Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:10 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 32 9 2856 808 129 Max 76 33 10 2858 828 134 Sum 2661 1153 341 102831 29423 4729 bravais-lattice index = 14 lattice parameter (alat) = 7.8254 a.u. unit-cell volume = 479.1949 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 7.825355 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Ca 10.00 40.07800 Ca( 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: 102831 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29423 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 220, 82) NL pseudopotentials 0.25 Mb ( 110, 150) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2857) G-vector shells 0.00 Mb ( 570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 220, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.38 Mb ( 150, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 67.99396, renormalised to 68.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -865.88447476 Ry Harris-Foulkes estimate = -866.04893156 Ry estimated scf accuracy < 0.22463764 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 5.0 total cpu time spent up to now is 16.3 secs total energy = -865.87843682 Ry Harris-Foulkes estimate = -866.13441341 Ry estimated scf accuracy < 0.63952428 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 4.4 total cpu time spent up to now is 20.6 secs total energy = -865.99824691 Ry Harris-Foulkes estimate = -865.99938517 Ry estimated scf accuracy < 0.00282447 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 4.7 total cpu time spent up to now is 25.3 secs total energy = -865.99878983 Ry Harris-Foulkes estimate = -865.99896721 Ry estimated scf accuracy < 0.00033706 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-07, avg # of iterations = 3.0 total cpu time spent up to now is 28.8 secs total energy = -865.99886203 Ry Harris-Foulkes estimate = -865.99895180 Ry estimated scf accuracy < 0.00022193 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 2.2 total cpu time spent up to now is 32.0 secs total energy = -865.99890357 Ry Harris-Foulkes estimate = -865.99890379 Ry estimated scf accuracy < 0.00000276 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-09, avg # of iterations = 3.3 total cpu time spent up to now is 36.1 secs total energy = -865.99890445 Ry Harris-Foulkes estimate = -865.99890452 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.1 total cpu time spent up to now is 39.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -67.6301 -67.6301 -67.6055 -67.6055 -67.6055 -67.6055 -36.4844 -36.4844 -36.4844 -36.4844 -36.4041 -36.4041 -32.1926 -32.1926 -32.0778 -32.0778 -32.0778 -32.0778 -31.8552 -31.8552 -31.8552 -31.8552 -31.8502 -31.8502 -22.9697 -22.9697 -4.3044 -4.3044 -3.9315 -3.9315 -3.9315 -3.9315 3.8324 3.8324 11.4080 11.4080 12.0860 12.0860 12.0904 12.0904 12.0904 12.0904 12.4063 12.4063 12.4063 12.4063 14.2834 14.2834 14.2834 14.2834 14.3931 14.3931 14.3931 14.3931 14.4950 14.4950 14.5596 14.5596 14.6898 14.6898 14.6898 14.6898 15.8788 15.8788 15.9617 15.9617 16.0676 16.0676 16.0676 16.0676 20.6676 20.6676 20.6676 20.6676 21.5857 21.5857 22.9626 22.9626 22.9740 22.9740 22.9740 22.9740 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 k = 0.0000 0.0000 0.1667 ( 3699 PWs) bands (ev): -67.6286 -67.6286 -67.6069 -67.6069 -67.6054 -67.6054 -36.4844 -36.4844 -36.4797 -36.4797 -36.4089 -36.4089 -32.1854 -32.1854 -32.0831 -32.0831 -32.0759 -32.0759 -31.8580 -31.8580 -31.8565 -31.8565 -31.8511 -31.8511 -22.9683 -22.9683 -4.3125 -4.3125 -3.9464 -3.9464 -3.9335 -3.9335 4.0023 4.0023 11.6433 11.6433 12.1153 12.1153 12.1230 12.1230 12.1589 12.1589 12.5061 12.5061 12.5958 12.5958 12.8710 12.8710 13.9465 13.9465 14.0453 14.0453 14.2519 14.2519 14.4840 14.4840 14.5870 14.5870 14.7484 14.7484 15.4369 15.4369 15.8086 15.8086 15.9960 15.9960 16.3678 16.3678 16.4311 16.4311 20.6190 20.6190 20.8092 20.8092 21.8522 21.8522 21.9298 21.9298 21.9551 21.9551 22.9248 22.9248 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 k = 0.0000 0.0000 0.3333 ( 3659 PWs) bands (ev): -67.6248 -67.6248 -67.6106 -67.6106 -67.6054 -67.6054 -36.4844 -36.4844 -36.4674 -36.4674 -36.4212 -36.4212 -32.1672 -32.1672 -32.0972 -32.0972 -32.0719 -32.0719 -31.8636 -31.8636 -31.8601 -31.8601 -31.8521 -31.8521 -22.9654 -22.9654 -4.3297 -4.3297 -3.9747 -3.9747 -3.9374 -3.9374 4.3943 4.3943 11.2402 11.2402 12.2061 12.2061 12.2110 12.2110 12.3109 12.3109 12.3184 12.3184 12.7634 12.7634 13.0716 13.0716 13.4706 13.4706 13.5782 13.5782 14.0798 14.0798 14.5446 14.5446 14.6127 14.6127 14.8174 14.8174 15.1434 15.1434 15.4176 15.4176 16.0072 16.0072 16.9789 16.9789 17.0212 17.0212 20.5013 20.5013 21.0034 21.0034 21.0324 21.0324 21.0449 21.0449 22.2575 22.2575 22.5450 22.5450 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 k = 0.0000 0.0000-0.5000 ( 3668 PWs) bands (ev): -67.6217 -67.6217 -67.6136 -67.6136 -67.6055 -67.6055 -36.4844 -36.4844 -36.4575 -36.4575 -36.4312 -36.4312 -32.1538 -32.1538 -32.1086 -32.1086 -32.0698 -32.0698 -31.8664 -31.8664 -31.8622 -31.8622 -31.8524 -31.8524 -22.9640 -22.9640 -4.3390 -4.3390 -3.9881 -3.9881 -3.9394 -3.9394 4.6278 4.6278 10.5974 10.5974 12.2606 12.2606 12.2707 12.2707 12.4137 12.4137 12.6730 12.6730 13.0244 13.0244 13.2369 13.2369 13.3763 13.3763 13.4347 13.4347 14.0007 14.0007 14.4097 14.4097 14.5798 14.5798 14.8129 14.8129 14.8138 14.8138 15.1777 15.1777 16.0073 16.0073 17.2487 17.2487 17.2834 17.2834 20.4304 20.4304 20.6701 20.6701 20.7021 20.7021 21.1625 21.1625 21.9317 21.9317 22.8488 22.8488 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 0.9993 0.9993 0.9909 0.9909 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 ( 3687 PWs) bands (ev): -67.6272 -67.6272 -67.6075 -67.6075 -67.6062 -67.6062 -36.4821 -36.4821 -36.4776 -36.4776 -36.4134 -36.4134 -32.1791 -32.1791 -32.0867 -32.0867 -32.0753 -32.0753 -31.8662 -31.8662 -31.8559 -31.8559 -31.8476 -31.8476 -22.9671 -22.9671 -4.3191 -4.3191 -3.9540 -3.9540 -3.9406 -3.9406 4.1728 4.1728 11.8130 11.8130 11.9926 11.9926 12.0214 12.0214 12.3330 12.3330 12.4361 12.4361 12.6665 12.6665 12.7556 12.7556 13.4712 13.4712 13.8063 13.8063 14.3027 14.3027 14.4727 14.4727 14.5966 14.5966 14.9243 14.9243 15.2640 15.2640 15.6809 15.6809 15.8048 15.8048 16.8048 16.8048 16.8390 16.8390 20.5445 20.5445 21.0392 21.0392 21.2327 21.2327 21.7315 21.7315 21.9932 21.9932 22.3078 22.3078 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 k = 0.0000 0.1667 0.3333 ( 3672 PWs) bands (ev): -67.6236 -67.6236 -67.6107 -67.6107 -67.6065 -67.6065 -36.4812 -36.4812 -36.4671 -36.4671 -36.4251 -36.4251 -32.1635 -32.1635 -32.0988 -32.0988 -32.0723 -32.0723 -31.8753 -31.8753 -31.8585 -31.8585 -31.8441 -31.8441 -22.9646 -22.9646 -4.3335 -4.3335 -3.9771 -3.9771 -3.9454 -3.9454 4.5687 4.5687 11.0374 11.0374 11.8071 11.8071 11.9279 11.9279 12.4988 12.4988 12.6468 12.6468 12.9252 12.9252 13.1534 13.1534 13.4362 13.4362 13.5779 13.5779 14.0657 14.0657 14.4387 14.4387 14.6222 14.6222 14.7813 14.7813 15.1489 15.1489 15.3771 15.3771 15.6811 15.6811 17.1358 17.1358 17.4116 17.4116 20.2279 20.2279 20.5454 20.5454 21.0297 21.0297 21.5033 21.5033 22.0679 22.0679 22.2620 22.2620 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 0.0087 0.0087 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 ( 3668 PWs) bands (ev): -67.6207 -67.6207 -67.6136 -67.6136 -67.6065 -67.6065 -36.4811 -36.4811 -36.4577 -36.4577 -36.4347 -36.4347 -32.1522 -32.1522 -32.1085 -32.1085 -32.0706 -32.0706 -31.8791 -31.8791 -31.8599 -31.8599 -31.8431 -31.8431 -22.9634 -22.9634 -4.3412 -4.3412 -3.9888 -3.9888 -3.9470 -3.9470 4.8064 4.8064 10.4389 10.4389 11.7170 11.7170 11.8960 11.8960 12.8373 12.8373 12.8654 12.8654 13.1652 13.1652 13.3001 13.3001 13.3947 13.3947 13.6498 13.6498 13.9577 13.9577 14.2400 14.2400 14.5261 14.5261 14.8343 14.8343 14.9248 14.9248 15.1764 15.1764 15.6440 15.6440 17.2726 17.2726 17.6630 17.6630 20.0532 20.0532 20.2888 20.2888 20.7051 20.7051 21.9918 21.9918 22.0265 22.0265 22.0798 22.0798 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 0.9959 0.9959 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 ( 3662 PWs) bands (ev): -67.6205 -67.6205 -67.6116 -67.6116 -67.6087 -67.6087 -36.4745 -36.4745 -36.4642 -36.4642 -36.4351 -36.4351 -32.1547 -32.1547 -32.1042 -32.1042 -32.0724 -32.0724 -31.8863 -31.8863 -31.8610 -31.8610 -31.8349 -31.8349 -22.9630 -22.9630 -4.3418 -4.3418 -3.9864 -3.9864 -3.9559 -3.9559 4.9797 4.9797 10.6674 10.6674 10.8235 10.8235 11.6822 11.6822 12.9806 12.9806 13.0405 13.0405 13.2681 13.2681 13.3440 13.3440 13.4831 13.4831 13.7424 13.7424 13.9449 13.9449 14.0785 14.0785 14.6747 14.6747 14.8489 14.8489 15.0788 15.0788 15.2721 15.2721 15.4421 15.4421 17.2415 17.2415 17.9915 17.9915 19.3090 19.3090 20.0469 20.0469 20.9600 20.9600 21.2321 21.2321 21.9421 21.9421 22.3123 22.3123 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 0.9996 0.9996 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 ( 3672 PWs) bands (ev): -67.6177 -67.6177 -67.6136 -67.6136 -67.6095 -67.6095 -36.4723 -36.4723 -36.4580 -36.4580 -36.4438 -36.4438 -32.1490 -32.1490 -32.1085 -32.1085 -32.0721 -32.0721 -31.8905 -31.8905 -31.8624 -31.8624 -31.8315 -31.8315 -22.9622 -22.9622 -4.3465 -4.3465 -3.9932 -3.9932 -3.9584 -3.9584 5.2323 5.2323 10.1717 10.1717 10.6341 10.6341 11.5930 11.5930 13.2794 13.2794 13.3535 13.3535 13.4233 13.4233 13.4482 13.4482 13.5465 13.5465 13.7796 13.7796 13.8598 13.8598 13.9353 13.9353 14.5181 14.5181 14.8638 14.8638 15.0038 15.0038 15.0903 15.0903 15.6520 15.6520 17.2744 17.2744 18.2453 18.2453 18.6959 18.6959 19.8760 19.8760 20.7337 20.7337 21.1014 21.1014 22.1196 22.1196 22.6787 22.6787 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 0.9953 0.9953 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 ( 3676 PWs) bands (ev): -67.6136 -67.6136 -67.6136 -67.6136 -67.6136 -67.6136 -36.4641 -36.4641 -36.4579 -36.4579 -36.4524 -36.4524 -32.1473 -32.1473 -32.1086 -32.1086 -32.0728 -32.0728 -31.8947 -31.8947 -31.8638 -31.8638 -31.8270 -31.8270 -22.9616 -22.9616 -4.3496 -4.3496 -3.9972 -3.9972 -3.9617 -3.9617 5.4990 5.4990 10.0151 10.0151 10.1126 10.1126 11.4851 11.4851 13.4869 13.4869 13.5044 13.5044 13.5286 13.5286 13.5881 13.5881 13.7588 13.7588 13.8142 13.8142 13.8208 13.8208 13.9525 13.9525 14.4480 14.4480 14.5791 14.5791 14.8016 14.8016 15.0387 15.0387 16.7338 16.7338 17.1817 17.1817 17.3990 17.3990 18.5036 18.5036 19.7347 19.7347 20.7286 20.7286 20.7524 20.7524 22.1773 22.1773 23.2350 23.2350 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 0.0218 0.0218 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 ( 3689 PWs) bands (ev): -67.6259 -67.6259 -67.6075 -67.6075 -67.6075 -67.6075 -36.4794 -36.4794 -36.4762 -36.4762 -36.4176 -36.4176 -32.1742 -32.1742 -32.0893 -32.0893 -32.0751 -32.0751 -31.8755 -31.8755 -31.8499 -31.8499 -31.8474 -31.8474 -22.9660 -22.9660 -4.3246 -4.3246 -3.9584 -3.9584 -3.9484 -3.9484 4.3444 4.3444 11.7285 11.7285 11.8130 11.8130 11.9195 11.9195 12.1497 12.1497 12.7708 12.7708 12.7873 12.7873 12.9803 12.9803 13.0280 13.0280 13.7477 13.7477 14.4709 14.4709 14.5087 14.5087 14.7017 14.7017 14.8712 14.8712 14.8886 14.8886 15.2899 15.2899 15.9473 15.9473 17.1208 17.1208 17.1268 17.1268 20.6853 20.6853 20.8085 20.8085 20.8481 20.8481 21.7704 21.7704 21.8188 21.8188 22.2188 22.2188 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 k = 0.1667 0.1667 0.3333 ( 3673 PWs) bands (ev): -67.6226 -67.6226 -67.6108 -67.6108 -67.6075 -67.6075 -36.4785 -36.4785 -36.4666 -36.4666 -36.4285 -36.4285 -32.1623 -32.1623 -32.0983 -32.0983 -32.0728 -32.0728 -31.8865 -31.8865 -31.8504 -31.8504 -31.8424 -31.8424 -22.9640 -22.9640 -4.3363 -4.3363 -3.9778 -3.9778 -3.9526 -3.9526 4.7453 4.7453 10.8459 10.8459 11.5098 11.5098 11.6158 11.6158 12.6530 12.6530 12.8148 12.8148 13.1149 13.1149 13.2037 13.2037 13.4655 13.4655 13.6341 13.6341 14.1673 14.1673 14.4277 14.4277 14.5908 14.5908 14.7391 14.7391 14.9991 14.9991 15.0880 15.0880 15.8043 15.8043 17.1539 17.1539 17.6986 17.6986 20.2196 20.2196 20.2703 20.2703 21.0823 21.0823 21.2788 21.2788 21.8472 21.8472 22.7285 22.7285 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 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 ( 3658 PWs) bands (ev): -67.6197 -67.6197 -67.6136 -67.6136 -67.6074 -67.6074 -36.4785 -36.4785 -36.4578 -36.4578 -36.4376 -36.4376 -32.1545 -32.1545 -32.1051 -32.1051 -32.0713 -32.0713 -31.8909 -31.8909 -31.8512 -31.8512 -31.8405 -31.8405 -22.9630 -22.9630 -4.3425 -4.3425 -3.9882 -3.9882 -3.9535 -3.9535 4.9883 4.9883 10.2827 10.2827 11.3898 11.3898 11.5443 11.5443 12.9110 12.9110 13.1484 13.1484 13.2268 13.2268 13.3124 13.3124 13.4020 13.4020 13.8926 13.8926 14.1619 14.1619 14.2574 14.2574 14.2813 14.2813 14.7591 14.7591 14.9295 14.9295 15.1080 15.1080 15.6613 15.6613 17.0880 17.0880 17.9879 17.9879 19.9176 19.9176 20.2650 20.2650 20.9820 20.9820 21.0713 21.0713 22.2138 22.2138 22.2507 22.2507 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 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 ( 3658 PWs) bands (ev): -67.6197 -67.6197 -67.6116 -67.6116 -67.6095 -67.6095 -36.4734 -36.4734 -36.4635 -36.4635 -36.4374 -36.4374 -32.1597 -32.1597 -32.0984 -32.0984 -32.0730 -32.0730 -31.8993 -31.8993 -31.8483 -31.8483 -31.8345 -31.8345 -22.9628 -22.9628 -4.3424 -4.3424 -3.9838 -3.9838 -3.9617 -3.9617 5.1651 5.1651 10.4848 10.4848 10.6405 10.6405 11.3013 11.3013 12.9528 12.9528 13.0609 13.0609 13.2646 13.2646 13.3870 13.3870 13.7239 13.7239 13.9828 13.9828 14.0363 14.0363 14.2057 14.2057 14.5096 14.5096 14.6543 14.6543 14.8594 14.8594 15.3727 15.3727 15.6935 15.6935 17.3522 17.3522 17.8744 17.8744 19.4427 19.4427 20.0536 20.0536 20.6784 20.6784 21.3446 21.3446 22.3070 22.3070 22.7154 22.7154 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 0.4104 0.4104 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 ( 3662 PWs) bands (ev): -67.6171 -67.6171 -67.6136 -67.6136 -67.6100 -67.6100 -36.4717 -36.4717 -36.4577 -36.4577 -36.4452 -36.4452 -32.1581 -32.1581 -32.0992 -32.0992 -32.0727 -32.0727 -31.9042 -31.9042 -31.8485 -31.8485 -31.8308 -31.8308 -22.9621 -22.9621 -4.3459 -4.3459 -3.9894 -3.9894 -3.9632 -3.9632 5.4263 5.4263 10.0183 10.0183 10.4513 10.4513 11.1913 11.1913 13.0854 13.0854 13.2038 13.2038 13.3611 13.3611 13.4712 13.4712 13.8459 13.8459 13.8990 13.8990 14.1586 14.1586 14.2437 14.2437 14.3896 14.3896 14.5202 14.5202 14.9457 14.9457 15.5031 15.5031 15.7589 15.7589 17.1916 17.1916 18.1490 18.1490 18.7864 18.7864 20.2318 20.2318 20.4946 20.4946 21.2227 21.2227 22.3871 22.3871 22.9045 22.9045 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 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 ( 3652 PWs) bands (ev): -67.6136 -67.6136 -67.6136 -67.6136 -67.6136 -67.6136 -36.4666 -36.4666 -36.4559 -36.4559 -36.4525 -36.4525 -32.1597 -32.1597 -32.0965 -32.0965 -32.0734 -32.0734 -31.9092 -31.9092 -31.8486 -31.8486 -31.8262 -31.8262 -22.9617 -22.9617 -4.3479 -4.3479 -3.9920 -3.9920 -3.9656 -3.9656 5.7049 5.7049 9.8672 9.8672 9.9516 9.9516 11.0685 11.0685 13.0482 13.0482 13.3562 13.3562 13.4498 13.4498 13.5015 13.5015 13.8100 13.8100 14.1045 14.1045 14.1243 14.1243 14.3422 14.3422 14.3994 14.3994 14.4631 14.4631 14.9970 14.9970 15.2517 15.2517 16.9947 16.9947 17.2252 17.2252 17.4147 17.4147 18.0833 18.0833 20.4042 20.4042 20.4572 20.4572 21.0775 21.0775 22.3443 22.3443 23.2330 23.2330 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 0.9999 0.9999 0.0070 0.0070 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 ( 3668 PWs) bands (ev): -67.6177 -67.6177 -67.6115 -67.6115 -67.6115 -67.6115 -36.4713 -36.4713 -36.4604 -36.4604 -36.4435 -36.4435 -32.1675 -32.1675 -32.0897 -32.0897 -32.0740 -32.0740 -31.9142 -31.9142 -31.8340 -31.8340 -31.8336 -31.8336 -22.9623 -22.9623 -4.3441 -4.3441 -3.9805 -3.9805 -3.9709 -3.9709 5.6154 5.6154 10.1601 10.1601 10.2303 10.2303 10.5581 10.5581 12.8232 12.8232 13.2314 13.2314 13.3085 13.3085 13.3888 13.3888 13.9111 13.9111 13.9218 13.9218 14.1444 14.1444 14.4251 14.4251 14.5109 14.5109 14.8464 14.8464 14.9015 14.9015 15.6835 15.6835 15.8854 15.8854 17.7498 17.7498 17.7804 17.7804 19.3849 19.3849 19.6369 19.6369 19.7226 19.7226 22.5433 22.5433 22.5498 22.5498 23.0767 23.0767 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 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 ( 3672 PWs) bands (ev): -67.6156 -67.6156 -67.6136 -67.6136 -67.6116 -67.6116 -36.4705 -36.4705 -36.4563 -36.4563 -36.4489 -36.4489 -32.1707 -32.1707 -32.0864 -32.0864 -32.0741 -32.0741 -31.9198 -31.9198 -31.8335 -31.8335 -31.8284 -31.8284 -22.9621 -22.9621 -4.3451 -4.3451 -3.9827 -3.9827 -3.9715 -3.9715 5.9064 5.9064 9.7542 9.7542 10.0716 10.0716 10.3586 10.3586 12.7627 12.7627 13.2914 13.2914 13.3628 13.3628 13.4805 13.4805 13.7495 13.7495 13.8159 13.8159 14.0261 14.0261 14.6288 14.6288 14.7699 14.7699 14.8242 14.8242 15.1656 15.1656 15.7800 15.7800 16.3136 16.3136 17.2639 17.2639 18.3299 18.3299 18.8406 18.8406 19.4396 19.4396 19.6702 19.6702 22.5040 22.5040 22.6923 22.6923 23.0439 23.0439 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 0.9978 0.9978 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 ( 3668 PWs) bands (ev): -67.6136 -67.6136 -67.6136 -67.6136 -67.6136 -67.6136 -36.4700 -36.4700 -36.4536 -36.4536 -36.4527 -36.4527 -32.1757 -32.1757 -32.0813 -32.0813 -32.0747 -32.0747 -31.9257 -31.9257 -31.8306 -31.8306 -31.8245 -31.8245 -22.9620 -22.9620 -4.3449 -4.3449 -3.9816 -3.9816 -3.9730 -3.9730 6.2283 6.2283 9.6097 9.6097 9.6745 9.6745 10.1179 10.1179 12.6498 12.6498 13.2858 13.2858 13.4201 13.4201 13.4711 13.4711 13.7181 13.7181 13.7236 13.7236 13.8675 13.8675 14.7031 14.7031 14.8691 14.8691 15.3358 15.3358 15.3614 15.3614 15.6938 15.6938 17.4529 17.4529 17.5462 17.5462 17.6441 17.6441 18.2000 18.2000 19.4003 19.4003 19.4860 19.4860 22.6694 22.6694 22.6930 22.6930 23.0857 23.0857 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 0.0004 0.0004 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 =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -67.6136 -67.6136 -67.6136 -67.6136 -67.6136 -67.6136 -36.4713 -36.4713 -36.4527 -36.4527 -36.4527 -36.4527 -32.1819 -32.1819 -32.0754 -32.0754 -32.0754 -32.0754 -31.9318 -31.9318 -31.8236 -31.8236 -31.8236 -31.8236 -22.9622 -22.9622 -4.3437 -4.3437 -3.9765 -3.9765 -3.9765 -3.9765 6.5993 6.5993 9.4953 9.4953 9.4953 9.4953 9.5916 9.5916 12.5089 12.5089 13.2293 13.2293 13.4106 13.4106 13.4106 13.4106 13.6509 13.6509 13.6509 13.6509 13.8228 13.8228 14.8354 14.8354 14.8354 14.8354 15.7557 15.7557 15.8880 15.8880 15.8880 15.8880 17.9938 17.9938 17.9938 17.9938 18.1657 18.1657 18.3756 18.3756 18.3756 18.3756 18.3778 18.3778 22.8676 22.8676 22.8676 22.8676 23.2581 23.2581 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 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 17.3472 ev ! total energy = -865.99890447 Ry Harris-Foulkes estimate = -865.99890447 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -323.76755422 Ry hartree contribution = 200.46179525 Ry xc contribution = -109.60703170 Ry ewald contribution = -633.08593662 Ry smearing contrib. (-TS) = -0.00017718 Ry convergence has been achieved in 8 iterations Writing output data file CaPd3C.save init_run : 1.33s CPU 1.70s WALL ( 1 calls) electrons : 34.22s CPU 35.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 1.06s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 28.76s CPU 29.61s WALL ( 9 calls) sum_band : 4.60s CPU 4.65s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.85s CPU 0.88s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 380 calls) cegterg : 27.91s CPU 28.37s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.84s WALL ( 180 calls) addusdens : 0.69s CPU 0.70s WALL ( 9 calls) Called by *egterg: h_psi : 15.94s CPU 16.21s WALL ( 841 calls) s_psi : 1.02s CPU 1.07s WALL ( 841 calls) g_psi : 0.02s CPU 0.03s WALL ( 641 calls) cdiaghg : 9.06s CPU 9.17s WALL ( 801 calls) cegterg:over : 1.06s CPU 0.97s WALL ( 641 calls) cegterg:upda : 0.78s CPU 0.76s WALL ( 641 calls) cegterg:last : 0.23s CPU 0.27s WALL ( 180 calls) cdiaghg:chol : 0.45s CPU 0.53s WALL ( 801 calls) cdiaghg:inve : 0.36s CPU 0.38s WALL ( 801 calls) cdiaghg:para : 0.60s CPU 0.67s WALL ( 1602 calls) Called by h_psi: h_psi:vloc : 13.44s CPU 13.78s WALL ( 841 calls) h_psi:vnl : 2.45s CPU 2.37s WALL ( 841 calls) add_vuspsi : 1.26s CPU 1.26s WALL ( 841 calls) General routines calbec : 1.56s CPU 1.46s WALL ( 1021 calls) fft : 0.10s CPU 0.10s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 14.60s CPU 15.02s WALL ( 190256 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.56s CPU 5.89s WALL ( 190601 calls) PWSCF : 38.84s CPU 42.09s WALL This run was terminated on: 16:51:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=