -31.9752 -31.9752 -31.9606 -31.9606 -4.4467 -4.4467 -4.4457 -4.4457 7.8582 7.8582 7.8861 7.8861 8.7905 8.7905 8.8448 8.8448 9.4114 9.4114 9.4221 9.4221 12.4959 12.4959 12.5245 12.5245 13.2128 13.2128 13.2192 13.2192 13.5398 13.5398 13.5713 13.5713 13.8656 13.8656 13.9977 13.9977 14.4147 14.4147 14.4593 14.4593 14.7344 14.7344 14.8679 14.8679 14.9294 14.9294 14.9704 14.9704 15.5729 15.5729 15.6096 15.6096 15.9814 15.9814 16.0031 16.0031 17.7873 17.7873 17.8218 17.8218 20.9375 20.9375 20.9726 20.9726 22.6240 22.6240 22.6563 22.6563 25.9120 25.9120 25.9971 25.9971 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 4052 PWs) bands (ev): -67.8865 -67.8865 -67.8791 -67.8791 -67.8780 -67.8780 -67.8759 -67.8759 -36.7884 -36.7884 -36.7750 -36.7750 -36.7636 -36.7636 -36.7397 -36.7397 -32.5757 -32.5757 -32.5407 -32.5407 -32.5066 -32.5066 -32.4830 -32.4830 -32.0173 -32.0173 -32.0009 -32.0009 -31.9729 -31.9729 -31.9564 -31.9564 -4.6497 -4.6497 -4.2276 -4.2276 7.5619 7.5619 7.8471 7.8471 8.7731 8.7731 8.8603 8.8603 9.4435 9.4435 9.9825 9.9825 12.2917 12.2917 12.7807 12.7807 12.9744 12.9744 13.2732 13.2732 13.4193 13.4193 13.7429 13.7429 13.8129 13.8129 14.0064 14.0064 14.2193 14.2193 14.4625 14.4625 14.5876 14.5876 14.9387 14.9387 15.0891 15.0891 15.1641 15.1641 15.6043 15.6043 15.7149 15.7149 15.8478 15.8478 16.2444 16.2444 17.5671 17.5671 17.7479 17.7479 20.5852 20.5852 20.9058 20.9058 21.8859 21.8859 22.8970 22.8970 25.2750 25.2750 26.1409 26.1412 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 4066 PWs) bands (ev): -67.8826 -67.8826 -67.8826 -67.8826 -67.8771 -67.8771 -67.8771 -67.8771 -36.7840 -36.7840 -36.7765 -36.7765 -36.7570 -36.7570 -36.7495 -36.7495 -32.5693 -32.5693 -32.5506 -32.5506 -32.5019 -32.5019 -32.4832 -32.4832 -32.0168 -32.0168 -32.0053 -32.0053 -31.9692 -31.9692 -31.9577 -31.9577 -4.4404 -4.4404 -4.4394 -4.4394 7.7355 7.7355 7.7562 7.7562 8.8031 8.8031 8.8402 8.8402 9.6454 9.6454 9.6455 9.6455 12.7282 12.7282 12.7701 12.7701 13.0977 13.0977 13.1168 13.1168 13.6502 13.6502 13.6571 13.6571 13.7508 13.7508 13.8690 13.8690 14.2352 14.2352 14.2603 14.2603 14.7850 14.7850 14.7867 14.7867 14.9298 14.9298 15.0071 15.0071 15.8150 15.8150 15.8439 15.8439 16.0011 16.0011 16.0098 16.0098 17.5295 17.5295 17.5520 17.5520 20.7123 20.7123 20.7735 20.7735 22.1745 22.1745 22.2302 22.2302 25.9540 25.9541 25.9771 25.9773 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 4076 PWs) bands (ev): -67.8807 -67.8807 -67.8807 -67.8807 -67.8791 -67.8791 -67.8791 -67.8791 -36.7773 -36.7773 -36.7773 -36.7773 -36.7564 -36.7564 -36.7564 -36.7564 -32.5626 -32.5626 -32.5626 -32.5626 -32.4894 -32.4894 -32.4894 -32.4894 -32.0140 -32.0140 -32.0140 -32.0140 -31.9611 -31.9611 -31.9611 -31.9611 -4.4367 -4.4367 -4.4367 -4.4367 7.6974 7.6974 7.6974 7.6974 8.8137 8.8137 8.8137 8.8137 9.7516 9.7516 9.7516 9.7516 12.8591 12.8591 12.8591 12.8591 13.0822 13.0822 13.0822 13.0822 13.7569 13.7569 13.7569 13.7569 13.9136 13.9136 13.9136 13.9136 14.0459 14.0459 14.0459 14.0459 14.6902 14.6902 14.6902 14.6902 14.8702 14.8702 14.8702 14.8702 15.9733 15.9733 15.9733 15.9733 16.0508 16.0508 16.0508 16.0508 17.4270 17.4270 17.4270 17.4270 20.5494 20.5494 20.5494 20.5494 22.0932 22.0932 22.0932 22.0932 25.8363 25.8363 25.8363 25.8363 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 4025 PWs) bands (ev): -67.8918 -67.8918 -67.8763 -67.8763 -67.8757 -67.8757 -67.8757 -67.8757 -36.7988 -36.7988 -36.7738 -36.7738 -36.7724 -36.7724 -36.7211 -36.7211 -32.5934 -32.5934 -32.5177 -32.5177 -32.5128 -32.5128 -32.4854 -32.4854 -32.0172 -32.0172 -32.0015 -32.0015 -31.9695 -31.9695 -31.9535 -31.9535 -4.9802 -4.9802 -3.8640 -3.8640 7.3896 7.3896 7.4327 7.4327 8.0358 8.0358 9.5333 9.5333 10.3070 10.3070 10.3325 10.3325 11.5536 11.5536 12.4249 12.4249 12.5038 12.5038 13.1517 13.1517 13.1976 13.1976 13.2819 13.2819 14.3340 14.3340 14.4168 14.4168 14.5837 14.5837 14.6204 14.6204 14.9548 14.9548 15.1014 15.1014 15.1864 15.1864 15.2549 15.2549 15.3117 15.3117 15.4075 15.4075 15.5704 15.5704 17.2926 17.2926 17.4925 17.4925 18.3037 18.3037 20.0681 20.0681 20.9193 20.9193 20.9223 20.9223 24.2408 24.2408 25.3242 25.3242 25.4148 25.4148 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6551 0.6551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 4047 PWs) bands (ev): -67.8884 -67.8884 -67.8793 -67.8793 -67.8760 -67.8760 -67.8757 -67.8757 -36.7928 -36.7928 -36.7763 -36.7763 -36.7644 -36.7644 -36.7331 -36.7331 -32.5821 -32.5821 -32.5340 -32.5340 -32.5091 -32.5091 -32.4818 -32.4818 -32.0181 -32.0181 -31.9993 -31.9993 -31.9736 -31.9736 -31.9546 -31.9546 -4.7921 -4.7921 -4.0761 -4.0761 7.5609 7.5609 7.6627 7.6627 8.5957 8.5957 8.9238 8.9238 9.8040 9.8040 10.0104 10.0104 11.9930 11.9930 12.6230 12.6230 12.7155 12.7155 13.3107 13.3107 13.5594 13.5594 13.6714 13.6714 14.0056 14.0056 14.1545 14.1545 14.1811 14.1811 14.5210 14.5210 14.7179 14.7179 15.0526 15.0526 15.1538 15.1538 15.2554 15.2554 15.3273 15.3273 15.6016 15.6016 15.6872 15.6872 16.5212 16.5212 17.7301 17.7301 17.9455 17.9455 20.4816 20.4816 21.2539 21.2539 21.3571 21.3571 23.8667 23.8667 24.0407 24.0407 25.2704 25.2704 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 4062 PWs) bands (ev): -67.8841 -67.8841 -67.8837 -67.8837 -67.8760 -67.8760 -67.8757 -67.8757 -36.7890 -36.7890 -36.7788 -36.7788 -36.7535 -36.7535 -36.7454 -36.7454 -32.5726 -32.5726 -32.5456 -32.5456 -32.5067 -32.5067 -32.4810 -32.4810 -32.0171 -32.0171 -32.0013 -32.0013 -31.9725 -31.9725 -31.9566 -31.9566 -4.6325 -4.6325 -4.2477 -4.2477 7.7718 7.7718 7.8258 7.8258 8.4566 8.4566 9.2096 9.2096 9.5247 9.5247 9.5587 9.5587 12.4028 12.4028 12.6513 12.6513 12.9870 12.9870 13.3863 13.3863 13.4325 13.4325 13.7611 13.7611 13.7978 13.7978 14.0020 14.0020 14.1365 14.1365 14.4897 14.4897 14.8433 14.8433 14.9634 14.9634 15.0349 15.0349 15.1271 15.1271 15.2896 15.2896 15.7794 15.7794 15.9404 15.9404 16.1204 16.1204 17.7080 17.7080 17.7573 17.7573 20.8522 20.8522 21.1569 21.1569 21.6523 21.6523 23.3634 23.3634 24.0559 24.0559 25.1906 25.1906 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 4048 PWs) bands (ev): -67.8858 -67.8858 -67.8791 -67.8791 -67.8780 -67.8780 -67.8765 -67.8765 -36.7898 -36.7898 -36.7719 -36.7719 -36.7643 -36.7643 -36.7412 -36.7412 -32.5805 -32.5805 -32.5470 -32.5470 -32.5006 -32.5006 -32.4772 -32.4772 -32.0215 -32.0215 -32.0062 -32.0062 -31.9679 -31.9679 -31.9524 -31.9524 -4.7723 -4.7723 -4.0875 -4.0875 7.5582 7.5582 7.7099 7.7099 8.4264 8.4264 9.1616 9.1616 9.7382 9.7382 10.0113 10.0113 12.2311 12.2311 12.6429 12.6429 12.7335 12.7335 13.4855 13.4855 13.6321 13.6321 13.7731 13.7731 13.8676 13.8676 13.9671 13.9671 14.1034 14.1034 14.4880 14.4880 14.5615 14.5615 14.9617 14.9617 15.1800 15.1800 15.2959 15.2959 15.4317 15.4317 15.5928 15.5928 15.8710 15.8710 16.6659 16.6659 17.5328 17.5328 17.6928 17.6928 20.4399 20.4399 21.0606 21.0606 21.5456 21.5456 22.7812 22.7812 24.1577 24.1577 24.8786 24.8786 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 4066 PWs) bands (ev): -67.8827 -67.8827 -67.8819 -67.8819 -67.8777 -67.8777 -67.8772 -67.8772 -36.7879 -36.7879 -36.7721 -36.7721 -36.7590 -36.7590 -36.7486 -36.7486 -32.5777 -32.5777 -32.5553 -32.5553 -32.4946 -32.4946 -32.4768 -32.4768 -32.0215 -32.0215 -32.0114 -32.0114 -31.9632 -31.9632 -31.9530 -31.9530 -4.7620 -4.7620 -4.0936 -4.0936 7.6543 7.6543 7.6917 7.6917 8.2177 8.2177 9.4576 9.4576 9.7799 9.7799 9.8216 9.8216 12.4564 12.4564 12.6344 12.6344 12.7563 12.7563 13.4019 13.4019 13.5769 13.5769 13.7232 13.7232 13.9446 13.9446 13.9828 13.9828 14.1103 14.1103 14.3502 14.3502 14.7593 14.7593 14.9164 14.9164 15.0287 15.0287 15.2461 15.2461 15.4658 15.4658 15.6801 15.6801 16.2528 16.2528 16.3156 16.3156 17.4594 17.4594 17.6678 17.6678 20.1872 20.1872 21.3111 21.3111 21.4375 21.4375 22.4010 22.4010 24.3513 24.3513 24.8377 24.8377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 4052 PWs) bands (ev): -67.8814 -67.8814 -67.8799 -67.8799 -67.8791 -67.8791 -67.8791 -67.8791 -36.7866 -36.7866 -36.7694 -36.7694 -36.7601 -36.7601 -36.7519 -36.7519 -32.5778 -32.5778 -32.5623 -32.5623 -32.4831 -32.4831 -32.4803 -32.4803 -32.0197 -32.0197 -32.0197 -32.0197 -31.9553 -31.9553 -31.9553 -31.9553 -4.8081 -4.8081 -4.0352 -4.0352 7.6063 7.6063 7.6314 7.6314 8.1302 8.1302 9.5395 9.5395 9.9043 9.9043 9.9528 9.9528 12.5533 12.5533 12.6083 12.6083 12.6407 12.6407 13.4016 13.4016 13.5260 13.5260 13.7844 13.7844 13.8562 13.8562 14.1382 14.1382 14.2537 14.2537 14.3010 14.3010 14.6460 14.6460 14.8162 14.8162 14.9761 14.9761 15.2385 15.2385 15.5642 15.5642 15.7022 15.7022 16.4392 16.4392 16.4584 16.4584 17.3094 17.3094 17.6197 17.6197 19.6890 19.6890 21.5469 21.5469 21.6078 21.6078 21.6602 21.6602 24.7611 24.7611 24.8080 24.8080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3569 0.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 4032 PWs) bands (ev): -67.8840 -67.8840 -67.8794 -67.8794 -67.8779 -67.8779 -67.8779 -67.8779 -36.7917 -36.7917 -36.7664 -36.7664 -36.7651 -36.7651 -36.7450 -36.7450 -32.5870 -32.5870 -32.5595 -32.5595 -32.4870 -32.4870 -32.4701 -32.4701 -32.0269 -32.0269 -32.0165 -32.0165 -31.9580 -31.9580 -31.9475 -31.9475 -4.9262 -4.9262 -3.8983 -3.8983 7.5338 7.5338 7.5768 7.5768 7.9892 7.9892 9.6652 9.6652 10.0544 10.0544 10.0950 10.0950 12.2092 12.2092 12.4532 12.4532 12.5129 12.5129 13.4637 13.4637 13.4723 13.4723 13.7687 13.7687 13.9397 13.9397 14.1883 14.1883 14.2633 14.2633 14.4957 14.4957 14.5343 14.5343 15.1594 15.1594 15.2711 15.2711 15.2850 15.2850 15.3718 15.3718 15.4563 15.4563 16.1704 16.1704 17.2683 17.2683 17.4362 17.4362 17.4754 17.4754 20.5242 20.5242 20.6546 20.6546 20.6563 20.6563 22.5549 22.5549 24.1285 24.1285 24.1610 24.1610 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9192 0.9192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 4050 PWs) bands (ev): -67.8823 -67.8823 -67.8806 -67.8806 -67.8786 -67.8786 -67.8780 -67.8780 -36.7923 -36.7923 -36.7667 -36.7667 -36.7618 -36.7618 -36.7478 -36.7478 -32.5892 -32.5892 -32.5656 -32.5656 -32.4795 -32.4795 -32.4687 -32.4687 -32.0281 -32.0281 -32.0222 -32.0222 -31.9526 -31.9526 -31.9466 -31.9466 -4.9850 -4.9850 -3.8216 -3.8216 7.5244 7.5244 7.5636 7.5636 7.7778 7.7778 9.9768 9.9768 10.0897 10.0897 10.1538 10.1538 12.2637 12.2637 12.3661 12.3661 12.4220 12.4220 13.3649 13.3649 13.3831 13.3831 13.7460 13.7460 13.8961 13.8961 14.1178 14.1178 14.4111 14.4111 14.5039 14.5039 14.7651 14.7651 15.1515 15.1515 15.2052 15.2052 15.3036 15.3036 15.4292 15.4292 15.5022 15.5022 16.7284 16.7284 16.7946 16.7946 17.3861 17.3861 17.7977 17.7977 19.9538 19.9538 20.2520 20.2520 20.8243 20.8243 22.5266 22.5266 23.9918 23.9918 24.3949 24.3949 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 4048 PWs) bands (ev): -67.8819 -67.8819 -67.8793 -67.8793 -67.8791 -67.8791 -67.8791 -67.8791 -36.7940 -36.7940 -36.7648 -36.7648 -36.7626 -36.7626 -36.7478 -36.7478 -32.5938 -32.5938 -32.5705 -32.5705 -32.4697 -32.4697 -32.4685 -32.4685 -32.0288 -32.0288 -32.0288 -32.0288 -31.9460 -31.9460 -31.9460 -31.9460 -5.0643 -5.0643 -3.7174 -3.7174 7.4665 7.4665 7.4966 7.4966 7.6242 7.6242 10.1783 10.1783 10.2588 10.2588 10.3380 10.3380 12.2191 12.2191 12.2714 12.2714 12.2729 12.2729 13.2526 13.2526 13.3038 13.3038 13.7816 13.7816 13.8221 13.8221 14.0217 14.0217 14.5739 14.5739 14.6951 14.6951 14.6965 14.6965 15.1091 15.1091 15.2561 15.2561 15.3871 15.3871 15.4666 15.4666 15.5845 15.5845 17.1040 17.1040 17.2141 17.2141 17.2935 17.2935 17.8230 17.8230 19.2625 19.2625 20.1796 20.1796 20.3241 20.3241 22.5626 22.5626 24.3184 24.3184 24.3581 24.3581 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.6410 0.6410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 4032 PWs) bands (ev): -67.8820 -67.8820 -67.8791 -67.8791 -67.8791 -67.8791 -67.8791 -67.8791 -36.7968 -36.7968 -36.7635 -36.7635 -36.7635 -36.7635 -36.7461 -36.7461 -32.6001 -32.6001 -32.5746 -32.5746 -32.4636 -32.4636 -32.4636 -32.4636 -32.0327 -32.0327 -32.0327 -32.0327 -31.9421 -31.9421 -31.9421 -31.9421 -5.1551 -5.1551 -3.5951 -3.5951 7.4059 7.4059 7.4059 7.4059 7.4639 7.4639 10.4580 10.4580 10.4580 10.4580 10.5612 10.5612 12.0876 12.0876 12.1312 12.1312 12.1312 12.1312 13.1463 13.1463 13.1463 13.1463 13.7692 13.7692 13.7692 13.7692 13.9763 13.9763 14.6332 14.6332 14.7628 14.7628 14.7628 14.7628 15.1454 15.1454 15.3011 15.3011 15.3011 15.3011 15.7057 15.7057 15.7057 15.7057 17.3067 17.3067 17.8268 17.8268 17.8268 17.8268 18.0505 18.0505 19.0286 19.0286 19.2837 19.2837 19.2837 19.2837 22.9703 22.9703 24.2772 24.2772 24.2772 24.2772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4026 0.4026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.3013 ev ! total energy = -1102.45055086 Ry Harris-Foulkes estimate = -1102.45055085 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -408.45418580 Ry hartree contribution = 254.53935616 Ry xc contribution = -138.64185996 Ry ewald contribution = -809.89371163 Ry smearing contrib. (-TS) = -0.00014961 Ry convergence has been achieved in 7 iterations Writing output data file Pd2O.save init_run : 1.30s CPU 1.39s WALL ( 1 calls) electrons : 35.08s CPU 35.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.08s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.80s CPU 30.25s WALL ( 8 calls) sum_band : 4.68s CPU 4.78s WALL ( 8 calls) v_of_rho : 0.05s 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 : 0.56s CPU 0.60s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 340 calls) cegterg : 28.94s CPU 29.34s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.81s WALL ( 160 calls) addusdens : 0.37s CPU 0.38s WALL ( 8 calls) Called by *egterg: h_psi : 17.10s CPU 17.42s WALL ( 629 calls) s_psi : 1.21s CPU 1.19s WALL ( 629 calls) g_psi : 0.05s CPU 0.03s WALL ( 449 calls) cdiaghg : 8.27s CPU 8.39s WALL ( 589 calls) cegterg:over : 1.14s CPU 1.13s WALL ( 449 calls) cegterg:upda : 0.75s CPU 0.79s WALL ( 449 calls) cegterg:last : 0.34s CPU 0.35s WALL ( 160 calls) cdiaghg:chol : 0.46s CPU 0.50s WALL ( 589 calls) cdiaghg:inve : 0.36s CPU 0.37s WALL ( 589 calls) cdiaghg:para : 0.66s CPU 0.65s WALL ( 1178 calls) Called by h_psi: h_psi:vloc : 14.24s CPU 14.48s WALL ( 629 calls) h_psi:vnl : 2.80s CPU 2.87s WALL ( 629 calls) add_vuspsi : 1.39s CPU 1.44s WALL ( 629 calls) General routines calbec : 1.92s CPU 1.94s WALL ( 789 calls) fft : 0.09s CPU 0.09s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 15.55s CPU 15.86s WALL ( 195868 calls) interpolate : 0.04s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 5.94s CPU 6.19s WALL ( 196174 calls) PWSCF : 39.24s CPU 41.24s WALL This run was terminated on: 21: 2:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=