Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:19 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 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 137 67 18 7259 2493 372 Max 138 68 19 7263 2512 377 Sum 4949 2433 681 261411 90087 13517 bravais-lattice index = 14 lattice parameter (alat) = 10.6766 a.u. unit-cell volume = 1217.0080 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 174.00 number of Kohn-Sham states= 208 kinetic-energy cutoff = 67.0000 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)= 10.676555 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 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) Na 9.00 22.98980 Na( 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: 261411 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 90087 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.03 Mb ( 640, 208) NL pseudopotentials 1.68 Mb ( 320, 344) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.06 Mb ( 7261) G-vector shells 0.01 Mb ( 1144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.12 Mb ( 640, 832) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 2.18 Mb ( 344, 2, 208) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 173.98511, renormalised to 174.00000 Starting wfc are 204 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 5.5 secs per-process dynamical memory: 75.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 17.1 secs total energy = -2009.56808231 Ry Harris-Foulkes estimate = -2010.93428006 Ry estimated scf accuracy < 1.94994661 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.0 total cpu time spent up to now is 32.8 secs total energy = -2009.14626527 Ry Harris-Foulkes estimate = -2011.88798159 Ry estimated scf accuracy < 7.37735254 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.0 total cpu time spent up to now is 46.0 secs total energy = -2010.51584531 Ry Harris-Foulkes estimate = -2010.62103563 Ry estimated scf accuracy < 0.28868531 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.1 total cpu time spent up to now is 56.1 secs total energy = -2010.55084489 Ry Harris-Foulkes estimate = -2010.55563050 Ry estimated scf accuracy < 0.01545070 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 2.8 total cpu time spent up to now is 66.8 secs total energy = -2010.55348449 Ry Harris-Foulkes estimate = -2010.55361894 Ry estimated scf accuracy < 0.00040086 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 5.2 total cpu time spent up to now is 85.0 secs total energy = -2010.55362107 Ry Harris-Foulkes estimate = -2010.55364527 Ry estimated scf accuracy < 0.00005020 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 2.3 total cpu time spent up to now is 96.1 secs total energy = -2010.55363334 Ry Harris-Foulkes estimate = -2010.55363521 Ry estimated scf accuracy < 0.00000534 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 107.3 secs total energy = -2010.55363440 Ry Harris-Foulkes estimate = -2010.55363441 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-11, avg # of iterations = 4.0 total cpu time spent up to now is 125.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11123 PWs) bands (ev): -72.1757 -72.1757 -72.1736 -72.1736 -72.1736 -72.1736 -72.1622 -72.1622 -72.1622 -72.1622 -72.1622 -72.1622 -40.9990 -40.9990 -40.9963 -40.9963 -40.9963 -40.9963 -40.9739 -40.9739 -40.9739 -40.9739 -40.9602 -40.9602 -37.1238 -37.1238 -37.1237 -37.1237 -36.6777 -36.6777 -36.6543 -36.6543 -36.6543 -36.6543 -36.6495 -36.6495 -36.6495 -36.6495 -36.6394 -36.6394 -36.3921 -36.3921 -36.3921 -36.3921 -36.3891 -36.3891 -36.2754 -36.2754 -36.2754 -36.2754 -36.2733 -36.2733 -9.2422 -9.2422 -9.2062 -9.2062 -9.0691 -9.0691 -9.0691 -9.0691 -9.0291 -9.0291 -9.0291 -9.0291 -6.3751 -6.3751 -5.4637 -5.4637 -5.4637 -5.4637 -5.4389 -5.4389 -5.3857 -5.3857 -5.2362 -5.2362 -5.2086 -5.2086 -5.2086 -5.2086 5.6923 5.6923 5.6923 5.6923 6.2982 6.2982 6.2982 6.2982 6.3171 6.3171 6.3505 6.3505 6.3505 6.3505 6.4151 6.4151 6.8820 6.8820 6.8820 6.8820 6.9346 6.9346 6.9452 6.9452 6.9452 6.9452 6.9851 6.9851 8.5054 8.5054 8.5920 8.5920 8.5920 8.5920 8.7167 8.7167 8.7167 8.7167 8.7681 8.7681 9.6029 9.6029 9.7386 9.7386 9.7882 9.7882 9.7882 9.7882 9.9194 9.9194 9.9194 9.9194 10.1015 10.1015 10.2340 10.2340 10.2340 10.2340 10.2406 10.2406 10.2898 10.2898 10.2898 10.2898 10.4389 10.4389 10.4389 10.4389 10.8848 10.8848 10.9067 10.9067 10.9067 10.9067 11.4733 11.4733 12.1441 12.1441 12.1441 12.1441 12.1936 12.1936 12.2707 12.2707 12.2707 12.2707 12.2728 12.2728 12.3692 12.3692 12.5425 12.5425 13.1665 13.1665 13.1665 13.1665 13.3162 13.3162 15.2796 15.2796 15.2796 15.2796 15.3624 15.3624 15.9225 15.9225 15.9225 15.9225 16.0706 16.0706 16.8801 16.8801 16.8801 16.8801 19.9431 19.9431 20.1535 20.1535 20.1535 20.1535 20.2302 20.2302 21.4274 21.4274 21.4274 21.4274 21.5354 21.5354 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 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11260 PWs) bands (ev): -72.1752 -72.1752 -72.1738 -72.1738 -72.1722 -72.1722 -72.1640 -72.1640 -72.1622 -72.1622 -72.1622 -72.1622 -40.9985 -40.9985 -40.9969 -40.9969 -40.9932 -40.9932 -40.9768 -40.9768 -40.9724 -40.9724 -40.9628 -40.9628 -37.1239 -37.1239 -37.1238 -37.1238 -36.6753 -36.6753 -36.6601 -36.6601 -36.6529 -36.6529 -36.6480 -36.6480 -36.6478 -36.6478 -36.6412 -36.6412 -36.3921 -36.3921 -36.3908 -36.3908 -36.3744 -36.3744 -36.2922 -36.2922 -36.2753 -36.2753 -36.2742 -36.2742 -9.2375 -9.2375 -9.2124 -9.2124 -9.0647 -9.0647 -9.0630 -9.0630 -9.0369 -9.0369 -9.0348 -9.0348 -6.2499 -6.2499 -5.6025 -5.6025 -5.5237 -5.5237 -5.5161 -5.5161 -5.3615 -5.3615 -5.2442 -5.2442 -5.1522 -5.1522 -5.1453 -5.1453 5.7125 5.7125 5.8156 5.8156 6.1464 6.1464 6.1652 6.1652 6.1884 6.1884 6.2392 6.2392 6.3572 6.3572 6.6773 6.6773 6.7988 6.7988 6.8456 6.8456 6.9019 6.9019 7.3814 7.3814 7.6315 7.6315 7.6364 7.6364 8.1374 8.1374 8.1958 8.1958 8.4077 8.4077 8.5826 8.5826 8.5917 8.5917 8.5997 8.5997 9.4551 9.4551 9.5150 9.5150 9.7193 9.7193 9.7963 9.7963 9.8584 9.8584 9.8695 9.8695 9.9299 9.9299 10.1080 10.1080 10.1224 10.1224 10.2983 10.2983 10.4697 10.4697 10.5060 10.5060 10.5870 10.5870 10.6816 10.6816 10.7392 10.7392 11.2083 11.2083 11.2097 11.2097 11.5358 11.5358 11.8132 11.8132 11.9493 11.9493 12.0696 12.0696 12.1365 12.1365 12.1901 12.1901 12.2473 12.2473 12.2918 12.2918 12.5146 12.5146 12.9912 12.9912 13.1061 13.1061 13.1941 13.1941 14.8619 14.8619 15.1853 15.1853 15.2232 15.2232 15.9566 15.9566 15.9638 15.9638 16.6015 16.6015 17.3039 17.3039 17.6734 17.6734 18.9222 18.9222 20.3069 20.3069 20.6974 20.6974 20.7493 20.7493 21.1678 21.1678 21.8809 21.8809 22.2425 22.2425 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11316 PWs) bands (ev): -72.1744 -72.1744 -72.1744 -72.1744 -72.1682 -72.1682 -72.1682 -72.1682 -72.1622 -72.1622 -72.1622 -72.1622 -40.9977 -40.9977 -40.9977 -40.9977 -40.9846 -40.9846 -40.9846 -40.9846 -40.9682 -40.9682 -40.9682 -40.9682 -37.1240 -37.1240 -37.1240 -37.1240 -36.6687 -36.6687 -36.6687 -36.6687 -36.6494 -36.6494 -36.6494 -36.6494 -36.6446 -36.6446 -36.6446 -36.6446 -36.3915 -36.3915 -36.3915 -36.3915 -36.3337 -36.3337 -36.3337 -36.3337 -36.2748 -36.2748 -36.2748 -36.2748 -9.2256 -9.2256 -9.2256 -9.2256 -9.0524 -9.0524 -9.0524 -9.0524 -9.0484 -9.0484 -9.0484 -9.0484 -5.9365 -5.9365 -5.9365 -5.9365 -5.5666 -5.5666 -5.5666 -5.5666 -5.3027 -5.3027 -5.3027 -5.3027 -5.0993 -5.0993 -5.0993 -5.0993 5.7644 5.7644 5.7644 5.7644 6.0312 6.0312 6.0312 6.0312 6.1135 6.1135 6.1135 6.1135 6.8018 6.8018 6.8018 6.8018 7.2657 7.2657 7.2657 7.2657 7.3783 7.3783 7.3783 7.3783 7.3888 7.3888 7.3888 7.3888 8.0811 8.0811 8.0811 8.0811 8.3927 8.3927 8.3927 8.3927 8.6082 8.6082 8.6082 8.6082 9.0633 9.0633 9.0633 9.0633 9.4986 9.4986 9.4986 9.4986 9.8869 9.8869 9.8869 9.8869 10.2442 10.2442 10.2442 10.2442 10.3007 10.3007 10.3007 10.3007 10.6064 10.6064 10.6064 10.6064 10.6948 10.6948 10.6948 10.6948 10.8996 10.8996 10.8996 10.8996 11.4476 11.4476 11.4476 11.4476 11.6212 11.6212 11.6212 11.6212 11.9951 11.9951 11.9951 11.9951 12.1239 12.1239 12.1239 12.1239 12.3300 12.3300 12.3300 12.3300 13.0231 13.0231 13.0231 13.0231 13.9132 13.9132 13.9132 13.9132 15.1097 15.1097 15.1097 15.1097 15.9938 15.9938 15.9938 15.9938 17.6819 17.6819 17.6819 17.6819 18.0786 18.0786 18.0786 18.0786 20.5009 20.5009 20.5009 20.5009 21.5693 21.5693 21.5693 21.5693 22.5761 22.5761 22.5761 22.5761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11264 PWs) bands (ev): -72.1746 -72.1746 -72.1729 -72.1729 -72.1719 -72.1719 -72.1641 -72.1641 -72.1639 -72.1639 -72.1622 -72.1622 -40.9978 -40.9978 -40.9943 -40.9943 -40.9924 -40.9924 -40.9772 -40.9772 -40.9735 -40.9735 -40.9652 -40.9652 -37.1240 -37.1240 -37.1239 -37.1239 -36.6730 -36.6730 -36.6601 -36.6601 -36.6561 -36.6561 -36.6473 -36.6473 -36.6468 -36.6468 -36.6419 -36.6419 -36.3916 -36.3916 -36.3753 -36.3753 -36.3737 -36.3737 -36.2929 -36.2929 -36.2915 -36.2915 -36.2746 -36.2746 -9.2346 -9.2346 -9.2170 -9.2170 -9.0665 -9.0665 -9.0532 -9.0532 -9.0470 -9.0470 -9.0332 -9.0332 -6.1406 -6.1406 -5.6797 -5.6797 -5.5832 -5.5832 -5.5152 -5.5152 -5.3263 -5.3263 -5.2143 -5.2143 -5.1955 -5.1955 -5.1577 -5.1577 5.8492 5.8492 5.9129 5.9129 6.0344 6.0344 6.0887 6.0887 6.1155 6.1155 6.3633 6.3633 6.3943 6.3943 6.5950 6.5950 6.6131 6.6131 6.9713 6.9713 7.2246 7.2246 7.6413 7.6413 7.8423 7.8423 7.8831 7.8831 7.9050 7.9050 8.0059 8.0059 8.3894 8.3894 8.5032 8.5032 8.7144 8.7144 8.7684 8.7684 9.1733 9.1733 9.2760 9.2760 9.5824 9.5824 9.7157 9.7157 9.7380 9.7380 9.8603 9.8603 9.9280 9.9280 10.1540 10.1540 10.2427 10.2427 10.3425 10.3425 10.4140 10.4140 10.4537 10.4537 10.6488 10.6488 10.7557 10.7557 10.8078 10.8078 10.9425 10.9425 11.2028 11.2028 11.7504 11.7504 11.7919 11.7919 11.8082 11.8082 11.9748 11.9748 12.0831 12.0831 12.1314 12.1314 12.2161 12.2161 12.2808 12.2808 12.5120 12.5120 12.6711 12.6711 12.8630 12.8630 13.5061 13.5061 14.6935 14.6935 14.7483 14.7483 15.1413 15.1413 15.7704 15.7704 15.9267 15.9267 17.1333 17.1333 17.7503 17.7503 18.2680 18.2680 18.9205 18.9205 19.7958 19.7958 20.5255 20.5255 21.2849 21.2849 21.9052 21.9052 22.0080 22.0080 22.5723 22.5723 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 0.9991 0.9991 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11274 PWs) bands (ev): -72.1744 -72.1744 -72.1726 -72.1726 -72.1682 -72.1682 -72.1682 -72.1682 -72.1640 -72.1640 -72.1622 -72.1622 -40.9977 -40.9977 -40.9937 -40.9937 -40.9845 -40.9845 -40.9838 -40.9838 -40.9720 -40.9720 -40.9687 -40.9687 -37.1241 -37.1241 -37.1240 -37.1240 -36.6677 -36.6677 -36.6658 -36.6658 -36.6549 -36.6549 -36.6490 -36.6490 -36.6451 -36.6451 -36.6426 -36.6426 -36.3918 -36.3918 -36.3745 -36.3745 -36.3337 -36.3337 -36.3335 -36.3335 -36.2922 -36.2922 -36.2745 -36.2745 -9.2275 -9.2275 -9.2258 -9.2258 -9.0610 -9.0610 -9.0582 -9.0582 -9.0410 -9.0410 -9.0403 -9.0403 -5.9287 -5.9287 -5.8265 -5.8265 -5.6291 -5.6291 -5.5707 -5.5707 -5.2755 -5.2755 -5.2427 -5.2427 -5.2278 -5.2278 -5.1281 -5.1281 5.7623 5.7623 5.9378 5.9378 5.9635 5.9635 6.1370 6.1370 6.1596 6.1596 6.2389 6.2389 6.6457 6.6457 6.8832 6.8832 7.0061 7.0061 7.1119 7.1119 7.1791 7.1791 7.2052 7.2052 7.4684 7.4684 7.7611 7.7611 8.3559 8.3559 8.4113 8.4113 8.5282 8.5282 8.5788 8.5788 8.6852 8.6852 8.6998 8.6998 8.8744 8.8744 9.1481 9.1481 9.2612 9.2612 9.6430 9.6430 9.8706 9.8706 9.9005 9.9005 9.9600 9.9600 10.0735 10.0735 10.2240 10.2240 10.4064 10.4064 10.4578 10.4578 10.5264 10.5264 10.5992 10.5992 10.6558 10.6558 10.8100 10.8100 10.9225 10.9225 11.1106 11.1106 11.3395 11.3395 11.7715 11.7715 11.7906 11.7906 11.9893 11.9893 12.0377 12.0377 12.1233 12.1233 12.2249 12.2249 12.2720 12.2720 12.4784 12.4784 12.5708 12.5708 12.7058 12.7058 14.0529 14.0529 14.2658 14.2658 14.3524 14.3524 15.1015 15.1015 15.6469 15.6469 15.9002 15.9002 18.0888 18.0888 18.1359 18.1359 18.1696 18.1696 18.7386 18.7386 19.9408 19.9408 20.3406 20.3406 21.9196 21.9196 22.1613 22.1613 22.1983 22.1983 23.2263 23.2263 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 0.9999 0.9999 0.9337 0.9337 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11240 PWs) bands (ev): -72.1743 -72.1743 -72.1690 -72.1690 -72.1683 -72.1683 -72.1683 -72.1683 -72.1676 -72.1676 -72.1622 -72.1622 -40.9975 -40.9975 -40.9876 -40.9876 -40.9842 -40.9842 -40.9822 -40.9822 -40.9790 -40.9790 -40.9694 -40.9694 -37.1242 -37.1242 -37.1240 -37.1240 -36.6646 -36.6646 -36.6619 -36.6619 -36.6613 -36.6613 -36.6507 -36.6507 -36.6434 -36.6434 -36.6427 -36.6427 -36.3917 -36.3917 -36.3349 -36.3349 -36.3342 -36.3342 -36.3327 -36.3327 -36.3327 -36.3327 -36.2744 -36.2744 -9.2292 -9.2292 -9.2264 -9.2264 -9.0648 -9.0648 -9.0612 -9.0612 -9.0366 -9.0366 -9.0365 -9.0365 -5.9207 -5.9207 -5.6754 -5.6754 -5.5837 -5.5837 -5.5659 -5.5659 -5.5126 -5.5126 -5.2152 -5.2152 -5.1965 -5.1965 -5.1780 -5.1780 5.6092 5.6092 5.8538 5.8538 6.2107 6.2107 6.3890 6.3890 6.4809 6.4809 6.5155 6.5155 6.5500 6.5500 6.6117 6.6117 6.6656 6.6656 7.1065 7.1065 7.2094 7.2094 7.2603 7.2603 7.2747 7.2747 7.7679 7.7679 8.1973 8.1973 8.6168 8.6168 8.6213 8.6213 8.6912 8.6912 8.8584 8.8584 8.9560 8.9560 9.2139 9.2139 9.2225 9.2225 9.4702 9.4702 9.4855 9.4855 9.6990 9.6990 9.7397 9.7397 9.8339 9.8339 10.0322 10.0322 10.2572 10.2572 10.3154 10.3154 10.4105 10.4105 10.4303 10.4303 10.4965 10.4965 10.5179 10.5179 10.6799 10.6799 10.8181 10.8181 11.1701 11.1701 11.3003 11.3003 11.3237 11.3237 11.8076 11.8076 11.9989 11.9989 12.0490 12.0490 12.1332 12.1332 12.3137 12.3137 12.3293 12.3293 12.4243 12.4243 12.5179 12.5179 12.6068 12.6068 13.6644 13.6644 14.1511 14.1511 14.8111 14.8111 15.0692 15.0692 15.1291 15.1291 15.8013 15.8013 18.1912 18.1912 18.7293 18.7293 18.7988 18.7988 19.0462 19.0462 19.2899 19.2899 20.1669 20.1669 22.0238 22.0238 22.0438 22.0438 23.3380 23.3380 23.7882 23.7883 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 0.9986 0.9986 0.4993 0.4993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11257 PWs) bands (ev): -72.1734 -72.1734 -72.1721 -72.1721 -72.1721 -72.1721 -72.1641 -72.1641 -72.1641 -72.1641 -72.1639 -72.1639 -40.9948 -40.9948 -40.9936 -40.9936 -40.9921 -40.9921 -40.9763 -40.9763 -40.9756 -40.9756 -40.9679 -40.9679 -37.1241 -37.1241 -37.1240 -37.1240 -36.6710 -36.6710 -36.6603 -36.6603 -36.6562 -36.6562 -36.6499 -36.6499 -36.6448 -36.6448 -36.6428 -36.6428 -36.3776 -36.3776 -36.3732 -36.3732 -36.3732 -36.3732 -36.2948 -36.2948 -36.2907 -36.2907 -36.2906 -36.2906 -9.2325 -9.2325 -9.2201 -9.2201 -9.0656 -9.0656 -9.0513 -9.0513 -9.0486 -9.0486 -9.0351 -9.0351 -6.0407 -6.0407 -5.6777 -5.6777 -5.6737 -5.6737 -5.4983 -5.4983 -5.2707 -5.2707 -5.2476 -5.2476 -5.2443 -5.2443 -5.1757 -5.1757 5.8542 5.8542 5.9020 5.9020 6.0126 6.0126 6.0925 6.0925 6.1276 6.1276 6.3192 6.3192 6.3475 6.3475 6.4811 6.4811 7.0622 7.0622 7.2278 7.2278 7.2390 7.2390 7.3719 7.3719 7.8433 7.8433 8.1524 8.1524 8.1621 8.1621 8.3915 8.3915 8.4188 8.4188 8.4700 8.4700 8.4916 8.4916 8.8939 8.8939 8.9130 8.9130 9.2170 9.2170 9.2684 9.2684 9.2973 9.2973 9.6947 9.6947 9.8138 9.8138 9.9500 9.9500 10.1894 10.1894 10.3907 10.3907 10.4124 10.4124 10.4552 10.4552 10.4818 10.4818 10.6255 10.6255 10.6942 10.6942 10.7244 10.7244 11.0931 11.0931 11.1473 11.1473 11.7252 11.7252 11.8184 11.8184 11.8969 11.8969 11.9187 11.9187 11.9431 11.9431 12.0695 12.0695 12.1206 12.1206 12.2777 12.2777 12.4384 12.4384 12.5412 12.5412 12.6193 12.6193 13.7277 13.7277 14.4303 14.4303 14.5035 14.5035 14.9933 14.9933 15.5948 15.5948 15.6486 15.6486 17.6684 17.6684 18.4664 18.4664 18.4693 18.4693 19.0232 19.0232 19.9875 19.9875 20.0008 20.0008 21.4982 21.4982 22.0178 22.0178 22.7215 22.7215 22.7427 22.7427 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 0.9920 0.9920 0.2851 0.2851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11294 PWs) bands (ev): -72.1726 -72.1726 -72.1726 -72.1726 -72.1682 -72.1682 -72.1682 -72.1682 -72.1640 -72.1640 -72.1640 -72.1640 -40.9939 -40.9939 -40.9934 -40.9934 -40.9840 -40.9840 -40.9839 -40.9839 -40.9729 -40.9729 -40.9723 -40.9723 -37.1242 -37.1242 -37.1241 -37.1241 -36.6668 -36.6668 -36.6643 -36.6643 -36.6543 -36.6543 -36.6513 -36.6513 -36.6444 -36.6444 -36.6438 -36.6438 -36.3769 -36.3769 -36.3729 -36.3729 -36.3339 -36.3339 -36.3334 -36.3334 -36.2937 -36.2937 -36.2902 -36.2902 -9.2276 -9.2276 -9.2262 -9.2262 -9.0608 -9.0608 -9.0591 -9.0591 -9.0409 -9.0409 -9.0408 -9.0408 -5.8306 -5.8306 -5.8249 -5.8249 -5.6079 -5.6079 -5.6076 -5.6076 -5.3003 -5.3003 -5.2944 -5.2944 -5.1959 -5.1959 -5.1830 -5.1830 5.8088 5.8088 5.8132 5.8132 5.9199 5.9199 5.9205 5.9205 6.3842 6.3842 6.3937 6.3937 6.5423 6.5423 6.5510 6.5510 7.2572 7.2572 7.2862 7.2862 7.4797 7.4797 7.5312 7.5312 7.7036 7.7036 7.7312 7.7312 8.3966 8.3966 8.4111 8.4111 8.5177 8.5177 8.5307 8.5307 8.7423 8.7423 8.8200 8.8200 8.8584 8.8584 8.8773 8.8773 9.3278 9.3278 9.4005 9.4005 9.4944 9.4944 9.5406 9.5406 10.0341 10.0341 10.0770 10.0770 10.3282 10.3282 10.3697 10.3697 10.5058 10.5058 10.5321 10.5321 10.6819 10.6819 10.7672 10.7672 10.9039 10.9039 10.9896 10.9896 11.1698 11.1698 11.2406 11.2406 11.7839 11.7839 11.8321 11.8321 11.8799 11.8799 11.9625 11.9625 12.1571 12.1571 12.1572 12.1572 12.2647 12.2647 12.2752 12.2752 12.4501 12.4501 12.4584 12.4584 14.0477 14.0477 14.0807 14.0807 14.5789 14.5789 14.6172 14.6172 15.4426 15.4426 15.5129 15.5129 18.5560 18.5560 18.5604 18.5604 18.8117 18.8117 18.8292 18.8292 20.0121 20.0121 20.0206 20.0206 21.7646 21.7646 21.7966 21.7966 23.3021 23.3021 23.3087 23.3087 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 k = 0.2500-0.5000-0.5000 ( 11288 PWs) bands (ev): -72.1725 -72.1725 -72.1688 -72.1688 -72.1683 -72.1683 -72.1683 -72.1683 -72.1678 -72.1678 -72.1640 -72.1640 -40.9936 -40.9936 -40.9868 -40.9868 -40.9838 -40.9838 -40.9827 -40.9827 -40.9800 -40.9800 -40.9733 -40.9733 -37.1243 -37.1243 -37.1241 -37.1241 -36.6646 -36.6646 -36.6640 -36.6640 -36.6556 -36.6556 -36.6511 -36.6511 -36.6448 -36.6448 -36.6446 -36.6446 -36.3753 -36.3753 -36.3369 -36.3369 -36.3359 -36.3359 -36.3310 -36.3310 -36.3310 -36.3310 -36.2916 -36.2916 -9.2280 -9.2280 -9.2263 -9.2263 -9.0612 -9.0612 -9.0589 -9.0589 -9.0415 -9.0415 -9.0410 -9.0410 -5.8286 -5.8286 -5.6505 -5.6505 -5.5896 -5.5896 -5.5775 -5.5775 -5.5352 -5.5352 -5.3314 -5.3314 -5.1799 -5.1799 -5.1669 -5.1669 5.6635 5.6635 5.7637 5.7637 5.9943 5.9943 5.9997 5.9997 6.0628 6.0628 6.2102 6.2102 6.8251 6.8251 7.3322 7.3322 7.3835 7.3835 7.4395 7.4395 7.4556 7.4556 7.5167 7.5167 7.5255 7.5255 7.9860 7.9860 8.3348 8.3348 8.4141 8.4141 8.4539 8.4539 8.6553 8.6553 8.7667 8.7667 8.7938 8.7938 8.8147 8.8147 9.0203 9.0203 9.0275 9.0275 9.1003 9.1003 9.1792 9.1792 9.8823 9.8823 10.0236 10.0236 10.0627 10.0627 10.0973 10.0973 10.4109 10.4109 10.6003 10.6003 10.6116 10.6116 10.8162 10.8162 10.8431 10.8431 10.9078 10.9078 10.9769 10.9769 11.1915 11.1915 11.2914 11.2914 11.3308 11.3308 11.7694 11.7694 11.9116 11.9116 11.9488 11.9488 12.0507 12.0507 12.0674 12.0674 12.2030 12.2030 12.2407 12.2407 12.3101 12.3101 12.3242 12.3242 13.9471 13.9471 14.0060 14.0060 14.7306 14.7306 14.7628 14.7628 14.8087 14.8087 15.3060 15.3060 18.8913 18.8913 19.1368 19.1368 19.1911 19.1911 19.2089 19.2089 19.5254 19.5254 19.9633 19.9633 21.6554 21.6554 21.6728 21.6728 24.1681 24.1681 24.2909 24.2909 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 k =-0.5000-0.5000-0.5000 ( 11296 PWs) bands (ev): -72.1683 -72.1683 -72.1683 -72.1683 -72.1683 -72.1683 -72.1683 -72.1683 -72.1683 -72.1683 -72.1683 -72.1683 -40.9853 -40.9853 -40.9853 -40.9853 -40.9824 -40.9824 -40.9824 -40.9824 -40.9824 -40.9824 -40.9824 -40.9824 -37.1243 -37.1243 -37.1243 -37.1243 -36.6642 -36.6642 -36.6642 -36.6642 -36.6490 -36.6490 -36.6490 -36.6490 -36.6490 -36.6490 -36.6490 -36.6490 -36.3412 -36.3412 -36.3412 -36.3412 -36.3300 -36.3300 -36.3300 -36.3300 -36.3300 -36.3300 -36.3300 -36.3300 -9.2265 -9.2265 -9.2265 -9.2265 -9.0514 -9.0514 -9.0514 -9.0514 -9.0514 -9.0514 -9.0514 -9.0514 -5.5926 -5.5926 -5.5926 -5.5926 -5.5913 -5.5913 -5.5913 -5.5913 -5.5913 -5.5913 -5.5913 -5.5913 -5.1605 -5.1605 -5.1605 -5.1605 5.7978 5.7978 5.7978 5.7978 5.7978 5.7978 5.7978 5.7978 5.8760 5.8760 5.8760 5.8760 7.8056 7.8056 7.8056 7.8056 7.8155 7.8155 7.8155 7.8155 7.8155 7.8155 7.8155 7.8155 8.1789 8.1789 8.1789 8.1789 8.1789 8.1789 8.1789 8.1789 8.3029 8.3029 8.3029 8.3029 8.4426 8.4426 8.4426 8.4426 8.4740 8.4740 8.4740 8.4740 8.4740 8.4740 8.4740 8.4740 9.8659 9.8659 9.8659 9.8659 10.0342 10.0342 10.0342 10.0342 10.0342 10.0342 10.0342 10.0342 11.0852 11.0852 11.0852 11.0852 11.0852 11.0852 11.0852 11.0852 11.2205 11.2205 11.2205 11.2205 11.2205 11.2205 11.2205 11.2205 11.2768 11.2768 11.2768 11.2768 11.7528 11.7528 11.7528 11.7528 11.9768 11.9768 11.9768 11.9768 11.9997 11.9997 11.9997 11.9997 11.9997 11.9997 11.9997 11.9997 14.4272 14.4272 14.4272 14.4272 14.4272 14.4272 14.4272 14.4272 14.5791 14.5791 14.5791 14.5791 19.5765 19.5765 19.5765 19.5765 19.5786 19.5786 19.5786 19.5786 19.5786 19.5786 19.5786 19.5786 21.3131 21.3131 21.3131 21.3131 25.0698 25.0698 25.0698 25.0698 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 the Fermi energy is 12.6068 ev ! total energy = -2010.55363446 Ry Harris-Foulkes estimate = -2010.55363446 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -801.54372565 Ry hartree contribution = 496.66941667 Ry xc contribution = -274.05144366 Ry ewald contribution = -1431.62753574 Ry smearing contrib. (-TS) = -0.00034608 Ry convergence has been achieved in 9 iterations Writing output data file NaPd3O4.save init_run : 3.50s CPU 3.70s WALL ( 1 calls) electrons : 117.79s CPU 119.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.76s CPU 2.83s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 104.22s CPU 105.08s WALL ( 9 calls) sum_band : 11.95s CPU 12.57s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.12s WALL ( 10 calls) newd : 1.46s CPU 2.17s WALL ( 10 calls) mix_rho : 0.08s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 190 calls) cegterg : 100.08s CPU 100.92s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.87s WALL ( 90 calls) addusdens : 0.99s CPU 1.53s WALL ( 9 calls) Called by *egterg: h_psi : 49.64s CPU 50.00s WALL ( 406 calls) s_psi : 6.22s CPU 6.21s WALL ( 406 calls) g_psi : 0.12s CPU 0.13s WALL ( 306 calls) cdiaghg : 30.87s CPU 31.35s WALL ( 396 calls) cegterg:over : 5.87s CPU 5.87s WALL ( 306 calls) cegterg:upda : 4.63s CPU 4.60s WALL ( 306 calls) cegterg:last : 1.85s CPU 1.88s WALL ( 90 calls) cdiaghg:chol : 2.10s CPU 2.13s WALL ( 396 calls) cdiaghg:inve : 1.63s CPU 1.66s WALL ( 396 calls) cdiaghg:para : 2.94s CPU 2.99s WALL ( 792 calls) Called by h_psi: h_psi:vloc : 38.68s CPU 39.05s WALL ( 406 calls) h_psi:vnl : 10.58s CPU 10.56s WALL ( 406 calls) add_vuspsi : 5.25s CPU 5.30s WALL ( 406 calls) General routines calbec : 7.21s CPU 7.14s WALL ( 496 calls) fft : 0.24s CPU 0.25s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 41.93s CPU 42.31s WALL ( 241828 calls) interpolate : 0.10s CPU 0.10s WALL ( 76 calls) Parallel routines fft_scatter : 14.22s CPU 14.35s WALL ( 242198 calls) PWSCF : 2m 6.34s CPU 2m10.00s WALL This run was terminated on: 20:56:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=