Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:51:22 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 41 11 5882 1665 245 Max 95 42 12 5889 1688 252 Sum 6817 2957 829 423701 120665 17845 bravais-lattice index = 14 lattice parameter (alat) = 12.5381 a.u. unit-cell volume = 1971.0591 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 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)= 12.538143 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 S 6.00 32.06500 S( 1.00) Pd 18.00 106.42000 Pd( 1.00) Y 11.00 88.90590 Y( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -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 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 423701 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 120665 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 428, 214) NL pseudopotentials 1.78 Mb ( 214, 544) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5885) G-vector shells 0.01 Mb ( 1233) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.59 Mb ( 428, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 3.55 Mb ( 544, 2, 214) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 177.98931, renormalised to 178.00000 Starting wfc are 236 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 74.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 2.7 total cpu time spent up to now is 41.4 secs total energy = -1891.90140079 Ry Harris-Foulkes estimate = -1892.71424743 Ry estimated scf accuracy < 1.10902138 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-04, avg # of iterations = 4.1 total cpu time spent up to now is 63.0 secs total energy = -1891.23693556 Ry Harris-Foulkes estimate = -1893.25548339 Ry estimated scf accuracy < 5.83048059 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-04, avg # of iterations = 3.5 total cpu time spent up to now is 81.6 secs total energy = -1892.42733402 Ry Harris-Foulkes estimate = -1892.46932549 Ry estimated scf accuracy < 0.13104908 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 2.4 total cpu time spent up to now is 95.9 secs total energy = -1892.43831051 Ry Harris-Foulkes estimate = -1892.44224592 Ry estimated scf accuracy < 0.01143385 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-06, avg # of iterations = 6.0 total cpu time spent up to now is 116.5 secs total energy = -1892.44044288 Ry Harris-Foulkes estimate = -1892.44045554 Ry estimated scf accuracy < 0.00007713 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 3.8 total cpu time spent up to now is 136.8 secs total energy = -1892.44047866 Ry Harris-Foulkes estimate = -1892.44048248 Ry estimated scf accuracy < 0.00000774 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 2.7 total cpu time spent up to now is 153.3 secs total energy = -1892.44048054 Ry Harris-Foulkes estimate = -1892.44048194 Ry estimated scf accuracy < 0.00000267 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 2.6 total cpu time spent up to now is 168.0 secs total energy = -1892.44048106 Ry Harris-Foulkes estimate = -1892.44048105 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-12, avg # of iterations = 3.2 total cpu time spent up to now is 186.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15155 PWs) bands (ev): -72.5399 -72.5399 -72.5399 -72.5399 -72.5399 -72.5399 -72.5388 -72.5388 -72.5388 -72.5388 -72.5388 -72.5388 -41.3861 -41.3861 -41.3857 -41.3857 -41.3857 -41.3857 -41.3825 -41.3825 -41.3825 -41.3825 -41.3810 -41.3810 -37.0954 -37.0954 -37.0925 -37.0925 -37.0925 -37.0925 -37.0918 -37.0918 -37.0918 -37.0918 -37.0906 -37.0906 -36.7132 -36.7132 -36.7132 -36.7132 -36.7128 -36.7128 -36.6954 -36.6954 -36.6954 -36.6954 -36.6952 -36.6952 -31.1104 -31.1104 -31.1101 -31.1101 -12.0939 -12.0939 -12.0823 -12.0823 -10.6635 -10.6635 -10.6635 -10.6635 -10.6446 -10.6446 -10.6446 -10.6446 -2.5105 -2.5105 -1.3701 -1.3701 -1.3577 -1.3577 -1.3577 -1.3577 -0.9630 -0.9630 -0.9437 -0.9437 -0.9437 -0.9437 -0.7404 -0.7404 5.1543 5.1543 5.1543 5.1543 5.3788 5.3788 6.1250 6.1250 6.1250 6.1250 6.1714 6.1714 6.4443 6.4443 6.4443 6.4443 6.5028 6.5028 6.5549 6.5549 6.5549 6.5549 7.0501 7.0501 7.0501 7.0501 7.0812 7.0812 7.4270 7.4270 7.4396 7.4396 7.4396 7.4396 8.4843 8.4843 8.4843 8.4843 8.7793 8.7793 8.8363 8.8363 9.0711 9.0711 9.0711 9.0711 9.0739 9.0739 9.1061 9.1061 9.1061 9.1061 9.1143 9.1143 9.2067 9.2067 9.2067 9.2067 9.2687 9.2687 9.2687 9.2687 9.6300 9.6300 9.6970 9.6970 9.6970 9.6970 10.0786 10.0786 10.1502 10.1502 10.1502 10.1502 10.5060 10.5060 10.5715 10.5715 10.5715 10.5715 10.7214 10.7214 10.7506 10.7506 11.0562 11.0562 11.0690 11.0690 11.0690 11.0690 11.0763 11.0763 11.3328 11.3328 11.3328 11.3328 11.4716 11.4716 12.2479 12.2479 12.2479 12.2479 13.7400 13.7400 13.7400 13.7400 13.7716 13.7716 14.5442 14.5442 14.8464 14.8464 14.8464 14.8464 15.0274 15.0274 15.0274 15.0274 15.1131 15.1131 15.3006 15.3006 15.3006 15.3006 15.8120 15.8120 16.0279 16.0279 16.0279 16.0279 17.8794 17.8794 17.8796 17.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 ( 15075 PWs) bands (ev): -72.5399 -72.5399 -72.5398 -72.5398 -72.5397 -72.5397 -72.5390 -72.5390 -72.5388 -72.5388 -72.5388 -72.5388 -41.3860 -41.3860 -41.3858 -41.3858 -41.3853 -41.3853 -41.3829 -41.3829 -41.3824 -41.3824 -41.3813 -41.3813 -37.0951 -37.0951 -37.0932 -37.0932 -37.0923 -37.0923 -37.0916 -37.0916 -37.0916 -37.0916 -37.0908 -37.0908 -36.7131 -36.7131 -36.7130 -36.7130 -36.7105 -36.7105 -36.6979 -36.6979 -36.6954 -36.6954 -36.6953 -36.6953 -31.1103 -31.1103 -31.1101 -31.1101 -12.0923 -12.0923 -12.0840 -12.0840 -10.6610 -10.6610 -10.6606 -10.6606 -10.6476 -10.6476 -10.6472 -10.6472 -2.3704 -2.3704 -1.5679 -1.5679 -1.3607 -1.3607 -1.3549 -1.3549 -0.9660 -0.9660 -0.9555 -0.9555 -0.9194 -0.9194 -0.7727 -0.7727 5.2450 5.2450 5.3423 5.3423 5.7141 5.7141 6.0879 6.0879 6.1177 6.1177 6.1466 6.1466 6.3364 6.3364 6.3736 6.3736 6.4277 6.4277 6.4963 6.4963 6.5166 6.5166 7.1941 7.1941 7.1979 7.1979 7.3035 7.3035 7.4163 7.4163 7.4251 7.4251 7.5886 7.5886 8.0387 8.0387 8.5465 8.5465 8.6957 8.6957 8.7442 8.7442 8.8782 8.8782 8.9886 8.9886 9.0435 9.0435 9.1159 9.1159 9.1918 9.1918 9.2020 9.2020 9.2129 9.2129 9.2321 9.2321 9.3539 9.3539 9.4352 9.4352 9.5357 9.5357 9.5460 9.5460 9.6016 9.6016 9.8367 9.8367 10.2928 10.2928 10.3068 10.3068 10.4198 10.4198 10.4425 10.4425 10.4988 10.4988 10.5649 10.5649 10.6399 10.6399 10.6587 10.6587 10.6995 10.6995 10.9339 10.9339 10.9539 10.9539 11.3946 11.3946 11.4437 11.4437 11.6541 11.6541 12.7483 12.7483 13.1856 13.1856 13.5892 13.5892 13.6131 13.6131 13.7135 13.7135 14.5188 14.5188 14.8221 14.8221 14.9440 14.9440 14.9964 14.9964 15.0900 15.0900 15.1363 15.1363 15.1430 15.1430 15.4991 15.4991 16.0839 16.0839 16.0966 16.0966 16.4545 16.4545 16.4784 16.4784 16.7695 16.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 15006 PWs) bands (ev): -72.5399 -72.5399 -72.5399 -72.5399 -72.5393 -72.5393 -72.5393 -72.5393 -72.5388 -72.5388 -72.5388 -72.5388 -41.3859 -41.3859 -41.3859 -41.3859 -41.3840 -41.3840 -41.3840 -41.3840 -41.3819 -41.3819 -41.3819 -41.3819 -37.0942 -37.0942 -37.0942 -37.0942 -37.0919 -37.0919 -37.0919 -37.0919 -37.0912 -37.0912 -37.0912 -37.0912 -36.7131 -36.7131 -36.7131 -36.7131 -36.7042 -36.7042 -36.7042 -36.7042 -36.6953 -36.6953 -36.6953 -36.6953 -31.1102 -31.1102 -31.1102 -31.1102 -12.0882 -12.0882 -12.0882 -12.0882 -10.6547 -10.6547 -10.6547 -10.6547 -10.6538 -10.6538 -10.6538 -10.6538 -2.0004 -2.0004 -2.0004 -2.0004 -1.3537 -1.3537 -1.3537 -1.3537 -0.9702 -0.9702 -0.9702 -0.9702 -0.8482 -0.8482 -0.8482 -0.8482 5.4079 5.4079 5.4079 5.4079 6.0836 6.0836 6.0836 6.0836 6.0907 6.0907 6.0907 6.0907 6.3310 6.3310 6.3310 6.3310 6.6452 6.6452 6.6452 6.6452 6.8537 6.8537 6.8537 6.8537 6.9058 6.9058 6.9058 6.9058 7.6301 7.6301 7.6301 7.6301 7.9022 7.9022 7.9022 7.9022 8.4398 8.4398 8.4398 8.4398 8.7169 8.7169 8.7169 8.7169 9.0084 9.0084 9.0084 9.0084 9.0648 9.0648 9.0648 9.0648 9.2194 9.2194 9.2194 9.2194 9.2559 9.2559 9.2559 9.2559 9.3968 9.3968 9.3968 9.3968 9.8621 9.8621 9.8621 9.8621 9.8816 9.8816 9.8816 9.8816 10.2779 10.2779 10.2779 10.2779 10.3515 10.3515 10.3515 10.3515 10.4016 10.4016 10.4016 10.4016 10.5221 10.5221 10.5221 10.5221 11.0582 11.0582 11.0582 11.0582 11.3781 11.3781 11.3781 11.3781 12.6593 12.6593 12.6593 12.6593 13.3868 13.3868 13.3868 13.3868 13.7191 13.7191 13.7191 13.7191 14.5427 14.5427 14.5427 14.5427 14.7304 14.7304 14.7304 14.7304 15.6421 15.6421 15.6421 15.6421 15.7144 15.7144 15.7144 15.7144 15.7850 15.7850 15.7850 15.7850 16.4894 16.4894 16.4894 16.4894 16.6987 16.6987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 15066 PWs) bands (ev): -72.5399 -72.5399 -72.5398 -72.5398 -72.5397 -72.5397 -72.5390 -72.5390 -72.5389 -72.5389 -72.5388 -72.5388 -41.3859 -41.3859 -41.3854 -41.3854 -41.3852 -41.3852 -41.3830 -41.3830 -41.3825 -41.3825 -41.3816 -41.3816 -37.0948 -37.0948 -37.0932 -37.0932 -37.0927 -37.0927 -37.0916 -37.0916 -37.0915 -37.0915 -37.0909 -37.0909 -36.7131 -36.7131 -36.7105 -36.7105 -36.7104 -36.7104 -36.6980 -36.6980 -36.6978 -36.6978 -36.6953 -36.6953 -31.1102 -31.1102 -31.1101 -31.1101 -12.0911 -12.0911 -12.0853 -12.0853 -10.6620 -10.6620 -10.6559 -10.6559 -10.6525 -10.6525 -10.6464 -10.6464 -2.2399 -2.2399 -1.5433 -1.5433 -1.4962 -1.4962 -1.3578 -1.3578 -1.0516 -1.0516 -0.9654 -0.9654 -0.8994 -0.8994 -0.7952 -0.7952 5.3972 5.3972 5.6741 5.6741 5.8446 5.8446 5.9020 5.9020 6.1541 6.1541 6.1831 6.1831 6.2211 6.2211 6.3090 6.3090 6.3747 6.3747 6.5488 6.5488 6.6799 6.6799 7.0948 7.0948 7.1249 7.1249 7.3657 7.3657 7.5196 7.5196 7.5832 7.5832 7.7833 7.7833 7.9544 7.9544 8.2601 8.2601 8.5173 8.5173 8.7608 8.7608 8.9013 8.9013 8.9224 8.9224 9.0265 9.0265 9.1078 9.1078 9.1456 9.1456 9.2058 9.2058 9.2304 9.2304 9.2725 9.2725 9.3210 9.3210 9.3960 9.3960 9.4535 9.4535 9.5340 9.5340 9.6744 9.6744 9.9173 9.9173 10.0495 10.0495 10.1417 10.1417 10.3180 10.3180 10.4009 10.4009 10.4252 10.4252 10.5255 10.5255 10.6326 10.6326 10.6494 10.6494 10.7524 10.7524 10.9143 10.9143 11.0322 11.0322 11.1989 11.1989 11.2102 11.2102 12.0343 12.0343 12.9461 12.9461 13.3291 13.3291 13.3951 13.3951 13.7275 13.7275 13.8060 13.8060 14.0942 14.0942 14.5675 14.5675 14.7988 14.7988 14.9161 14.9161 14.9832 14.9832 15.0236 15.0236 15.6650 15.6650 15.8560 15.8560 16.0637 16.0637 16.1302 16.1302 16.1664 16.1664 16.4625 16.4625 16.4884 16.4884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 15100 PWs) bands (ev): -72.5399 -72.5399 -72.5397 -72.5397 -72.5393 -72.5393 -72.5393 -72.5393 -72.5390 -72.5390 -72.5388 -72.5388 -41.3859 -41.3859 -41.3853 -41.3853 -41.3841 -41.3841 -41.3840 -41.3840 -41.3824 -41.3824 -41.3820 -41.3820 -37.0941 -37.0941 -37.0939 -37.0939 -37.0925 -37.0925 -37.0918 -37.0918 -37.0913 -37.0913 -37.0910 -37.0910 -36.7131 -36.7131 -36.7105 -36.7105 -36.7042 -36.7042 -36.7042 -36.7042 -36.6979 -36.6979 -36.6953 -36.6953 -31.1102 -31.1102 -31.1102 -31.1102 -12.0883 -12.0883 -12.0882 -12.0882 -10.6588 -10.6588 -10.6584 -10.6584 -10.6500 -10.6500 -10.6499 -10.6499 -1.9193 -1.9193 -1.8796 -1.8796 -1.4522 -1.4522 -1.3580 -1.3580 -1.1509 -1.1509 -0.9704 -0.9704 -0.8529 -0.8529 -0.8437 -0.8437 5.5562 5.5562 5.8096 5.8096 5.8448 5.8448 6.0046 6.0046 6.1183 6.1183 6.2407 6.2407 6.2887 6.2887 6.3201 6.3201 6.7094 6.7094 6.7263 6.7263 6.7713 6.7713 6.8705 6.8705 6.8976 6.8976 7.0776 7.0776 7.5410 7.5410 7.6619 7.6619 7.8724 7.8724 8.1750 8.1750 8.1911 8.1911 8.3241 8.3241 8.6608 8.6608 8.7563 8.7563 8.8433 8.8433 9.0112 9.0112 9.0296 9.0296 9.0572 9.0572 9.1488 9.1488 9.1952 9.1952 9.2575 9.2575 9.3779 9.3779 9.3998 9.3998 9.5123 9.5123 9.5813 9.5813 9.6947 9.6947 9.8180 9.8180 9.9859 9.9859 10.2101 10.2101 10.2393 10.2393 10.3452 10.3452 10.3864 10.3864 10.4062 10.4062 10.5249 10.5249 10.6099 10.6099 10.6916 10.6916 10.9537 10.9537 11.0982 11.0982 11.1890 11.1890 11.2107 11.2107 12.5248 12.5248 12.5645 12.5645 12.8651 12.8651 13.4815 13.4815 14.0736 14.0736 14.1009 14.1009 14.2572 14.2572 14.4316 14.4316 14.5507 14.5507 14.6464 14.6464 15.2202 15.2202 15.2323 15.2323 15.2592 15.2592 15.2663 15.2663 15.8400 15.8400 15.9489 15.9489 16.6421 16.6421 16.9195 16.9195 17.2494 17.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0232 0.0232 0.0013 0.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 15100 PWs) bands (ev): -72.5399 -72.5399 -72.5394 -72.5394 -72.5394 -72.5394 -72.5393 -72.5393 -72.5393 -72.5393 -72.5388 -72.5388 -41.3859 -41.3859 -41.3845 -41.3845 -41.3841 -41.3841 -41.3838 -41.3838 -41.3834 -41.3834 -41.3820 -41.3820 -37.0938 -37.0938 -37.0934 -37.0934 -37.0933 -37.0933 -37.0920 -37.0920 -37.0911 -37.0911 -37.0910 -37.0910 -36.7131 -36.7131 -36.7043 -36.7043 -36.7043 -36.7043 -36.7041 -36.7041 -36.7041 -36.7041 -36.6953 -36.6953 -31.1102 -31.1102 -31.1102 -31.1102 -12.0884 -12.0884 -12.0883 -12.0883 -10.6607 -10.6607 -10.6602 -10.6602 -10.6483 -10.6483 -10.6482 -10.6482 -1.7657 -1.7657 -1.6282 -1.6282 -1.6174 -1.6174 -1.4649 -1.4649 -1.3622 -1.3622 -0.9707 -0.9707 -0.8547 -0.8547 -0.8419 -0.8419 5.7356 5.7356 5.9139 5.9139 5.9259 5.9259 5.9290 5.9290 6.0523 6.0523 6.3082 6.3082 6.3851 6.3851 6.5848 6.5848 6.6270 6.6270 6.8312 6.8312 6.8618 6.8618 6.9143 6.9143 7.0792 7.0792 7.1777 7.1777 7.2475 7.2475 7.6090 7.6090 7.7579 7.7579 7.8150 7.8150 7.8414 7.8414 8.7083 8.7083 8.7148 8.7148 8.8237 8.8237 8.9097 8.9097 8.9473 8.9473 8.9608 8.9608 9.0285 9.0285 9.0840 9.0840 9.1868 9.1868 9.2569 9.2569 9.3498 9.3498 9.3921 9.3921 9.4181 9.4181 9.5224 9.5224 9.6949 9.6949 9.7153 9.7153 10.0657 10.0657 10.2065 10.2065 10.2987 10.2987 10.3104 10.3104 10.3658 10.3658 10.3688 10.3688 10.6625 10.6625 10.6930 10.6930 10.7719 10.7719 10.9085 10.9085 10.9348 10.9348 11.0019 11.0019 11.3450 11.3450 11.8885 11.8885 12.4372 12.4372 13.0472 13.0472 13.6232 13.6232 13.6686 13.6686 14.0808 14.0808 14.4644 14.4644 14.5105 14.5105 14.7057 14.7057 14.7375 14.7375 14.9089 14.9089 14.9400 14.9400 15.0839 15.0839 15.1118 15.1118 15.2921 15.2921 16.0112 16.0112 16.8180 16.8180 16.9358 16.9358 17.8313 17.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9370 0.9370 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 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 = 0.2500 0.2500 0.2500 ( 15081 PWs) bands (ev): -72.5398 -72.5398 -72.5397 -72.5397 -72.5397 -72.5397 -72.5390 -72.5390 -72.5390 -72.5390 -72.5390 -72.5390 -41.3855 -41.3855 -41.3853 -41.3853 -41.3851 -41.3851 -41.3829 -41.3829 -41.3828 -41.3828 -41.3820 -41.3820 -37.0945 -37.0945 -37.0932 -37.0932 -37.0927 -37.0927 -37.0919 -37.0919 -37.0913 -37.0913 -37.0910 -37.0910 -36.7108 -36.7108 -36.7103 -36.7103 -36.7103 -36.7103 -36.6983 -36.6983 -36.6978 -36.6978 -36.6978 -36.6978 -31.1102 -31.1102 -31.1101 -31.1101 -12.0903 -12.0903 -12.0862 -12.0862 -10.6614 -10.6614 -10.6547 -10.6547 -10.6539 -10.6539 -10.6472 -10.6472 -2.1173 -2.1173 -1.5056 -1.5056 -1.4958 -1.4958 -1.4280 -1.4280 -1.0709 -1.0709 -1.0595 -1.0595 -0.9246 -0.9246 -0.8311 -0.8311 5.7457 5.7457 5.7573 5.7573 5.9328 5.9328 5.9567 5.9567 5.9638 5.9638 5.9929 5.9929 6.2566 6.2566 6.3088 6.3088 6.5320 6.5320 6.7735 6.7735 6.8231 6.8231 6.8638 6.8638 7.2359 7.2359 7.3485 7.3485 7.3895 7.3895 7.8655 7.8655 7.8827 7.8827 8.0328 8.0328 8.1127 8.1127 8.5338 8.5338 8.5916 8.5916 8.5967 8.5967 8.6171 8.6171 8.9027 8.9027 9.0277 9.0277 9.1622 9.1622 9.2018 9.2018 9.3044 9.3044 9.3549 9.3549 9.3936 9.3936 9.5209 9.5209 9.5842 9.5842 9.6076 9.6076 9.6623 9.6623 9.7769 9.7769 9.9962 9.9962 10.0698 10.0698 10.2447 10.2447 10.3798 10.3798 10.4050 10.4050 10.4232 10.4232 10.5960 10.5960 10.6937 10.6937 10.8176 10.8176 10.8422 10.8422 10.9592 10.9592 10.9919 10.9919 11.1132 11.1132 12.2133 12.2133 12.8722 12.8722 12.9224 12.9224 13.3536 13.3536 13.9381 13.9381 13.9743 13.9743 14.0208 14.0208 14.0286 14.0286 14.9018 14.9018 14.9091 14.9091 15.1539 15.1539 15.1669 15.1669 15.2004 15.2004 15.5559 15.5559 16.2814 16.2814 16.3586 16.3586 16.3815 16.3815 16.7337 16.7337 16.9464 16.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 15118 PWs) bands (ev): -72.5397 -72.5397 -72.5397 -72.5397 -72.5394 -72.5394 -72.5394 -72.5394 -72.5390 -72.5390 -72.5390 -72.5390 -41.3854 -41.3854 -41.3853 -41.3853 -41.3840 -41.3840 -41.3840 -41.3840 -41.3825 -41.3825 -41.3825 -41.3825 -37.0940 -37.0940 -37.0938 -37.0938 -37.0924 -37.0924 -37.0921 -37.0921 -37.0912 -37.0912 -37.0911 -37.0911 -36.7107 -36.7107 -36.7103 -36.7103 -36.7042 -36.7042 -36.7042 -36.7042 -36.6981 -36.6981 -36.6977 -36.6977 -31.1102 -31.1102 -31.1102 -31.1102 -12.0884 -12.0884 -12.0883 -12.0883 -10.6588 -10.6588 -10.6586 -10.6586 -10.6501 -10.6501 -10.6500 -10.6500 -1.8060 -1.8060 -1.8027 -1.8027 -1.4208 -1.4208 -1.4169 -1.4169 -1.1391 -1.1391 -1.1305 -1.1305 -0.9035 -0.9035 -0.8939 -0.8939 5.8311 5.8311 5.8494 5.8494 5.8705 5.8705 5.8816 5.8816 6.1961 6.1961 6.1972 6.1972 6.2764 6.2764 6.2942 6.2942 6.8216 6.8216 6.8486 6.8486 6.9561 6.9561 6.9632 6.9632 7.0963 7.0963 7.1189 7.1189 7.5264 7.5264 7.5503 7.5503 8.0615 8.0615 8.0709 8.0709 8.2417 8.2417 8.2827 8.2827 8.4102 8.4102 8.4340 8.4340 8.6308 8.6308 8.6390 8.6390 9.0197 9.0197 9.1056 9.1056 9.2180 9.2180 9.2865 9.2865 9.3858 9.3858 9.3872 9.3872 9.4939 9.4939 9.5928 9.5928 9.6886 9.6886 9.7140 9.7140 9.8419 9.8419 9.9698 9.9698 10.1751 10.1751 10.1799 10.1799 10.2485 10.2485 10.3434 10.3434 10.4395 10.4395 10.4964 10.4964 10.6830 10.6830 10.7115 10.7115 10.8585 10.8585 10.9212 10.9212 11.0294 11.0294 11.0347 11.0347 12.4538 12.4538 12.4690 12.4690 12.8644 12.8644 12.8943 12.8943 13.7336 13.7336 13.7831 13.7831 14.4913 14.4913 14.4922 14.4922 14.7041 14.7041 14.7084 14.7084 14.9303 14.9303 14.9349 14.9349 15.8767 15.8767 15.8826 15.8826 16.1178 16.1178 16.1476 16.1476 16.6011 16.6011 16.6020 16.6020 17.1859 17.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8152 0.8152 0.5898 0.5898 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 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 = 0.2500-0.5000-0.5000 ( 15044 PWs) bands (ev): -72.5397 -72.5397 -72.5394 -72.5394 -72.5393 -72.5393 -72.5393 -72.5393 -72.5393 -72.5393 -72.5389 -72.5389 -41.3853 -41.3853 -41.3843 -41.3843 -41.3840 -41.3840 -41.3838 -41.3838 -41.3835 -41.3835 -41.3826 -41.3826 -37.0937 -37.0937 -37.0937 -37.0937 -37.0926 -37.0926 -37.0921 -37.0921 -37.0913 -37.0913 -37.0912 -37.0912 -36.7105 -36.7105 -36.7046 -36.7046 -36.7045 -36.7045 -36.7039 -36.7039 -36.7039 -36.7039 -36.6979 -36.6979 -31.1102 -31.1102 -31.1102 -31.1102 -12.0884 -12.0884 -12.0883 -12.0883 -10.6589 -10.6589 -10.6586 -10.6586 -10.6502 -10.6502 -10.6501 -10.6501 -1.6694 -1.6694 -1.5465 -1.5465 -1.5359 -1.5359 -1.4492 -1.4492 -1.3768 -1.3768 -1.1123 -1.1123 -0.9593 -0.9593 -0.9477 -0.9477 5.7771 5.7771 5.9153 5.9153 5.9184 5.9184 5.9530 5.9530 6.0642 6.0642 6.1115 6.1115 6.4313 6.4313 6.8262 6.8262 6.8283 6.8283 7.0882 7.0882 7.0900 7.0900 7.1259 7.1259 7.2420 7.2420 7.3409 7.3409 7.4661 7.4661 7.6319 7.6319 7.6673 7.6673 7.7625 7.7625 7.7843 7.7843 8.2571 8.2571 8.2990 8.2990 8.4494 8.4494 8.4759 8.4759 8.4864 8.4864 9.0047 9.0047 9.1456 9.1456 9.2913 9.2913 9.3128 9.3128 9.3144 9.3144 9.4998 9.4998 9.5564 9.5564 9.5928 9.5928 9.7698 9.7698 9.8505 9.8505 9.8695 9.8695 10.0336 10.0336 10.1765 10.1765 10.2060 10.2060 10.2938 10.2938 10.3587 10.3587 10.3799 10.3799 10.5033 10.5033 10.5451 10.5451 10.6421 10.6421 10.7142 10.7142 10.7562 10.7562 10.8100 10.8100 11.0083 11.0083 12.1661 12.1661 12.2791 12.2791 12.8898 12.8898 13.0468 13.0468 13.0836 13.0836 13.4185 13.4185 14.7141 14.7141 14.7467 14.7467 14.8116 14.8116 14.8241 14.8241 15.1579 15.1579 15.1910 15.1910 15.3946 15.3946 15.4053 15.4053 16.1664 16.1664 16.5496 16.5496 16.9223 16.9223 16.9556 16.9556 17.3376 17.3380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 15192 PWs) bands (ev): -72.5394 -72.5394 -72.5394 -72.5394 -72.5394 -72.5394 -72.5394 -72.5394 -72.5394 -72.5394 -72.5394 -72.5394 -41.3842 -41.3842 -41.3842 -41.3842 -41.3838 -41.3838 -41.3838 -41.3838 -41.3838 -41.3838 -41.3838 -41.3838 -37.0937 -37.0937 -37.0937 -37.0937 -37.0918 -37.0918 -37.0918 -37.0918 -37.0918 -37.0918 -37.0918 -37.0918 -36.7051 -36.7051 -36.7051 -36.7051 -36.7038 -36.7038 -36.7038 -36.7038 -36.7038 -36.7038 -36.7038 -36.7038 -31.1102 -31.1102 -31.1102 -31.1102 -12.0884 -12.0884 -12.0884 -12.0884 -10.6546 -10.6546 -10.6546 -10.6546 -10.6546 -10.6546 -10.6546 -10.6546 -1.4235 -1.4235 -1.4235 -1.4235 -1.4075 -1.4075 -1.4075 -1.4075 -1.4075 -1.4075 -1.4075 -1.4075 -1.1047 -1.1047 -1.1047 -1.1047 5.8910 5.8910 5.8910 5.8910 5.8910 5.8910 5.8910 5.8910 5.9438 5.9438 5.9438 5.9438 7.1861 7.1861 7.1861 7.1861 7.2712 7.2712 7.2712 7.2712 7.2712 7.2712 7.2712 7.2712 7.6474 7.6474 7.6474 7.6474 7.7263 7.7263 7.7263 7.7263 7.7263 7.7263 7.7263 7.7263 7.7519 7.7519 7.7519 7.7519 7.7741 7.7741 7.7741 7.7741 7.7741 7.7741 7.7741 7.7741 9.1926 9.1926 9.1926 9.1926 9.3087 9.3087 9.3087 9.3087 9.3087 9.3087 9.3087 9.3087 10.0667 10.0667 10.0667 10.0667 10.0692 10.0692 10.0692 10.0692 10.0692 10.0692 10.0692 10.0692 10.1432 10.1432 10.1432 10.1432 10.1432 10.1432 10.1432 10.1432 10.3918 10.3918 10.3918 10.3918 10.4569 10.4569 10.4569 10.4569 10.4569 10.4569 10.4569 10.4569 10.5994 10.5994 10.5994 10.5994 12.5384 12.5384 12.5384 12.5384 12.5384 12.5384 12.5384 12.5384 12.6572 12.6572 12.6572 12.6572 14.8875 14.8875 14.8875 14.8875 14.8875 14.8875 14.8875 14.8875 15.8913 15.8913 15.8913 15.8913 15.8913 15.8913 15.8913 15.8913 15.9104 15.9104 15.9104 15.9104 17.5294 17.5294 17.5294 17.5299 17.5679 17.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0087 0.0087 0.0087 0.0087 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 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 12.4740 ev ! total energy = -1892.44048106 Ry Harris-Foulkes estimate = -1892.44048106 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -873.17450571 Ry hartree contribution = 515.87004889 Ry xc contribution = -262.31984477 Ry ewald contribution = -1272.81567272 Ry smearing contrib. (-TS) = -0.00050674 Ry convergence has been achieved in 9 iterations Writing output data file YPd3S4.save init_run : 5.53s CPU 5.80s WALL ( 1 calls) electrons : 173.00s CPU 177.83s WALL ( 1 calls) Called by init_run: wfcinit : 4.58s CPU 4.71s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 149.73s CPU 151.78s WALL ( 10 calls) sum_band : 19.92s CPU 21.36s WALL ( 10 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 10 calls) v_h : 0.02s CPU 0.03s WALL ( 10 calls) v_xc : 0.18s CPU 0.18s WALL ( 10 calls) newd : 3.22s CPU 4.64s WALL ( 10 calls) mix_rho : 0.13s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 210 calls) cegterg : 145.46s CPU 147.46s WALL ( 100 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.16s WALL ( 100 calls) addusdens : 2.02s CPU 3.26s WALL ( 10 calls) Called by *egterg: h_psi : 79.00s CPU 79.99s WALL ( 475 calls) s_psi : 12.88s CPU 12.85s WALL ( 475 calls) g_psi : 0.10s CPU 0.10s WALL ( 365 calls) cdiaghg : 41.98s CPU 42.08s WALL ( 455 calls) cegterg:over : 6.54s CPU 6.51s WALL ( 365 calls) cegterg:upda : 4.33s CPU 4.33s WALL ( 365 calls) cegterg:last : 1.74s CPU 1.77s WALL ( 100 calls) cdiaghg:chol : 1.80s CPU 1.82s WALL ( 455 calls) cdiaghg:inve : 1.50s CPU 1.55s WALL ( 455 calls) cdiaghg:para : 3.10s CPU 3.15s WALL ( 910 calls) Called by h_psi: h_psi:vloc : 60.94s CPU 61.79s WALL ( 475 calls) h_psi:vnl : 17.84s CPU 18.01s WALL ( 475 calls) add_vuspsi : 8.94s CPU 9.12s WALL ( 475 calls) General routines calbec : 12.12s CPU 12.13s WALL ( 575 calls) fft : 0.74s CPU 0.74s WALL ( 304 calls) ffts : 0.06s CPU 0.04s WALL ( 80 calls) fftw : 68.56s CPU 69.59s WALL ( 276128 calls) interpolate : 0.18s CPU 0.18s WALL ( 80 calls) Parallel routines fft_scatter : 49.30s CPU 49.80s WALL ( 276512 calls) PWSCF : 3m 8.91s CPU 3m16.07s WALL This run was terminated on: 8:54:38 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=