Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5: 4 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 67 29 8 2511 703 114 Max 68 30 9 2514 724 119 Sum 2433 1049 317 90447 25677 4169 bravais-lattice index = 14 lattice parameter (alat) = 7.4965 a.u. unit-cell volume = 421.2919 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 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)= 7.496543 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Pd 18.00 106.42000 Pd( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 90447 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 196, 82) NL pseudopotentials 0.20 Mb ( 98, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2514) G-vector shells 0.00 Mb ( 510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 196, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.34 Mb ( 136, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 67.99776, renormalised to 68.00000 Starting wfc are 78 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8.8 secs total energy = -941.22636443 Ry Harris-Foulkes estimate = -941.65203349 Ry estimated scf accuracy < 0.51630349 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 2.5 total cpu time spent up to now is 12.4 secs total energy = -941.25811534 Ry Harris-Foulkes estimate = -941.81630846 Ry estimated scf accuracy < 1.32440398 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.5 secs total energy = -941.50642236 Ry Harris-Foulkes estimate = -941.50839680 Ry estimated scf accuracy < 0.00473358 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 3.6 total cpu time spent up to now is 19.6 secs total energy = -941.50765340 Ry Harris-Foulkes estimate = -941.50776166 Ry estimated scf accuracy < 0.00019085 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 2.5 total cpu time spent up to now is 22.8 secs total energy = -941.50770119 Ry Harris-Foulkes estimate = -941.50770408 Ry estimated scf accuracy < 0.00000671 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-09, avg # of iterations = 2.6 total cpu time spent up to now is 26.0 secs total energy = -941.50770229 Ry Harris-Foulkes estimate = -941.50770237 Ry estimated scf accuracy < 0.00000030 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 2.5 total cpu time spent up to now is 29.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -64.7791 -64.7791 -64.7364 -64.7364 -64.7364 -64.7364 -33.6266 -33.6266 -33.6266 -33.6266 -33.5103 -33.5103 -29.2128 -29.2128 -29.2128 -29.2128 -29.1973 -29.1973 -29.1527 -29.1527 -28.9794 -28.9794 -28.9794 -28.9794 -2.5982 -2.5982 -2.5982 -2.5982 -1.5746 -1.5746 -1.5746 -1.5746 -1.5625 -1.5625 8.9709 8.9709 13.9407 13.9407 14.8627 14.8627 14.8627 14.8627 14.9041 14.9041 14.9400 14.9400 14.9400 14.9400 17.1896 17.1896 17.1896 17.1896 17.3841 17.3841 18.3906 18.3906 18.3906 18.3906 18.9117 18.9117 18.9263 18.9263 19.2497 19.2497 19.3064 19.3064 19.3064 19.3064 19.4412 19.4412 19.4412 19.4412 23.6664 23.6664 26.9913 26.9913 26.9913 26.9913 28.5557 28.5557 28.6801 28.6801 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 0.5665 0.5665 0.5665 0.5665 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 ( 3206 PWs) bands (ev): -64.7766 -64.7766 -64.7390 -64.7390 -64.7365 -64.7365 -33.6266 -33.6266 -33.6197 -33.6197 -33.5172 -33.5172 -29.2114 -29.2114 -29.2069 -29.2069 -29.1852 -29.1852 -29.1548 -29.1548 -28.9945 -28.9945 -28.9840 -28.9840 -2.5963 -2.5963 -2.5929 -2.5929 -1.5723 -1.5723 -1.5666 -1.5666 -1.5604 -1.5604 9.2447 9.2447 14.1189 14.1189 14.6675 14.6675 14.9576 14.9576 14.9761 14.9761 14.9823 14.9823 15.1041 15.1041 16.7991 16.7991 16.9398 16.9398 17.1954 17.1954 17.8670 17.8670 18.3508 18.3508 18.4353 18.4353 18.5577 18.5577 18.6504 18.6504 18.7420 18.7420 19.3727 19.3727 20.4412 20.4412 20.6078 20.6078 24.1984 24.1984 26.9593 26.9593 27.2060 27.2060 28.3821 28.3821 28.4838 28.4838 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3214 PWs) bands (ev): -64.7701 -64.7701 -64.7455 -64.7455 -64.7364 -64.7364 -33.6267 -33.6267 -33.6021 -33.6021 -33.5352 -33.5352 -29.2113 -29.2113 -29.1922 -29.1922 -29.1618 -29.1618 -29.1486 -29.1486 -29.0348 -29.0348 -28.9935 -28.9935 -2.5925 -2.5925 -2.5819 -2.5819 -1.5677 -1.5677 -1.5559 -1.5559 -1.5503 -1.5503 9.9842 9.9842 13.7017 13.7017 14.6670 14.6670 15.0344 15.0344 15.0563 15.0563 15.1331 15.1331 15.6404 15.6404 16.4548 16.4548 16.6417 16.6417 16.9570 16.9570 16.9703 16.9703 17.7725 17.7725 17.9237 17.9237 17.9543 17.9543 18.0851 18.0851 18.4903 18.4903 19.3739 19.3739 22.1286 22.1286 22.3421 22.3421 23.8983 23.8983 26.7821 26.7821 26.9898 26.9898 27.0109 27.0109 27.7808 27.7808 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 0.9946 0.9946 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 ( 3218 PWs) bands (ev): -64.7650 -64.7650 -64.7507 -64.7507 -64.7364 -64.7364 -33.6268 -33.6268 -33.5877 -33.5877 -33.5497 -33.5497 -29.2115 -29.2115 -29.1773 -29.1773 -29.1725 -29.1725 -29.1089 -29.1089 -29.0760 -29.0760 -28.9986 -28.9986 -2.5904 -2.5904 -2.5767 -2.5767 -1.5652 -1.5652 -1.5537 -1.5537 -1.5422 -1.5422 10.6019 10.6019 12.9019 12.9019 14.9643 14.9643 15.0430 15.0430 15.0694 15.0694 15.2248 15.2248 16.0390 16.0390 16.5271 16.5271 16.6666 16.6666 16.6668 16.6668 16.8875 16.8875 17.4188 17.4188 17.5225 17.5225 17.5821 17.5821 17.6642 17.6642 18.4683 18.4683 19.3741 19.3741 23.3641 23.3641 23.5935 23.5935 23.7395 23.7395 25.4567 25.4567 25.7675 25.7675 26.8488 26.8488 27.8549 27.8549 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 0.9945 0.9945 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 ( 3207 PWs) bands (ev): -64.7743 -64.7743 -64.7400 -64.7400 -64.7378 -64.7378 -33.6230 -33.6230 -33.6170 -33.6170 -33.5238 -33.5238 -29.2117 -29.2117 -29.2030 -29.2030 -29.1764 -29.1764 -29.1520 -29.1520 -29.0086 -29.0086 -28.9874 -28.9874 -2.5937 -2.5937 -2.5893 -2.5893 -1.5684 -1.5684 -1.5617 -1.5617 -1.5586 -1.5586 9.5065 9.5065 14.2701 14.2701 14.7273 14.7273 14.8645 14.8645 14.9165 14.9165 15.1060 15.1060 15.2277 15.2277 16.3851 16.3851 16.7536 16.7536 17.3202 17.3202 17.5194 17.5194 18.0849 18.0849 18.2342 18.2342 18.3820 18.3820 18.5350 18.5350 18.9644 18.9644 19.1593 19.1593 20.1761 20.1761 21.2647 21.2647 24.8654 24.8654 26.5339 26.5339 27.4248 27.4248 27.6762 27.6762 28.6872 28.6872 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 = 0.0000 0.1667 0.3333 ( 3219 PWs) bands (ev): -64.7681 -64.7681 -64.7457 -64.7457 -64.7383 -64.7383 -33.6218 -33.6218 -33.6018 -33.6018 -33.5409 -33.5409 -29.2120 -29.2120 -29.1962 -29.1962 -29.1611 -29.1611 -29.1342 -29.1342 -29.0426 -29.0426 -28.9972 -28.9972 -2.5897 -2.5897 -2.5812 -2.5812 -1.5634 -1.5634 -1.5562 -1.5562 -1.5479 -1.5479 10.2036 10.2036 13.8603 13.8603 14.7183 14.7183 14.8990 14.8990 15.0094 15.0094 15.4135 15.4135 15.5503 15.5503 16.1492 16.1492 16.5569 16.5569 16.8811 16.8811 17.2670 17.2670 17.5606 17.5606 17.7685 17.7685 17.9955 17.9955 18.2702 18.2702 18.5425 18.5425 19.0227 19.0227 21.0398 21.0398 22.7598 22.7598 24.2395 24.2395 25.2932 25.2932 27.4268 27.4268 27.7901 27.7901 28.5054 28.5054 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 = 0.0000 0.1667-0.5000 ( 3240 PWs) bands (ev): -64.7631 -64.7631 -64.7507 -64.7507 -64.7383 -64.7383 -33.6218 -33.6218 -33.5882 -33.5882 -33.5550 -33.5550 -29.2123 -29.2123 -29.1931 -29.1931 -29.1565 -29.1565 -29.1055 -29.1055 -29.0752 -29.0752 -29.0029 -29.0029 -2.5881 -2.5881 -2.5771 -2.5771 -1.5610 -1.5610 -1.5556 -1.5556 -1.5408 -1.5408 10.7623 10.7623 13.1516 13.1516 14.8599 14.8599 14.9443 14.9443 15.1626 15.1626 15.3333 15.3333 15.9770 15.9770 16.1905 16.1905 16.6157 16.6157 16.7156 16.7156 17.0401 17.0401 17.2627 17.2627 17.5541 17.5541 17.7043 17.7043 18.0173 18.0173 18.3766 18.3766 19.0087 19.0087 21.7778 21.7778 23.4849 23.4849 23.9503 23.9503 24.8486 24.8486 26.1765 26.1765 28.0561 28.0561 28.2613 28.2613 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 = 0.0000 0.3333 0.3333 ( 3227 PWs) bands (ev): -64.7627 -64.7627 -64.7471 -64.7471 -64.7422 -64.7422 -33.6114 -33.6114 -33.5984 -33.5984 -33.5559 -33.5559 -29.2214 -29.2214 -29.1896 -29.1896 -29.1570 -29.1570 -29.1106 -29.1106 -29.0614 -29.0614 -29.0059 -29.0059 -2.5850 -2.5850 -2.5789 -2.5789 -1.5596 -1.5596 -1.5550 -1.5550 -1.5400 -1.5400 10.7593 10.7593 14.0636 14.0636 14.3664 14.3664 14.7945 14.7945 15.2969 15.2969 15.6702 15.6702 15.7046 15.7046 15.9831 15.9831 16.1138 16.1138 17.1041 17.1041 17.3663 17.3663 17.4554 17.4554 17.5548 17.5548 17.7488 17.7488 18.1023 18.1023 18.4563 18.4563 18.6539 18.6539 20.3646 20.3646 22.3412 22.3412 24.0011 24.0011 25.3699 25.3699 28.4449 28.4449 28.8029 28.8029 28.8372 28.8372 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 = 0.0000 0.3333-0.5000 ( 3230 PWs) bands (ev): -64.7578 -64.7578 -64.7507 -64.7507 -64.7435 -64.7435 -33.6081 -33.6081 -33.5890 -33.5890 -33.5693 -33.5693 -29.2261 -29.2261 -29.1852 -29.1852 -29.1524 -29.1524 -29.0974 -29.0974 -29.0746 -29.0746 -29.0114 -29.0114 -2.5832 -2.5832 -2.5772 -2.5772 -1.5591 -1.5591 -1.5543 -1.5543 -1.5347 -1.5347 11.1545 11.1545 13.7343 13.7343 14.3877 14.3877 14.7504 14.7504 15.5405 15.5405 15.6043 15.6043 15.8102 15.8102 16.0381 16.0381 16.6179 16.6179 16.7019 16.7019 17.1136 17.1136 17.2984 17.2984 17.5612 17.5612 17.6475 17.6475 18.2048 18.2048 18.3097 18.3097 18.3645 18.3645 20.6494 20.6494 21.2544 21.2544 24.9903 24.9903 25.3664 25.3664 27.4350 27.4350 28.5917 28.5917 29.4342 29.4342 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 = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -64.7506 -64.7506 -64.7506 -64.7506 -64.7506 -64.7506 -33.5918 -33.5918 -33.5883 -33.5883 -33.5869 -33.5869 -29.2330 -29.2330 -29.1753 -29.1753 -29.1559 -29.1559 -29.0930 -29.0930 -29.0751 -29.0751 -29.0153 -29.0153 -2.5813 -2.5813 -2.5767 -2.5767 -1.5607 -1.5607 -1.5520 -1.5520 -1.5304 -1.5304 11.4117 11.4117 14.0526 14.0526 14.0953 14.0953 14.6573 14.6573 15.6912 15.6912 15.7284 15.7284 15.8058 15.8058 16.2406 16.2406 16.6595 16.6595 16.7173 16.7173 17.1652 17.1652 17.2101 17.2101 17.2900 17.2900 17.6883 17.6883 17.9300 17.9300 18.2312 18.2312 18.3232 18.3232 20.3555 20.3555 20.3709 20.3709 25.5833 25.5833 25.8840 25.8840 28.2953 28.2953 28.3204 28.3204 28.9865 28.9865 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 0.1667 ( 3188 PWs) bands (ev): -64.7720 -64.7720 -64.7400 -64.7400 -64.7400 -64.7400 -33.6175 -33.6175 -33.6168 -33.6168 -33.5300 -33.5300 -29.2198 -29.2198 -29.1910 -29.1910 -29.1740 -29.1740 -29.1452 -29.1452 -29.0215 -29.0215 -28.9892 -28.9892 -2.5915 -2.5915 -2.5862 -2.5862 -1.5649 -1.5649 -1.5579 -1.5579 -1.5567 -1.5567 9.7532 9.7532 14.2559 14.2559 14.7843 14.7843 14.9205 14.9205 14.9215 14.9215 15.2590 15.2590 15.2808 15.2808 16.0622 16.0622 16.9436 16.9436 16.9510 16.9510 17.7026 17.7026 17.7778 17.7778 18.0651 18.0651 18.1195 18.1195 18.2106 18.2106 19.1124 19.1124 19.3774 19.3774 20.4747 20.4747 20.6839 20.6839 25.7861 25.7861 26.7688 26.7688 27.1865 27.1865 27.2464 27.2464 28.1509 28.1514 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 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3221 PWs) bands (ev): -64.7662 -64.7662 -64.7458 -64.7458 -64.7400 -64.7400 -33.6175 -33.6175 -33.6017 -33.6017 -33.5461 -33.5461 -29.2251 -29.2251 -29.1848 -29.1848 -29.1615 -29.1615 -29.1269 -29.1269 -29.0481 -29.0481 -28.9978 -28.9978 -2.5881 -2.5881 -2.5805 -2.5805 -1.5612 -1.5612 -1.5558 -1.5558 -1.5464 -1.5464 10.3939 10.3939 13.8780 13.8780 14.5650 14.5650 15.0751 15.0751 15.2598 15.2598 15.4805 15.4805 15.5047 15.5047 16.1032 16.1032 16.5671 16.5671 16.6028 16.6028 17.3614 17.3614 17.5589 17.5589 17.6621 17.6621 17.9314 17.9314 18.1322 18.1322 18.6820 18.6820 19.0471 19.0471 21.1674 21.1674 21.4473 21.4473 24.3016 24.3016 25.5396 25.5396 27.0951 27.0951 28.2117 28.2117 28.3728 28.3728 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 ( 3232 PWs) bands (ev): -64.7614 -64.7614 -64.7507 -64.7507 -64.7400 -64.7400 -33.6176 -33.6176 -33.5886 -33.5886 -33.5596 -33.5596 -29.2265 -29.2265 -29.1843 -29.1843 -29.1527 -29.1527 -29.1126 -29.1126 -29.0659 -29.0659 -29.0039 -29.0039 -2.5865 -2.5865 -2.5775 -2.5775 -1.5578 -1.5578 -1.5570 -1.5570 -1.5402 -1.5402 10.8761 10.8761 13.3845 13.3845 14.4693 14.4693 15.1782 15.1782 15.3024 15.3024 15.6369 15.6369 15.9868 15.9868 16.1272 16.1272 16.2940 16.2940 16.3772 16.3772 17.2772 17.2772 17.5357 17.5357 17.5911 17.5911 17.7596 17.7596 18.0542 18.0542 18.2102 18.2102 18.9269 18.9269 21.9489 21.9489 22.0673 22.0673 23.1720 23.1720 24.7340 24.7340 27.0391 27.0391 28.6597 28.6597 29.2462 29.2462 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 ( 3231 PWs) bands (ev): -64.7613 -64.7613 -64.7471 -64.7471 -64.7435 -64.7435 -33.6083 -33.6083 -33.5987 -33.5987 -33.5598 -33.5598 -29.2387 -29.2387 -29.1749 -29.1749 -29.1577 -29.1577 -29.1192 -29.1192 -29.0527 -29.0527 -29.0025 -29.0025 -2.5851 -2.5851 -2.5791 -2.5791 -1.5618 -1.5618 -1.5521 -1.5521 -1.5411 -1.5411 10.8433 10.8433 13.8341 13.8341 14.5761 14.5761 15.2140 15.2140 15.3357 15.3357 15.5044 15.5044 15.8763 15.8763 16.1142 16.1142 16.1969 16.1969 16.6143 16.6143 17.2884 17.2884 17.4581 17.4581 17.6314 17.6314 17.6867 17.6867 18.0558 18.0558 18.7572 18.7572 18.9607 18.9607 20.2473 20.2473 21.7045 21.7045 22.8077 22.8077 26.0558 26.0558 26.4488 26.4488 28.0262 28.0262 30.0086 30.0086 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 0.3333-0.5000 ( 3220 PWs) bands (ev): -64.7568 -64.7568 -64.7506 -64.7506 -64.7445 -64.7445 -33.6059 -33.6059 -33.5894 -33.5894 -33.5722 -33.5722 -29.2437 -29.2437 -29.1730 -29.1730 -29.1516 -29.1516 -29.1211 -29.1211 -29.0496 -29.0496 -29.0074 -29.0074 -2.5835 -2.5835 -2.5782 -2.5782 -1.5623 -1.5623 -1.5511 -1.5511 -1.5367 -1.5367 11.1202 11.1202 13.9339 13.9339 14.2655 14.2655 15.2746 15.2746 15.3910 15.3910 15.6683 15.6683 15.8473 15.8473 16.2499 16.2499 16.3548 16.3548 16.4401 16.4401 17.1030 17.1030 17.4147 17.4147 17.6698 17.6698 17.7676 17.7676 18.2016 18.2016 18.3025 18.3025 18.7382 18.7382 20.5270 20.5270 21.1542 21.1542 22.6592 22.6592 25.3840 25.3840 27.1392 27.1392 28.2984 28.2984 28.8944 28.8944 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 ( 3228 PWs) bands (ev): -64.7506 -64.7506 -64.7506 -64.7506 -64.7506 -64.7506 -33.5920 -33.5920 -33.5897 -33.5897 -33.5867 -33.5867 -29.2504 -29.2504 -29.1622 -29.1622 -29.1595 -29.1595 -29.1232 -29.1232 -29.0406 -29.0406 -29.0108 -29.0108 -2.5822 -2.5822 -2.5788 -2.5788 -1.5648 -1.5648 -1.5495 -1.5495 -1.5337 -1.5337 11.2508 11.2508 14.2695 14.2695 14.3031 14.3031 15.0647 15.0647 15.3435 15.3435 15.7282 15.7282 15.7492 15.7492 16.3789 16.3789 16.5358 16.5358 16.7727 16.7727 16.8025 16.8025 17.5529 17.5529 17.5717 17.5717 17.7064 17.7064 18.1460 18.1460 18.3643 18.3643 18.6601 18.6601 20.1047 20.1047 20.1095 20.1095 23.1330 23.1330 26.1819 26.1819 26.1932 26.1932 27.7529 27.7529 28.7515 28.7515 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 = 0.3333 0.3333 0.3333 ( 3235 PWs) bands (ev): -64.7577 -64.7577 -64.7471 -64.7471 -64.7471 -64.7471 -33.6005 -33.6005 -33.5982 -33.5982 -33.5701 -33.5701 -29.2584 -29.2584 -29.1670 -29.1670 -29.1540 -29.1540 -29.1321 -29.1321 -29.0343 -29.0343 -28.9995 -28.9995 -2.5849 -2.5849 -2.5800 -2.5800 -1.5670 -1.5670 -1.5462 -1.5462 -1.5419 -1.5419 10.9837 10.9837 13.8857 13.8857 15.0124 15.0124 15.0577 15.0577 15.5018 15.5018 15.7956 15.7956 15.8616 15.8616 16.2004 16.2004 16.2261 16.2261 16.8277 16.8277 16.8757 16.8757 17.4786 17.4786 17.5995 17.5995 17.8424 17.8424 17.9937 17.9937 19.0195 19.0195 19.5016 19.5016 19.9142 19.9142 20.0082 20.0082 22.4838 22.4838 24.8363 24.8363 24.9199 24.9199 27.9084 27.9084 31.0986 31.0986 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 0.0153 0.0153 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 ( 3218 PWs) bands (ev): -64.7542 -64.7542 -64.7506 -64.7506 -64.7471 -64.7471 -33.5999 -33.5999 -33.5902 -33.5902 -33.5798 -33.5798 -29.2658 -29.2658 -29.1692 -29.1692 -29.1478 -29.1478 -29.1384 -29.1384 -29.0225 -29.0225 -29.0014 -29.0014 -2.5841 -2.5841 -2.5807 -2.5807 -1.5694 -1.5694 -1.5456 -1.5456 -1.5394 -1.5394 11.0357 11.0357 14.3535 14.3535 14.4666 14.4666 15.2449 15.2449 15.6500 15.6500 15.8872 15.8872 15.9080 15.9080 16.2037 16.2037 16.2932 16.2932 16.6747 16.6747 17.0956 17.0956 17.5085 17.5085 17.6222 17.6222 17.9783 17.9783 18.0974 18.0974 18.7886 18.7886 18.9508 18.9508 19.8655 19.8655 20.4471 20.4471 21.4027 21.4027 24.3750 24.3750 25.3995 25.3995 26.6938 26.6938 31.4648 31.4648 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 = 0.3333-0.5000-0.5000 ( 3224 PWs) bands (ev): -64.7506 -64.7506 -64.7506 -64.7506 -64.7506 -64.7506 -33.5924 -33.5924 -33.5917 -33.5917 -33.5868 -33.5868 -29.2744 -29.2744 -29.1734 -29.1734 -29.1470 -29.1470 -29.1393 -29.1393 -29.0088 -29.0088 -29.0016 -29.0016 -2.5839 -2.5839 -2.5827 -2.5827 -1.5732 -1.5732 -1.5444 -1.5444 -1.5390 -1.5390 10.9884 10.9884 14.6511 14.6511 14.6587 14.6587 14.9127 14.9127 15.9547 15.9547 15.9951 15.9951 15.9991 15.9991 16.3555 16.3555 16.3760 16.3760 16.5419 16.5419 17.2177 17.2177 17.6644 17.6644 17.7770 17.7770 17.8361 17.8361 18.0074 18.0074 18.8177 18.8177 19.3799 19.3799 19.3887 19.3887 19.5194 19.5194 21.1838 21.1838 24.7196 24.7196 24.7900 24.7900 25.4134 25.4134 31.7939 31.7939 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 0.9916 0.9916 0.9841 0.9841 0.0042 0.0042 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 ( 3184 PWs) bands (ev): -64.7505 -64.7505 -64.7505 -64.7505 -64.7505 -64.7505 -33.5926 -33.5926 -33.5926 -33.5926 -33.5870 -33.5870 -29.2840 -29.2840 -29.1818 -29.1818 -29.1418 -29.1418 -29.1418 -29.1418 -28.9970 -28.9970 -28.9970 -28.9970 -2.5844 -2.5844 -2.5844 -2.5844 -1.5774 -1.5774 -1.5409 -1.5409 -1.5409 -1.5409 10.8770 10.8770 14.7552 14.7552 14.7552 14.7552 14.7562 14.7562 16.1439 16.1439 16.1439 16.1439 16.4085 16.4085 16.6830 16.6830 16.8917 16.8917 16.8917 16.8917 17.3877 17.3877 17.4262 17.4262 17.4262 17.4262 17.6680 17.6680 17.6680 17.6680 18.8988 18.8988 19.0776 19.0776 19.0776 19.0776 20.0268 20.0268 20.4036 20.4036 24.2404 24.2404 24.3923 24.3923 24.3923 24.3923 33.2810 33.2816 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 the Fermi energy is 19.4449 ev ! total energy = -941.50770235 Ry Harris-Foulkes estimate = -941.50770236 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -279.50127257 Ry hartree contribution = 189.64305293 Ry xc contribution = -141.03418556 Ry ewald contribution = -710.61526229 Ry smearing contrib. (-TS) = -0.00003486 Ry convergence has been achieved in 7 iterations Writing output data file SnPd3.save init_run : 1.05s CPU 1.13s WALL ( 1 calls) electrons : 25.73s CPU 26.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.82s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 21.32s CPU 21.67s WALL ( 8 calls) sum_band : 3.77s CPU 3.83s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.64s CPU 0.68s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 340 calls) cegterg : 20.68s CPU 21.00s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.72s WALL ( 160 calls) addusdens : 0.48s CPU 0.48s WALL ( 8 calls) Called by *egterg: h_psi : 13.04s CPU 13.26s WALL ( 588 calls) s_psi : 0.98s CPU 1.01s WALL ( 588 calls) g_psi : 0.01s CPU 0.02s WALL ( 408 calls) cdiaghg : 5.44s CPU 5.54s WALL ( 548 calls) cegterg:over : 0.70s CPU 0.69s WALL ( 408 calls) cegterg:upda : 0.50s CPU 0.45s WALL ( 408 calls) cegterg:last : 0.21s CPU 0.21s WALL ( 160 calls) cdiaghg:chol : 0.32s CPU 0.32s WALL ( 548 calls) cdiaghg:inve : 0.21s CPU 0.22s WALL ( 548 calls) cdiaghg:para : 0.36s CPU 0.40s WALL ( 1096 calls) Called by h_psi: h_psi:vloc : 11.19s CPU 11.44s WALL ( 588 calls) h_psi:vnl : 1.80s CPU 1.79s WALL ( 588 calls) add_vuspsi : 0.96s CPU 0.98s WALL ( 588 calls) General routines calbec : 1.08s CPU 1.06s WALL ( 748 calls) fft : 0.06s CPU 0.08s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 12.40s CPU 12.57s WALL ( 164008 calls) interpolate : 0.02s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 4.45s CPU 4.64s WALL ( 164314 calls) PWSCF : 29.85s CPU 31.33s WALL This run was terminated on: 21: 5:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=