Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:26 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 166 61 17 9674 2163 325 Max 167 62 18 9679 2184 328 Sum 5981 2217 621 348315 78205 11753 bravais-lattice index = 14 lattice parameter (alat) = 10.8508 a.u. unit-cell volume = 1277.5740 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 639.0000 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)= 10.850807 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 1.00) Pd 18.00 106.42000 Pd( 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: 348315 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 78205 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.79 Mb ( 544, 216) NL pseudopotentials 1.59 Mb ( 272, 384) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 9679) G-vector shells 0.01 Mb ( 1390) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.17 Mb ( 544, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 2.53 Mb ( 384, 2, 216) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 179.98996, renormalised to 180.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 81.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.92E-04, avg # of iterations = 3.3 total cpu time spent up to now is 31.8 secs total energy = -2015.80480456 Ry Harris-Foulkes estimate = -2016.79374887 Ry estimated scf accuracy < 1.52915070 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 3.5 total cpu time spent up to now is 48.0 secs total energy = -2015.81860939 Ry Harris-Foulkes estimate = -2016.99169788 Ry estimated scf accuracy < 2.60381994 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 3.6 total cpu time spent up to now is 61.9 secs total energy = -2016.37151334 Ry Harris-Foulkes estimate = -2016.49129519 Ry estimated scf accuracy < 0.29081152 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.2 total cpu time spent up to now is 73.1 secs total energy = -2016.42761063 Ry Harris-Foulkes estimate = -2016.43200031 Ry estimated scf accuracy < 0.01065491 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-06, avg # of iterations = 2.9 total cpu time spent up to now is 87.2 secs total energy = -2016.43015278 Ry Harris-Foulkes estimate = -2016.43050394 Ry estimated scf accuracy < 0.00064838 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-07, avg # of iterations = 3.1 total cpu time spent up to now is 100.6 secs total energy = -2016.43035630 Ry Harris-Foulkes estimate = -2016.43037529 Ry estimated scf accuracy < 0.00004388 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.3 total cpu time spent up to now is 114.2 secs total energy = -2016.43036808 Ry Harris-Foulkes estimate = -2016.43036846 Ry estimated scf accuracy < 0.00000139 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-10, avg # of iterations = 3.7 total cpu time spent up to now is 132.6 secs total energy = -2016.43036865 Ry Harris-Foulkes estimate = -2016.43036869 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 3.1 total cpu time spent up to now is 145.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9771 PWs) bands (ev): -70.3666 -70.3666 -70.3649 -70.3649 -70.3649 -70.3649 -70.3558 -70.3558 -70.3558 -70.3558 -70.3558 -70.3558 -39.2114 -39.2114 -39.2089 -39.2089 -39.2089 -39.2089 -39.1915 -39.1915 -39.1915 -39.1915 -39.1800 -39.1800 -34.9342 -34.9342 -34.9145 -34.9145 -34.9145 -34.9145 -34.9108 -34.9108 -34.9108 -34.9108 -34.9021 -34.9021 -34.5494 -34.5494 -34.5494 -34.5494 -34.5470 -34.5470 -34.4490 -34.4490 -34.4490 -34.4490 -34.4472 -34.4472 -5.3757 -5.3757 -4.5649 -4.5649 -4.5649 -4.5649 -4.5447 -4.5447 -4.3295 -4.3295 -4.2950 -4.2950 -4.2725 -4.2725 -4.2725 -4.2725 5.5106 5.5106 5.5106 5.5106 5.9777 5.9777 5.9777 5.9777 6.0213 6.0213 6.0213 6.0213 6.0915 6.0915 6.3367 6.3367 6.6773 6.6773 6.6773 6.6773 6.8192 6.8192 7.6919 7.6919 7.6919 7.6919 7.7185 7.7185 7.7185 7.7185 7.7427 7.7427 7.7427 7.7427 7.7507 7.7507 7.7964 7.7964 7.8666 7.8666 7.8666 7.8666 8.3871 8.3871 8.3871 8.3871 8.4179 8.4179 10.0578 10.0578 10.0578 10.0578 10.1040 10.1040 10.1965 10.1965 10.4706 10.4706 10.4706 10.4706 11.0487 11.0487 11.0893 11.0893 11.0893 11.0893 11.1653 11.1653 11.3839 11.3839 11.3839 11.3839 11.4048 11.4048 11.4576 11.4576 11.4576 11.4576 11.6937 11.6937 11.8619 11.8619 11.8619 11.8619 11.9774 11.9774 12.0329 12.0329 12.0329 12.0329 12.4945 12.4945 12.5367 12.5367 12.5367 12.5367 13.2391 13.2391 13.2391 13.2391 13.4370 13.4370 13.4448 13.4448 13.4481 13.4481 13.5455 13.5455 13.5455 13.5455 13.6377 13.6377 14.5940 14.5940 14.6124 14.6124 14.6124 14.6124 14.7415 14.7415 16.2934 16.2934 16.2934 16.2934 16.3824 16.3824 16.8942 16.8942 16.8942 16.8942 18.2324 18.2324 18.2324 18.2324 18.4858 18.4858 18.9504 18.9504 19.3348 19.3348 19.5610 19.5610 19.5610 19.5610 22.2503 22.2503 22.2503 22.2503 22.6776 22.6776 23.4381 23.4381 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 0.6496 0.6496 0.3247 0.3247 0.3247 0.3247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9767 PWs) bands (ev): -70.3661 -70.3661 -70.3651 -70.3651 -70.3638 -70.3638 -70.3572 -70.3572 -70.3558 -70.3558 -70.3558 -70.3558 -39.2107 -39.2107 -39.2092 -39.2092 -39.2064 -39.2064 -39.1937 -39.1937 -39.1901 -39.1901 -39.1821 -39.1821 -34.9322 -34.9322 -34.9195 -34.9195 -34.9133 -34.9133 -34.9093 -34.9093 -34.9091 -34.9091 -34.9035 -34.9035 -34.5492 -34.5492 -34.5482 -34.5482 -34.5341 -34.5341 -34.4633 -34.4633 -34.4488 -34.4488 -34.4479 -34.4479 -5.2669 -5.2669 -4.6909 -4.6909 -4.5899 -4.5899 -4.5819 -4.5819 -4.3227 -4.3227 -4.2902 -4.2902 -4.2521 -4.2521 -4.2459 -4.2459 5.5736 5.5736 5.5781 5.5781 5.9105 5.9105 5.9176 5.9176 6.0852 6.0852 6.1019 6.1019 6.1617 6.1617 6.5219 6.5219 6.5378 6.5378 6.5817 6.5817 6.6492 6.6492 7.4021 7.4021 7.5704 7.5704 7.5713 7.5713 7.6784 7.6784 7.7188 7.7188 7.7527 7.7527 7.8862 7.8862 7.9582 7.9582 8.0587 8.0587 8.1274 8.1274 8.7975 8.7975 8.8738 8.8738 8.8958 8.8958 9.5586 9.5586 9.6258 9.6258 9.7757 9.7757 9.9319 9.9319 10.2869 10.2869 10.4500 10.4500 10.8694 10.8694 10.8798 10.8798 10.9351 10.9351 10.9810 10.9810 11.2281 11.2281 11.3829 11.3829 11.4411 11.4411 11.6573 11.6573 11.7095 11.7095 11.8124 11.8124 11.8896 11.8896 11.9964 11.9964 11.9980 11.9980 12.1178 12.1178 12.1389 12.1389 12.6487 12.6487 12.6713 12.6713 12.6840 12.6840 13.1031 13.1031 13.1190 13.1190 13.1992 13.1992 13.3154 13.3154 13.3306 13.3306 13.4613 13.4613 13.4825 13.4825 13.8156 13.8156 14.1855 14.1855 14.5477 14.5477 14.6278 14.6278 15.2555 15.2555 15.8930 15.8930 16.2161 16.2161 16.2559 16.2559 16.9283 16.9283 16.9447 16.9447 17.8794 17.8794 18.4895 18.4895 18.8605 18.8605 18.9117 18.9117 20.0043 20.0043 20.1686 20.1686 20.3722 20.3722 21.4162 21.4162 21.9879 21.9879 22.8848 22.8848 22.9320 22.9320 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 0.9824 0.9824 0.1344 0.1344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9794 PWs) bands (ev): -70.3655 -70.3655 -70.3655 -70.3655 -70.3606 -70.3606 -70.3606 -70.3606 -70.3558 -70.3558 -70.3558 -70.3558 -39.2099 -39.2099 -39.2099 -39.2099 -39.1997 -39.1997 -39.1997 -39.1997 -39.1865 -39.1865 -39.1865 -39.1865 -34.9267 -34.9267 -34.9267 -34.9267 -34.9104 -34.9104 -34.9104 -34.9104 -34.9064 -34.9064 -34.9064 -34.9064 -34.5487 -34.5487 -34.5487 -34.5487 -34.4989 -34.4989 -34.4989 -34.4989 -34.4483 -34.4483 -34.4483 -34.4483 -4.9904 -4.9904 -4.9904 -4.9904 -4.6096 -4.6096 -4.6096 -4.6096 -4.3058 -4.3058 -4.3058 -4.3058 -4.2247 -4.2247 -4.2247 -4.2247 5.7096 5.7096 5.7096 5.7096 5.7633 5.7633 5.7633 5.7633 6.2349 6.2349 6.2349 6.2349 6.3546 6.3546 6.3546 6.3546 6.3848 6.3848 6.3848 6.3848 7.0173 7.0173 7.0173 7.0173 7.4708 7.4708 7.4708 7.4708 7.6412 7.6412 7.6412 7.6412 7.8384 7.8384 7.8384 7.8384 8.6188 8.6188 8.6188 8.6188 8.7152 8.7152 8.7152 8.7152 8.8347 8.8347 8.8347 8.8347 9.4472 9.4472 9.4472 9.4472 9.6121 9.6121 9.6121 9.6121 10.2942 10.2942 10.2942 10.2942 10.3863 10.3863 10.3863 10.3863 10.7275 10.7275 10.7275 10.7275 11.5499 11.5499 11.5499 11.5499 11.5923 11.5923 11.5923 11.5923 11.8736 11.8736 11.8736 11.8736 12.0012 12.0012 12.0012 12.0012 12.3137 12.3137 12.3137 12.3137 12.3348 12.3348 12.3348 12.3348 12.8303 12.8303 12.8303 12.8303 12.8839 12.8839 12.8839 12.8839 13.0971 13.0971 13.0971 13.0971 13.3015 13.3015 13.3015 13.3015 13.4054 13.4054 13.4054 13.4054 14.4676 14.4676 14.4676 14.4676 15.0130 15.0130 15.0130 15.0130 16.1583 16.1583 16.1583 16.1583 16.5853 16.5853 16.5853 16.5853 16.9687 16.9687 16.9687 16.9687 19.0034 19.0034 19.0034 19.0034 19.9424 19.9424 19.9424 19.9424 21.1892 21.1892 21.1892 21.1892 21.2548 21.2548 21.2548 21.2548 21.8262 21.8262 21.8262 21.8262 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 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 9749 PWs) bands (ev): -70.3656 -70.3656 -70.3643 -70.3643 -70.3635 -70.3635 -70.3572 -70.3572 -70.3571 -70.3571 -70.3558 -70.3558 -39.2101 -39.2101 -39.2074 -39.2074 -39.2057 -39.2057 -39.1939 -39.1939 -39.1909 -39.1909 -39.1840 -39.1840 -34.9303 -34.9303 -34.9195 -34.9195 -34.9161 -34.9161 -34.9087 -34.9087 -34.9082 -34.9082 -34.9040 -34.9040 -34.5488 -34.5488 -34.5348 -34.5348 -34.5335 -34.5335 -34.4639 -34.4639 -34.4627 -34.4627 -34.4482 -34.4482 -5.1697 -5.1697 -4.7368 -4.7368 -4.6140 -4.6140 -4.6036 -4.6036 -4.3147 -4.3147 -4.3040 -4.3040 -4.2674 -4.2674 -4.2512 -4.2512 5.5590 5.5590 5.6679 5.6679 5.7892 5.7892 5.9117 5.9117 6.0772 6.0772 6.1570 6.1570 6.2938 6.2938 6.3662 6.3662 6.4523 6.4523 6.6675 6.6675 6.8372 6.8372 7.3171 7.3171 7.5855 7.5855 7.5975 7.5975 7.6185 7.6185 7.8365 7.8365 7.8672 7.8672 7.9311 7.9311 8.0036 8.0036 8.0732 8.0732 8.2214 8.2214 9.0741 9.0741 9.0776 9.0776 9.1199 9.1199 9.2583 9.2583 9.3197 9.3197 9.7861 9.7861 9.8344 9.8344 10.2199 10.2199 10.3622 10.3622 10.5236 10.5236 10.7569 10.7569 10.7956 10.7956 10.8714 10.8714 11.1983 11.1983 11.3633 11.3633 11.4794 11.4794 11.6572 11.6572 11.7232 11.7232 11.8037 11.8037 11.9280 11.9280 11.9808 11.9808 12.1327 12.1327 12.1979 12.1979 12.2586 12.2586 12.3965 12.3965 12.6667 12.6667 12.9368 12.9368 12.9963 12.9963 13.1131 13.1131 13.2249 13.2249 13.2661 13.2661 13.2947 13.2947 13.3936 13.3936 13.5312 13.5312 13.7045 13.7045 14.0579 14.0579 14.2253 14.2253 14.7444 14.7444 15.6245 15.6245 15.8139 15.8139 15.9553 15.9553 16.1629 16.1629 16.7631 16.7631 16.9081 16.9081 17.8052 17.8052 18.7964 18.7964 19.0968 19.0968 19.2757 19.2757 19.9612 19.9612 20.5529 20.5529 20.6669 20.6669 21.2876 21.2876 22.6358 22.6358 22.7590 22.7590 22.7872 22.7872 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 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 9812 PWs) bands (ev): -70.3655 -70.3655 -70.3641 -70.3641 -70.3606 -70.3606 -70.3606 -70.3606 -70.3572 -70.3572 -70.3558 -70.3558 -39.2099 -39.2099 -39.2069 -39.2069 -39.1997 -39.1997 -39.1990 -39.1990 -39.1895 -39.1895 -39.1870 -39.1870 -34.9260 -34.9260 -34.9243 -34.9243 -34.9151 -34.9151 -34.9101 -34.9101 -34.9068 -34.9068 -34.9047 -34.9047 -34.5489 -34.5489 -34.5341 -34.5341 -34.4990 -34.4990 -34.4988 -34.4988 -34.4633 -34.4633 -34.4482 -34.4482 -4.9731 -4.9731 -4.8888 -4.8888 -4.6368 -4.6368 -4.6285 -4.6285 -4.3499 -4.3499 -4.2946 -4.2946 -4.2768 -4.2768 -4.2338 -4.2338 5.6169 5.6169 5.6500 5.6500 5.7837 5.7837 5.8095 5.8095 6.1461 6.1461 6.1980 6.1980 6.2665 6.2665 6.3571 6.3571 6.5151 6.5151 6.5310 6.5310 7.1821 7.1821 7.2799 7.2799 7.4314 7.4314 7.5352 7.5352 7.6660 7.6660 7.6864 7.6864 7.9985 7.9985 8.1584 8.1584 8.3203 8.3203 8.5276 8.5276 8.5429 8.5429 8.5802 8.5802 8.6881 8.6881 8.7674 8.7674 9.5928 9.5928 9.7654 9.7654 9.8189 9.8189 9.8593 9.8593 9.9166 9.9166 9.9523 9.9523 10.3039 10.3039 10.4058 10.4058 10.7279 10.7279 10.8884 10.8884 11.1621 11.1621 11.4833 11.4833 11.5692 11.5692 11.6065 11.6065 11.8321 11.8321 11.9229 11.9229 11.9732 11.9732 12.0248 12.0248 12.1074 12.1074 12.1557 12.1557 12.3626 12.3626 12.4484 12.4484 12.5161 12.5161 12.7940 12.7940 13.0263 13.0263 13.1034 13.1034 13.1340 13.1340 13.2215 13.2215 13.2931 13.2931 13.3969 13.3969 13.4201 13.4201 13.5295 13.5295 13.8936 13.8936 14.1099 14.1099 15.2401 15.2401 15.3439 15.3439 15.4094 15.4094 16.1400 16.1400 16.6458 16.6458 16.8851 16.8851 16.9350 16.9350 16.9929 16.9929 19.0071 19.0071 19.4080 19.4080 19.7913 19.7913 20.0930 20.0930 20.5557 20.5557 20.9315 20.9315 21.6366 21.6366 21.9618 21.9618 22.6402 22.6402 22.7453 22.7453 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 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 9748 PWs) bands (ev): -70.3654 -70.3654 -70.3612 -70.3612 -70.3606 -70.3606 -70.3606 -70.3606 -70.3600 -70.3600 -70.3558 -70.3558 -39.2099 -39.2099 -39.2025 -39.2025 -39.1994 -39.1994 -39.1976 -39.1976 -39.1948 -39.1948 -39.1876 -39.1876 -34.9236 -34.9236 -34.9211 -34.9211 -34.9205 -34.9205 -34.9116 -34.9116 -34.9054 -34.9054 -34.9047 -34.9047 -34.5490 -34.5490 -34.4999 -34.4999 -34.4994 -34.4994 -34.4982 -34.4982 -34.4981 -34.4981 -34.4481 -34.4481 -4.9535 -4.9535 -4.6601 -4.6601 -4.6571 -4.6571 -4.6417 -4.6417 -4.6095 -4.6095 -4.2799 -4.2799 -4.2588 -4.2588 -4.2426 -4.2426 5.5616 5.5616 5.5992 5.5992 5.7933 5.7933 5.7972 5.7972 6.1323 6.1323 6.1437 6.1437 6.2880 6.2880 6.3715 6.3715 6.6089 6.6089 6.6109 6.6109 7.0532 7.0532 7.5017 7.5017 7.5482 7.5482 7.8076 7.8076 7.9310 7.9310 7.9844 7.9844 8.1291 8.1291 8.1573 8.1573 8.2060 8.2060 8.3743 8.3743 8.4746 8.4746 8.5878 8.5878 8.6326 8.6326 8.6867 8.6867 8.7788 8.7788 9.5525 9.5525 9.6331 9.6331 10.1249 10.1249 10.1519 10.1519 10.3695 10.3695 10.3978 10.3978 10.4588 10.4588 10.5453 10.5453 10.6668 10.6668 11.3614 11.3614 11.4225 11.4225 11.5153 11.5153 11.6235 11.6235 11.6975 11.6975 11.8444 11.8444 11.9024 11.9024 12.0424 12.0424 12.0531 12.0531 12.1013 12.1013 12.2384 12.2384 12.3200 12.3200 12.6845 12.6845 12.8113 12.8113 12.8649 12.8649 13.1887 13.1887 13.2092 13.2092 13.2651 13.2651 13.2838 13.2838 13.4104 13.4104 13.4991 13.4991 13.5250 13.5250 13.6543 13.6543 13.7921 13.7921 14.7535 14.7535 15.3816 15.3816 15.8867 15.8867 16.0922 16.0922 16.1561 16.1561 16.7997 16.7997 17.3357 17.3357 17.3381 17.3381 18.9978 18.9978 19.4668 19.4668 19.5041 19.5041 20.5419 20.5419 20.5820 20.5820 20.6330 20.6330 22.1241 22.1241 22.1270 22.1270 23.4819 23.4819 23.6506 23.6506 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 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 9762 PWs) bands (ev): -70.3647 -70.3647 -70.3637 -70.3637 -70.3637 -70.3637 -70.3572 -70.3572 -70.3572 -70.3572 -70.3571 -70.3571 -39.2078 -39.2078 -39.2068 -39.2068 -39.2054 -39.2054 -39.1932 -39.1932 -39.1926 -39.1926 -39.1862 -39.1862 -34.9287 -34.9287 -34.9199 -34.9199 -34.9161 -34.9161 -34.9109 -34.9109 -34.9065 -34.9065 -34.9048 -34.9048 -34.5367 -34.5367 -34.5330 -34.5330 -34.5330 -34.5330 -34.4655 -34.4655 -34.4621 -34.4621 -34.4620 -34.4620 -5.0792 -5.0792 -4.7188 -4.7188 -4.7142 -4.7142 -4.5542 -4.5542 -4.3373 -4.3373 -4.3296 -4.3296 -4.2934 -4.2934 -4.2553 -4.2553 5.5890 5.5890 5.6997 5.6997 5.7098 5.7098 5.9015 5.9015 6.1293 6.1293 6.2193 6.2193 6.2793 6.2793 6.2840 6.2840 6.4716 6.4716 6.5823 6.5823 7.1675 7.1675 7.4002 7.4002 7.4579 7.4579 7.4652 7.4652 7.6230 7.6230 7.6366 7.6366 7.9318 7.9318 7.9595 7.9595 8.3533 8.3533 8.4511 8.4511 8.4792 8.4792 8.5330 8.5330 8.7940 8.7940 9.4579 9.4579 9.4638 9.4638 9.8049 9.8049 9.8062 9.8062 9.8852 9.8852 9.9247 9.9247 9.9347 9.9347 10.0661 10.0661 10.6562 10.6562 10.7684 10.7684 10.8123 10.8123 11.1751 11.1751 11.2806 11.2806 11.2828 11.2828 11.6722 11.6722 11.8748 11.8748 11.9014 11.9014 12.0153 12.0153 12.0642 12.0642 12.0768 12.0768 12.1888 12.1888 12.2402 12.2402 12.5766 12.5766 12.6294 12.6294 12.8822 12.8822 13.0832 13.0832 13.1034 13.1034 13.1895 13.1895 13.2189 13.2189 13.2510 13.2510 13.3331 13.3331 13.3672 13.3672 13.7753 13.7753 13.8869 13.8869 14.0582 14.0582 14.8479 14.8479 15.4970 15.4970 15.5705 15.5705 15.8950 15.8950 16.4505 16.4505 16.5927 16.5927 16.6491 16.6491 17.7684 17.7684 19.2814 19.2814 19.3143 19.3143 19.5384 19.5384 20.1545 20.1545 20.2311 20.2311 20.4143 20.4143 22.4774 22.4774 22.5563 22.5563 22.7828 22.7828 22.8958 22.8958 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 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 9786 PWs) bands (ev): -70.3641 -70.3641 -70.3641 -70.3641 -70.3606 -70.3606 -70.3606 -70.3606 -70.3572 -70.3572 -70.3572 -70.3572 -39.2070 -39.2070 -39.2066 -39.2066 -39.1992 -39.1992 -39.1991 -39.1991 -39.1903 -39.1903 -39.1898 -39.1898 -34.9253 -34.9253 -34.9233 -34.9233 -34.9146 -34.9146 -34.9120 -34.9120 -34.9061 -34.9061 -34.9056 -34.9056 -34.5360 -34.5360 -34.5327 -34.5327 -34.4991 -34.4991 -34.4987 -34.4987 -34.4645 -34.4645 -34.4616 -34.4616 -4.8789 -4.8789 -4.8737 -4.8737 -4.6390 -4.6390 -4.6386 -4.6386 -4.3732 -4.3732 -4.3670 -4.3670 -4.2722 -4.2722 -4.2595 -4.2595 5.6168 5.6168 5.6345 5.6345 5.7987 5.7987 5.8137 5.8137 6.1720 6.1720 6.1929 6.1929 6.3289 6.3289 6.3700 6.3700 6.4442 6.4442 6.4717 6.4717 7.3059 7.3059 7.3198 7.3198 7.4770 7.4770 7.4955 7.4955 7.7366 7.7366 7.7533 7.7533 7.9874 7.9874 7.9890 7.9890 8.4076 8.4076 8.4238 8.4238 8.7496 8.7496 8.7561 8.7561 9.0132 9.0132 9.0362 9.0362 9.3584 9.3584 9.3610 9.3610 9.8367 9.8367 9.8400 9.8400 10.0070 10.0070 10.0210 10.0210 10.2039 10.2039 10.2586 10.2586 10.8291 10.8291 10.8386 10.8386 10.9243 10.9243 10.9536 10.9536 11.6268 11.6268 11.6521 11.6521 11.9113 11.9113 11.9278 11.9278 12.0410 12.0410 12.0570 12.0570 12.1758 12.1758 12.2666 12.2666 12.4243 12.4243 12.5100 12.5100 12.6241 12.6241 12.6865 12.6865 13.0012 13.0012 13.0592 13.0592 13.1351 13.1351 13.1697 13.1697 13.2807 13.2807 13.2972 13.2972 13.4346 13.4346 13.4548 13.4548 13.8283 13.8283 13.8671 13.8671 15.1508 15.1508 15.1813 15.1813 15.6318 15.6318 15.6628 15.6628 16.4450 16.4450 16.5111 16.5111 17.2222 17.2222 17.2278 17.2278 19.4875 19.4875 19.5279 19.5279 19.9364 19.9364 19.9413 19.9413 20.4322 20.4322 20.4733 20.4733 22.5634 22.5634 22.5891 22.5891 23.2088 23.2088 23.2832 23.2832 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 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 9740 PWs) bands (ev): -70.3640 -70.3640 -70.3610 -70.3610 -70.3606 -70.3606 -70.3606 -70.3606 -70.3602 -70.3602 -70.3572 -70.3572 -39.2066 -39.2066 -39.2016 -39.2016 -39.1990 -39.1990 -39.1980 -39.1980 -39.1957 -39.1957 -39.1907 -39.1907 -34.9235 -34.9235 -34.9231 -34.9231 -34.9156 -34.9156 -34.9118 -34.9118 -34.9064 -34.9064 -34.9064 -34.9064 -34.5347 -34.5347 -34.5016 -34.5016 -34.5007 -34.5007 -34.4967 -34.4967 -34.4966 -34.4966 -34.4628 -34.4628 -4.8627 -4.8627 -4.6521 -4.6521 -4.6474 -4.6474 -4.6360 -4.6360 -4.6163 -4.6163 -4.3877 -4.3877 -4.2660 -4.2660 -4.2536 -4.2536 5.6172 5.6172 5.6418 5.6418 5.7928 5.7928 5.7964 5.7964 6.1746 6.1746 6.1936 6.1936 6.3276 6.3276 6.3679 6.3679 6.4806 6.4806 6.4918 6.4918 7.1676 7.1676 7.3759 7.3759 7.5746 7.5746 7.5749 7.5749 7.5925 7.5925 7.7498 7.7498 8.1129 8.1129 8.4334 8.4334 8.4464 8.4464 8.6909 8.6909 8.8056 8.8056 8.8712 8.8712 8.8979 8.8979 9.0183 9.0183 9.2400 9.2400 9.3033 9.3033 9.3156 9.3156 10.0037 10.0037 10.0204 10.0204 10.1818 10.1818 10.2039 10.2039 10.2579 10.2579 10.3126 10.3126 10.5540 10.5540 10.8153 10.8153 11.5080 11.5080 11.6087 11.6087 11.6877 11.6877 11.7031 11.7031 12.0043 12.0043 12.0966 12.0966 12.1067 12.1067 12.2061 12.2061 12.3483 12.3483 12.4224 12.4224 12.4723 12.4723 12.6784 12.6784 12.8170 12.8170 12.8298 12.8298 13.0643 13.0643 13.0733 13.0733 13.1984 13.1984 13.2384 13.2384 13.2397 13.2397 13.3383 13.3383 13.3844 13.3844 13.4055 13.4055 13.7771 13.7771 15.0518 15.0518 15.0979 15.0979 15.7992 15.7992 15.8114 15.8114 15.8611 15.8611 16.3211 16.3211 17.4395 17.4395 17.4395 17.4395 19.5811 19.5811 19.6691 19.6691 19.8296 19.8296 20.2118 20.2118 20.2566 20.2566 20.4279 20.4279 23.1904 23.1904 23.2158 23.2158 23.8530 23.8530 23.9578 23.9578 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9808 PWs) bands (ev): -70.3606 -70.3606 -70.3606 -70.3606 -70.3606 -70.3606 -70.3606 -70.3606 -70.3606 -70.3606 -70.3606 -70.3606 -39.2004 -39.2004 -39.2004 -39.2004 -39.1977 -39.1977 -39.1977 -39.1977 -39.1977 -39.1977 -39.1977 -39.1977 -34.9234 -34.9234 -34.9234 -34.9234 -34.9100 -34.9100 -34.9100 -34.9100 -34.9100 -34.9100 -34.9100 -34.9100 -34.5051 -34.5051 -34.5051 -34.5051 -34.4958 -34.4958 -34.4958 -34.4958 -34.4958 -34.4958 -34.4958 -34.4958 -4.6344 -4.6344 -4.6344 -4.6344 -4.6331 -4.6331 -4.6331 -4.6331 -4.6331 -4.6331 -4.6331 -4.6331 -4.2694 -4.2694 -4.2694 -4.2694 5.7323 5.7323 5.7323 5.7323 5.7323 5.7323 5.7323 5.7323 6.2596 6.2596 6.2596 6.2596 6.3699 6.3699 6.3699 6.3699 6.3699 6.3699 6.3699 6.3699 7.3791 7.3791 7.3791 7.3791 7.3791 7.3791 7.3791 7.3791 7.4491 7.4491 7.4491 7.4491 8.4123 8.4123 8.4123 8.4123 9.0936 9.0936 9.0936 9.0936 9.0936 9.0936 9.0936 9.0936 9.1030 9.1030 9.1030 9.1030 9.6853 9.6853 9.6853 9.6853 9.6853 9.6853 9.6853 9.6853 9.7262 9.7262 9.7262 9.7262 9.7501 9.7501 9.7501 9.7501 9.7501 9.7501 9.7501 9.7501 11.4919 11.4919 11.4919 11.4919 11.6893 11.6893 11.6893 11.6893 11.6893 11.6893 11.6893 11.6893 12.5579 12.5579 12.5579 12.5579 12.5579 12.5579 12.5579 12.5579 12.6459 12.6459 12.6459 12.6459 12.6459 12.6459 12.6459 12.6459 12.6747 12.6747 12.6747 12.6747 12.9756 12.9756 12.9756 12.9756 13.1903 13.1903 13.1903 13.1903 13.2109 13.2109 13.2109 13.2109 13.2109 13.2109 13.2109 13.2109 15.5017 15.5017 15.5017 15.5017 15.5017 15.5017 15.5017 15.5017 15.6468 15.6468 15.6468 15.6468 17.5068 17.5068 17.5068 17.5068 20.0256 20.0256 20.0256 20.0256 20.0859 20.0859 20.0859 20.0859 20.0859 20.0859 20.0859 20.0859 24.3010 24.3010 24.3010 24.3010 24.7907 24.7907 24.7907 24.7907 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 0.0000 0.0000 the Fermi energy is 14.6024 ev ! total energy = -2016.43036867 Ry Harris-Foulkes estimate = -2016.43036868 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -683.98297007 Ry hartree contribution = 461.66412598 Ry xc contribution = -290.30357364 Ry ewald contribution = -1503.80780044 Ry smearing contrib. (-TS) = -0.00015050 Ry convergence has been achieved in 9 iterations Writing output data file CdPd3O4.save init_run : 4.09s CPU 4.50s WALL ( 1 calls) electrons : 134.30s CPU 139.02s WALL ( 1 calls) Called by init_run: wfcinit : 3.24s CPU 3.30s WALL ( 1 calls) potinit : 0.06s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 116.64s CPU 117.83s WALL ( 10 calls) sum_band : 14.87s CPU 16.53s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.16s CPU 0.17s WALL ( 10 calls) newd : 2.64s CPU 4.32s WALL ( 10 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 210 calls) cegterg : 113.74s CPU 114.71s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.28s WALL ( 100 calls) addusdens : 2.11s CPU 3.64s WALL ( 10 calls) Called by *egterg: h_psi : 53.49s CPU 53.95s WALL ( 443 calls) s_psi : 13.82s CPU 13.86s WALL ( 443 calls) g_psi : 0.11s CPU 0.12s WALL ( 333 calls) cdiaghg : 33.26s CPU 33.76s WALL ( 423 calls) cegterg:over : 5.83s CPU 5.84s WALL ( 333 calls) cegterg:upda : 4.47s CPU 4.44s WALL ( 333 calls) cegterg:last : 1.99s CPU 1.98s WALL ( 100 calls) cdiaghg:chol : 2.25s CPU 2.29s WALL ( 423 calls) cdiaghg:inve : 1.74s CPU 1.74s WALL ( 423 calls) cdiaghg:para : 3.18s CPU 3.27s WALL ( 846 calls) Called by h_psi: h_psi:vloc : 39.80s CPU 40.30s WALL ( 443 calls) h_psi:vnl : 13.29s CPU 13.27s WALL ( 443 calls) add_vuspsi : 6.83s CPU 6.81s WALL ( 443 calls) General routines calbec : 8.88s CPU 8.90s WALL ( 543 calls) fft : 0.40s CPU 0.37s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 42.74s CPU 43.20s WALL ( 273488 calls) interpolate : 0.12s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 14.74s CPU 14.90s WALL ( 273872 calls) PWSCF : 2m23.64s CPU 2m30.74s WALL This run was terminated on: 16:54:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=