Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:47 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 65 27 8 2379 663 108 Max 66 28 9 2382 688 113 Sum 2361 1005 301 85687 24303 3959 bravais-lattice index = 14 lattice parameter (alat) = 7.3605 a.u. unit-cell volume = 398.7667 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 7.360483 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Pd 18.00 106.42000 Pd( 1.00) C 4.00 12.01070 C( 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: 85687 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 24303 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 182, 86) NL pseudopotentials 0.21 Mb ( 91, 150) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2382) G-vector shells 0.00 Mb ( 488) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 182, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.39 Mb ( 150, 2, 86) 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 71.99778, renormalised to 72.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 6.8 secs total energy = -924.92867607 Ry Harris-Foulkes estimate = -925.78909570 Ry estimated scf accuracy < 1.04902121 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 3.6 total cpu time spent up to now is 10.3 secs total energy = -925.11127225 Ry Harris-Foulkes estimate = -926.15604469 Ry estimated scf accuracy < 2.38220679 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.7 total cpu time spent up to now is 13.2 secs total energy = -925.52367195 Ry Harris-Foulkes estimate = -925.52542151 Ry estimated scf accuracy < 0.00274775 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-06, avg # of iterations = 4.6 total cpu time spent up to now is 17.8 secs total energy = -925.52490012 Ry Harris-Foulkes estimate = -925.52623576 Ry estimated scf accuracy < 0.00284808 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-06, avg # of iterations = 2.2 total cpu time spent up to now is 20.4 secs total energy = -925.52550344 Ry Harris-Foulkes estimate = -925.52552667 Ry estimated scf accuracy < 0.00006278 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 22.9 secs total energy = -925.52551540 Ry Harris-Foulkes estimate = -925.52551540 Ry estimated scf accuracy < 0.00000165 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 26.0 secs total energy = -925.52551574 Ry Harris-Foulkes estimate = -925.52551578 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 28.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev): -61.3029 -61.3029 -61.2428 -61.2428 -61.2428 -61.2428 -30.2214 -30.2214 -30.2214 -30.2214 -30.0545 -30.0545 -26.0334 -26.0334 -25.8159 -25.8159 -25.8159 -25.8159 -25.5314 -25.5314 -25.5269 -25.5269 -25.5269 -25.5269 5.2382 5.2382 5.2382 5.2382 7.6764 7.6764 7.6764 7.6764 7.7317 7.7317 8.6881 8.6881 11.9711 11.9711 17.7239 17.7239 17.7239 17.7239 17.7841 17.7841 18.5988 18.5988 18.5988 18.5988 20.0340 20.0340 20.1122 20.1122 20.1122 20.1122 20.8338 20.8338 20.8338 20.8338 21.0777 21.0777 21.0777 21.0777 21.0976 21.0976 22.6668 22.6668 22.7057 22.7057 22.8736 22.8736 22.8736 22.8736 24.2255 24.2255 26.0477 26.0477 26.0477 26.0477 26.0892 26.0892 31.2434 31.2434 31.2434 31.2434 33.5268 33.5269 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 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 ( 3030 PWs) bands (ev): -61.2994 -61.2994 -61.2465 -61.2465 -61.2429 -61.2429 -30.2214 -30.2214 -30.2115 -30.2115 -30.0645 -30.0645 -26.0189 -26.0189 -25.8236 -25.8236 -25.8100 -25.8100 -25.5363 -25.5363 -25.5361 -25.5361 -25.5295 -25.5295 5.2462 5.2462 5.2582 5.2582 7.6909 7.6909 7.7144 7.7144 7.7452 7.7452 8.9290 8.9290 12.1969 12.1969 17.7256 17.7256 17.7515 17.7515 17.8014 17.8014 18.1805 18.1805 18.7371 18.7371 18.7995 18.7995 19.4185 19.4185 19.5296 19.5296 20.7991 20.7991 20.8065 20.8065 21.0211 21.0211 21.1682 21.1682 21.1836 21.1836 22.4737 22.4737 22.7832 22.7832 23.1495 23.1495 23.2262 23.2262 24.6709 24.6709 25.5620 25.5620 26.5943 26.5943 27.3995 27.3995 31.2407 31.2407 32.1849 32.1849 33.6378 33.6378 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 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 = 0.0000 0.0000 0.3333 ( 3038 PWs) bands (ev): -61.2903 -61.2903 -61.2556 -61.2556 -61.2428 -61.2428 -30.2214 -30.2214 -30.1860 -30.1860 -30.0903 -30.0903 -25.9831 -25.9831 -25.8453 -25.8453 -25.7973 -25.7973 -25.5554 -25.5554 -25.5500 -25.5500 -25.5311 -25.5311 5.2631 5.2631 5.2996 5.2996 7.7197 7.7197 7.7751 7.7751 7.7920 7.7920 9.5156 9.5156 12.7382 12.7382 16.6706 16.6706 17.4663 17.4663 17.8228 17.8228 17.8424 17.8424 17.8791 17.8791 18.6254 18.6254 18.7279 18.7279 19.3533 19.3533 20.2239 20.2239 20.6908 20.6908 20.8526 20.8526 20.8620 20.8620 21.0459 21.0459 21.8991 21.8991 22.7979 22.7979 23.8752 23.8752 23.9151 23.9151 25.2637 25.2637 26.4904 26.4904 27.8096 27.8096 27.9897 27.9897 31.2968 31.2968 32.4146 32.4146 33.2928 33.2929 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 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 ( 3026 PWs) bands (ev): -61.2829 -61.2829 -61.2630 -61.2630 -61.2428 -61.2428 -30.2214 -30.2214 -30.1651 -30.1651 -30.1113 -30.1113 -25.9578 -25.9578 -25.8634 -25.8634 -25.7903 -25.7903 -25.5650 -25.5650 -25.5578 -25.5578 -25.5317 -25.5317 5.2715 5.2715 5.3206 5.3206 7.7335 7.7335 7.7910 7.7910 7.8315 7.8315 9.8965 9.8965 13.0483 13.0483 16.2473 16.2473 16.4660 16.4660 17.8560 17.8560 18.0432 18.0432 18.0480 18.0480 18.1453 18.1453 18.2906 18.2906 19.7882 19.7882 20.0366 20.0366 20.6547 20.6547 20.7109 20.7109 20.7198 20.7198 20.9048 20.9048 21.5335 21.5335 22.7999 22.7999 24.2022 24.2022 24.2352 24.2352 25.4172 25.4172 27.1175 27.1175 28.1925 28.1925 28.5919 28.5919 31.4886 31.4886 31.7599 31.7599 32.6183 32.6184 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 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 ( 3043 PWs) bands (ev): -61.2961 -61.2961 -61.2479 -61.2479 -61.2448 -61.2448 -30.2168 -30.2168 -30.2071 -30.2071 -30.0739 -30.0739 -26.0063 -26.0063 -25.8281 -25.8281 -25.8076 -25.8076 -25.5568 -25.5568 -25.5367 -25.5367 -25.5219 -25.5219 5.2565 5.2565 5.2718 5.2718 7.7104 7.7104 7.7388 7.7388 7.7559 7.7559 9.1714 9.1714 12.4147 12.4147 17.5125 17.5125 17.5765 17.5765 17.9032 17.9032 18.0830 18.0830 18.4527 18.4527 18.5237 18.5237 19.0628 19.0628 19.1463 19.1463 20.4031 20.4031 20.7942 20.7942 20.8575 20.8575 21.0734 21.0734 21.6762 21.6762 22.2364 22.2364 22.5159 22.5159 23.3318 23.3318 23.7360 23.7360 24.3730 24.3730 26.0489 26.0489 27.1123 27.1123 28.0542 28.0542 31.7764 31.7764 32.3896 32.3896 32.6384 32.6384 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 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 ( 3041 PWs) bands (ev): -61.2874 -61.2874 -61.2559 -61.2559 -61.2454 -61.2454 -30.2150 -30.2150 -30.1853 -30.1853 -30.0983 -30.0983 -25.9755 -25.9755 -25.8469 -25.8469 -25.7977 -25.7977 -25.5801 -25.5801 -25.5450 -25.5450 -25.5181 -25.5181 5.2733 5.2733 5.3029 5.3029 7.7388 7.7388 7.7731 7.7731 7.8054 7.8054 9.7621 9.7621 12.9263 12.9263 16.4629 16.4629 17.2328 17.2328 17.3996 17.3996 17.6888 17.6888 18.3156 18.3156 18.3908 18.3908 18.6183 18.6183 19.2784 19.2784 20.1427 20.1427 20.3964 20.3964 20.7703 20.7703 21.0690 21.0690 21.3381 21.3381 21.8718 21.8718 22.3334 22.3334 23.7712 23.7712 24.4287 24.4287 24.5740 24.5740 27.0926 27.0926 28.1657 28.1657 28.4608 28.4608 31.0699 31.0699 32.2255 32.2255 33.4486 33.4486 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 0.9998 0.9998 0.1040 0.1040 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 ( 3044 PWs) bands (ev): -61.2802 -61.2802 -61.2630 -61.2630 -61.2455 -61.2455 -30.2148 -30.2148 -30.1658 -30.1658 -30.1184 -30.1184 -25.9541 -25.9541 -25.8628 -25.8628 -25.7919 -25.7919 -25.5904 -25.5904 -25.5497 -25.5497 -25.5174 -25.5174 5.2810 5.2810 5.3190 5.3190 7.7549 7.7549 7.7792 7.7792 7.8402 7.8402 10.1489 10.1489 13.2017 13.2017 15.9423 15.9423 16.6212 16.6212 17.3682 17.3682 17.4670 17.4670 18.1387 18.1387 18.3334 18.3334 18.6308 18.6308 19.6089 19.6089 19.9856 19.9856 20.1936 20.1936 20.7443 20.7443 21.0741 21.0741 21.1443 21.1443 21.5726 21.5726 22.2849 22.2849 24.0519 24.0519 24.7135 24.7135 24.7625 24.7625 27.5498 27.5498 28.5659 28.5659 28.8202 28.8202 30.6651 30.6651 32.5193 32.5193 32.7663 32.7663 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 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 ( 3045 PWs) bands (ev): -61.2798 -61.2798 -61.2579 -61.2579 -61.2510 -61.2510 -30.2020 -30.2020 -30.1793 -30.1793 -30.1191 -30.1191 -25.9574 -25.9574 -25.8551 -25.8551 -25.7965 -25.7965 -25.6027 -25.6027 -25.5529 -25.5529 -25.5009 -25.5009 5.2916 5.2916 5.3108 5.3108 7.7541 7.7541 7.7832 7.7832 7.8450 7.8450 10.3699 10.3699 13.3693 13.3693 15.8513 15.8513 16.2709 16.2709 17.1089 17.1089 17.6299 17.6299 18.0619 18.0619 18.3147 18.3147 18.9404 18.9404 19.3073 19.3073 19.8502 19.8502 20.0527 20.0527 21.0892 21.0892 21.2192 21.2192 21.2783 21.2783 21.7184 21.7184 21.9050 21.9050 23.5462 23.5462 24.0718 24.0718 25.1318 25.1318 28.0712 28.0712 28.7612 28.7612 29.2611 29.2611 29.8584 29.8584 31.9329 31.9329 33.4491 33.4491 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 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 ( 3046 PWs) bands (ev): -61.2729 -61.2729 -61.2629 -61.2629 -61.2528 -61.2528 -30.1975 -30.1975 -30.1669 -30.1669 -30.1370 -30.1370 -25.9458 -25.9458 -25.8627 -25.8627 -25.7947 -25.7947 -25.6113 -25.6113 -25.5574 -25.5574 -25.4946 -25.4946 5.2993 5.2993 5.3160 5.3160 7.7566 7.7566 7.7885 7.7885 7.8714 7.8714 10.7793 10.7793 13.6056 13.6056 15.3934 15.3934 15.8287 15.8287 17.0095 17.0095 17.4405 17.4405 18.0332 18.0332 18.2345 18.2345 19.2795 19.2795 19.4846 19.4846 19.7277 19.7277 19.8081 19.8081 20.8378 20.8378 21.2256 21.2256 21.4696 21.4696 21.5546 21.5546 21.7733 21.7733 23.6358 23.6358 23.9369 23.9369 25.4274 25.4274 28.2762 28.2762 29.1074 29.1074 29.5434 29.5434 30.0219 30.0219 31.2665 31.2665 32.9655 32.9655 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 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 ( 3048 PWs) bands (ev): -61.2629 -61.2629 -61.2629 -61.2629 -61.2628 -61.2628 -30.1826 -30.1826 -30.1662 -30.1662 -30.1537 -30.1537 -25.9412 -25.9412 -25.8634 -25.8634 -25.7958 -25.7958 -25.6186 -25.6186 -25.5622 -25.5622 -25.4856 -25.4856 5.3069 5.3069 5.3154 5.3154 7.7465 7.7465 7.8000 7.8000 7.8931 7.8931 11.2149 11.2149 13.9139 13.9139 15.0238 15.0238 15.1454 15.1454 16.8795 16.8795 17.5975 17.5975 18.0213 18.0213 18.1670 18.1670 19.4797 19.4797 19.5800 19.5800 19.7236 19.7236 19.7488 19.7488 20.6883 20.6883 21.1004 21.1004 21.2855 21.2855 21.4588 21.4588 21.9967 21.9967 23.4344 23.4344 23.7221 23.7221 25.7208 25.7208 29.0955 29.0955 29.1514 29.1514 29.5375 29.5375 29.8760 29.8760 30.9708 30.9708 33.0321 33.0321 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 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 0.1667 ( 3050 PWs) bands (ev): -61.2930 -61.2930 -61.2479 -61.2479 -61.2479 -61.2479 -30.2121 -30.2121 -30.2037 -30.2037 -30.0827 -30.0827 -25.9964 -25.9964 -25.8310 -25.8310 -25.8061 -25.8061 -25.5777 -25.5777 -25.5262 -25.5262 -25.5221 -25.5221 5.2631 5.2631 5.2837 5.2837 7.7228 7.7228 7.7597 7.7597 7.7650 7.7650 9.4134 9.4134 12.6207 12.6207 17.1833 17.1833 17.4020 17.4020 17.5410 17.5410 18.2873 18.2873 18.4702 18.4702 18.5481 18.5481 18.7175 18.7175 18.7385 18.7385 20.4185 20.4185 20.6676 20.6676 21.1754 21.1754 21.1901 21.1901 21.2455 21.2455 21.7472 21.7472 22.6943 22.6943 23.6391 23.6391 23.8637 23.8637 24.2196 24.2196 26.3075 26.3075 27.1202 27.1202 28.9870 28.9870 32.3490 32.3490 32.4484 32.4484 32.9000 32.9000 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 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 ( 3053 PWs) bands (ev): -61.2848 -61.2848 -61.2561 -61.2561 -61.2479 -61.2479 -30.2101 -30.2101 -30.1842 -30.1842 -30.1055 -30.1055 -25.9727 -25.9727 -25.8449 -25.8449 -25.7984 -25.7984 -25.6039 -25.6039 -25.5287 -25.5287 -25.5150 -25.5150 5.2778 5.2778 5.3062 5.3062 7.7453 7.7453 7.7757 7.7757 7.8141 7.8141 10.0059 10.0059 13.0880 13.0880 16.2319 16.2319 16.8869 16.8869 17.1086 17.1086 17.6898 17.6898 18.2720 18.2720 18.5831 18.5831 18.7125 18.7125 19.1443 19.1443 20.1697 20.1697 20.5590 20.5590 20.7519 20.7519 21.0240 21.0240 21.3038 21.3038 21.4815 21.4815 22.4890 22.4890 23.5322 23.5322 24.5365 24.5365 24.7351 24.7351 26.4740 26.4740 27.9617 27.9617 29.6726 29.6726 31.6038 31.6038 31.9882 31.9882 32.9990 32.9990 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 0.6458 0.6458 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 ( 3018 PWs) bands (ev): -61.2779 -61.2779 -61.2629 -61.2629 -61.2478 -61.2478 -30.2099 -30.2099 -30.1661 -30.1661 -30.1243 -30.1243 -25.9572 -25.9572 -25.8563 -25.8563 -25.7934 -25.7934 -25.6149 -25.6149 -25.5310 -25.5310 -25.5127 -25.5127 5.2859 5.2859 5.3173 5.3173 7.7665 7.7665 7.7708 7.7708 7.8437 7.8437 10.3980 10.3980 13.3172 13.3172 15.6703 15.6703 16.6551 16.6551 16.9687 16.9687 17.3367 17.3367 18.0323 18.0323 18.5840 18.5840 18.8510 18.8510 19.5050 19.5050 20.1016 20.1016 20.3317 20.3317 20.4633 20.4633 21.1370 21.1370 21.2369 21.2369 21.3764 21.3764 22.2905 22.2905 23.6161 23.6161 24.7828 24.7828 25.3661 25.3661 26.1236 26.1236 28.6208 28.6208 30.0578 30.0578 31.0594 31.0594 31.4502 31.4502 32.8068 32.8068 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 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 ( 3065 PWs) bands (ev): -61.2779 -61.2779 -61.2579 -61.2579 -61.2529 -61.2529 -30.2009 -30.2009 -30.1773 -30.1773 -30.1240 -30.1240 -25.9660 -25.9660 -25.8440 -25.8440 -25.7975 -25.7975 -25.6314 -25.6314 -25.5257 -25.5257 -25.4992 -25.4992 5.2882 5.2882 5.3110 5.3110 7.7418 7.7418 7.7918 7.7918 7.8409 7.8409 10.6124 10.6124 13.4359 13.4359 15.7024 15.7024 16.0129 16.0129 16.6750 16.6750 17.6751 17.6751 18.2814 18.2814 18.6679 18.6679 19.0846 19.0846 19.2038 19.2038 19.9846 19.9846 20.3974 20.3974 20.7228 20.7228 20.9018 20.9018 21.2379 21.2379 21.5935 21.5935 22.2885 22.2885 23.5226 23.5226 23.9281 23.9281 25.3289 25.3289 26.4737 26.4737 28.0834 28.0834 30.1953 30.1953 30.7181 30.7181 32.0236 32.0236 33.2102 33.2102 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 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 ( 3066 PWs) bands (ev): -61.2716 -61.2716 -61.2629 -61.2629 -61.2542 -61.2542 -30.1978 -30.1978 -30.1658 -30.1658 -30.1398 -30.1398 -25.9620 -25.9620 -25.8455 -25.8455 -25.7959 -25.7959 -25.6421 -25.6421 -25.5266 -25.5266 -25.4921 -25.4921 5.2948 5.2948 5.3118 5.3118 7.7392 7.7392 7.7966 7.7966 7.8599 7.8599 11.0275 11.0275 13.5899 13.5899 15.1993 15.1993 15.6988 15.6988 16.5839 16.5839 17.6973 17.6973 18.0843 18.0843 18.7492 18.7492 19.2557 19.2557 19.4617 19.4617 19.9066 19.9066 20.1706 20.1706 20.4687 20.4687 20.9605 20.9605 21.3209 21.3209 21.6913 21.6913 22.0441 22.0441 23.4123 23.4123 23.9644 23.9644 25.7582 25.7582 26.2380 26.2380 28.4479 28.4479 29.6371 29.6371 30.5618 30.5618 32.4963 32.4963 33.0315 33.0315 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 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 ( 3068 PWs) bands (ev): -61.2629 -61.2629 -61.2629 -61.2629 -61.2629 -61.2629 -30.1894 -30.1894 -30.1615 -30.1615 -30.1539 -30.1539 -25.9639 -25.9639 -25.8411 -25.8411 -25.7968 -25.7968 -25.6521 -25.6521 -25.5271 -25.5271 -25.4825 -25.4825 5.3011 5.3011 5.3071 5.3071 7.7262 7.7262 7.8057 7.8057 7.8736 7.8736 11.4725 11.4725 13.7630 13.7630 14.9218 14.9218 15.0276 15.0276 16.4839 16.4839 17.9122 17.9122 18.3307 18.3307 18.5815 18.5815 19.3519 19.3519 19.5701 19.5701 20.0135 20.0135 20.0951 20.0951 20.2581 20.2581 20.9620 20.9620 21.3216 21.3216 21.6566 21.6566 22.0003 22.0003 23.3005 23.3005 23.5916 23.5916 25.7768 25.7768 27.0367 27.0367 28.3194 28.3194 28.6714 28.6714 30.4912 30.4912 33.3799 33.3799 33.8867 33.8867 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 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 ( 3058 PWs) bands (ev): -61.2729 -61.2729 -61.2578 -61.2578 -61.2578 -61.2578 -30.1991 -30.1991 -30.1702 -30.1702 -30.1363 -30.1363 -25.9792 -25.9792 -25.8270 -25.8270 -25.7990 -25.7990 -25.6636 -25.6636 -25.4972 -25.4972 -25.4947 -25.4947 5.2862 5.2862 5.3065 5.3065 7.7145 7.7145 7.8110 7.8110 7.8381 7.8381 11.2311 11.2311 13.5313 13.5313 15.4085 15.4085 15.4900 15.4900 15.8882 15.8882 17.8997 17.8997 18.8074 18.8074 18.9723 18.9723 19.3153 19.3153 19.4188 19.4188 20.1580 20.1580 20.2015 20.2015 20.3272 20.3272 20.9029 20.9029 21.3829 21.3829 21.4058 21.4058 22.5879 22.5879 23.4707 23.4707 23.7753 23.7753 24.3982 24.3982 26.7944 26.7944 26.8692 26.8692 28.7801 28.7801 32.0415 32.0415 33.3580 33.3580 33.3587 33.3587 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 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 ( 3064 PWs) bands (ev): -61.2678 -61.2678 -61.2629 -61.2629 -61.2579 -61.2579 -30.1984 -30.1984 -30.1621 -30.1621 -30.1468 -30.1468 -25.9845 -25.9845 -25.8212 -25.8212 -25.7985 -25.7985 -25.6755 -25.6755 -25.4943 -25.4943 -25.4850 -25.4850 5.2883 5.2883 5.3007 5.3007 7.7006 7.7006 7.8149 7.8149 7.8441 7.8441 11.6774 11.6774 13.5407 13.5407 14.8893 14.8893 15.3375 15.3375 15.6924 15.6924 18.2905 18.2905 18.6649 18.6649 19.3003 19.3003 19.4293 19.4293 19.6039 19.6039 19.8924 19.8924 20.1974 20.1974 20.4699 20.4699 20.5743 20.5743 21.4978 21.4978 21.6285 21.6285 22.4459 22.4459 23.0055 23.0055 23.7524 23.7524 24.6408 24.6408 26.2803 26.2803 27.1560 27.1560 27.9504 27.9504 32.4404 32.4404 33.5918 33.5918 34.1288 34.1288 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 0.0009 0.0009 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 ( 3060 PWs) bands (ev): -61.2628 -61.2628 -61.2628 -61.2628 -61.2628 -61.2628 -30.1988 -30.1988 -30.1563 -30.1563 -30.1543 -30.1543 -25.9933 -25.9933 -25.8122 -25.8122 -25.7994 -25.7994 -25.6877 -25.6877 -25.4878 -25.4878 -25.4761 -25.4761 5.2891 5.2891 5.2906 5.2906 7.6804 7.6804 7.8208 7.8208 7.8424 7.8424 12.1745 12.1745 13.5089 13.5089 14.7228 14.7228 14.8060 14.8060 15.4599 15.4599 18.7826 18.7826 19.1556 19.1556 19.3771 19.3771 19.4307 19.4307 19.7159 19.7159 19.7545 19.7545 20.1589 20.1589 20.5689 20.5689 20.6417 20.6417 21.3914 21.3914 21.7795 21.7795 22.3312 22.3312 22.8574 22.8574 23.0973 23.0973 24.8023 24.8023 26.2168 26.2168 26.9482 26.9482 27.1296 27.1296 32.7958 32.7958 34.7092 34.7092 34.8290 34.8290 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 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 ( 3112 PWs) bands (ev): -61.2629 -61.2629 -61.2629 -61.2629 -61.2629 -61.2629 -30.2027 -30.2027 -30.1545 -30.1545 -30.1545 -30.1545 -26.0049 -26.0049 -25.8012 -25.8012 -25.8012 -25.8012 -25.7003 -25.7003 -25.4728 -25.4728 -25.4728 -25.4728 5.2819 5.2819 5.2819 5.2819 7.6551 7.6551 7.8292 7.8292 7.8292 7.8292 12.7805 12.7805 13.3989 13.3989 14.6273 14.6273 14.6273 14.6273 14.7502 14.7502 19.4054 19.4054 19.4054 19.4054 19.6873 19.6873 19.7143 19.7143 19.7693 19.7693 20.0068 20.0068 20.0068 20.0068 20.8271 20.8271 20.8271 20.8271 21.4203 21.4203 21.4203 21.4203 22.4207 22.4207 22.6026 22.6026 22.6026 22.6026 23.8614 23.8614 26.4786 26.4786 26.4786 26.4786 26.6202 26.6202 33.5484 33.5484 35.3322 35.3322 35.3322 35.3322 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 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 24.5447 ev ! total energy = -925.52551575 Ry Harris-Foulkes estimate = -925.52551575 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -220.46368528 Ry hartree contribution = 173.46612468 Ry xc contribution = -130.77593458 Ry ewald contribution = -747.75180068 Ry smearing contrib. (-TS) = -0.00021989 Ry convergence has been achieved in 8 iterations Writing output data file Pd3PbC.save init_run : 1.20s CPU 1.29s WALL ( 1 calls) electrons : 24.17s CPU 24.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.63s CPU 0.66s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.21s CPU 20.65s WALL ( 8 calls) sum_band : 3.20s CPU 3.27s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.76s CPU 0.79s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 340 calls) cegterg : 19.58s CPU 19.89s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.76s WALL ( 160 calls) addusdens : 0.50s CPU 0.51s WALL ( 8 calls) Called by *egterg: h_psi : 9.47s CPU 9.70s WALL ( 657 calls) s_psi : 0.98s CPU 0.96s WALL ( 657 calls) g_psi : 0.04s CPU 0.03s WALL ( 477 calls) cdiaghg : 7.57s CPU 7.61s WALL ( 637 calls) cegterg:over : 0.81s CPU 0.82s WALL ( 477 calls) cegterg:upda : 0.58s CPU 0.56s WALL ( 477 calls) cegterg:last : 0.22s CPU 0.23s WALL ( 160 calls) cdiaghg:chol : 0.44s CPU 0.45s WALL ( 637 calls) cdiaghg:inve : 0.32s CPU 0.30s WALL ( 637 calls) cdiaghg:para : 0.52s CPU 0.57s WALL ( 1274 calls) Called by h_psi: h_psi:vloc : 7.38s CPU 7.55s WALL ( 657 calls) h_psi:vnl : 2.06s CPU 2.12s WALL ( 657 calls) add_vuspsi : 1.21s CPU 1.15s WALL ( 657 calls) General routines calbec : 1.14s CPU 1.28s WALL ( 817 calls) fft : 0.10s CPU 0.09s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 7.95s CPU 8.07s WALL ( 176924 calls) interpolate : 0.06s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 4.20s CPU 4.28s WALL ( 177255 calls) PWSCF : 28.68s CPU 30.58s WALL This run was terminated on: 17:21:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=