Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:20 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 110 68 18 5248 2544 374 Max 111 69 19 5253 2562 379 Sum 3985 2449 681 189047 91911 13613 bravais-lattice index = 14 lattice parameter (alat) = 10.7465 a.u. unit-cell volume = 1241.0817 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 433.0000 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)= 10.746494 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 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: 189047 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 91911 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 680, 152) NL pseudopotentials 1.78 Mb ( 340, 344) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5250) G-vector shells 0.01 Mb ( 882) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.31 Mb ( 680, 608) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 1.60 Mb ( 344, 2, 152) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 125.98637, renormalised to 126.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 66.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 12.0 secs total energy = -841.95563380 Ry Harris-Foulkes estimate = -845.56031632 Ry estimated scf accuracy < 4.63507528 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 4.0 total cpu time spent up to now is 23.5 secs total energy = -841.74918660 Ry Harris-Foulkes estimate = -847.69839062 Ry estimated scf accuracy < 15.03569218 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 4.2 total cpu time spent up to now is 33.2 secs total energy = -844.62775694 Ry Harris-Foulkes estimate = -844.67620989 Ry estimated scf accuracy < 0.13678750 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 3.8 total cpu time spent up to now is 42.8 secs total energy = -844.65882878 Ry Harris-Foulkes estimate = -844.66265860 Ry estimated scf accuracy < 0.01254349 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-06, avg # of iterations = 4.2 total cpu time spent up to now is 52.1 secs total energy = -844.66194396 Ry Harris-Foulkes estimate = -844.66203957 Ry estimated scf accuracy < 0.00034252 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 4.1 total cpu time spent up to now is 64.6 secs total energy = -844.66227915 Ry Harris-Foulkes estimate = -844.66232513 Ry estimated scf accuracy < 0.00011645 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 1.9 total cpu time spent up to now is 70.9 secs total energy = -844.66229510 Ry Harris-Foulkes estimate = -844.66229601 Ry estimated scf accuracy < 0.00000259 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 4.1 total cpu time spent up to now is 83.5 secs total energy = -844.66229931 Ry Harris-Foulkes estimate = -844.66229972 Ry estimated scf accuracy < 0.00000134 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 89.4 secs total energy = -844.66229932 Ry Harris-Foulkes estimate = -844.66229941 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 98.5 secs total energy = -844.66229942 Ry Harris-Foulkes estimate = -844.66229943 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-11, avg # of iterations = 1.5 total cpu time spent up to now is 104.6 secs total energy = -844.66229942 Ry Harris-Foulkes estimate = -844.66229942 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 114.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11459 PWs) bands (ev): -38.7437 -38.7437 -38.7436 -38.7436 -10.8595 -10.8595 -10.8239 -10.8239 -10.6878 -10.6878 -10.6878 -10.6878 -10.6465 -10.6465 -10.6465 -10.6465 -8.3804 -8.3804 -7.3717 -7.3717 -7.3717 -7.3717 -7.3531 -7.3531 -7.2917 -7.2917 -7.1494 -7.1494 -7.0684 -7.0684 -7.0684 -7.0684 3.3411 3.3411 3.3411 3.3411 4.1520 4.1520 4.1520 4.1520 4.3481 4.3481 4.3481 4.3481 4.4219 4.4219 4.4563 4.4563 5.0545 5.0545 5.0545 5.0545 5.0774 5.0774 5.0774 5.0774 5.1387 5.1387 5.1936 5.1936 6.4926 6.4926 6.7491 6.7491 6.7491 6.7491 6.8203 6.8203 6.8203 6.8203 7.0795 7.0795 7.8429 7.8429 8.1999 8.1999 8.2725 8.2725 8.2725 8.2725 8.4411 8.4411 8.4411 8.4411 8.4505 8.4505 8.5950 8.5950 8.5950 8.5950 8.7151 8.7151 9.0599 9.0599 9.0599 9.0599 9.2687 9.2687 9.2687 9.2687 9.7260 9.7260 9.9639 9.9639 10.1037 10.1037 10.1037 10.1037 11.0364 11.0364 11.0364 11.0364 11.0481 11.0481 11.4603 11.4603 11.4603 11.4603 11.5809 11.5809 11.9650 11.9650 12.1437 12.1437 12.8871 12.8871 12.8871 12.8871 13.1984 13.1984 14.1484 14.1484 14.6957 14.6957 14.6957 14.6957 14.9104 14.9104 14.9104 14.9104 15.1581 15.1581 15.6049 15.6049 15.6049 15.6049 17.7645 17.7645 17.7646 17.7647 17.8865 17.8865 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11452 PWs) bands (ev): -38.7437 -38.7437 -38.7436 -38.7436 -10.8550 -10.8550 -10.8298 -10.8298 -10.6835 -10.6835 -10.6813 -10.6813 -10.6546 -10.6546 -10.6520 -10.6520 -8.2411 -8.2411 -7.5178 -7.5178 -7.4522 -7.4522 -7.4283 -7.4283 -7.3168 -7.3168 -7.1419 -7.1419 -6.9912 -6.9912 -6.9796 -6.9796 3.3895 3.3895 3.5128 3.5128 4.0424 4.0424 4.0532 4.0532 4.1811 4.1811 4.2803 4.2803 4.3633 4.3633 4.7669 4.7669 4.8303 4.8303 5.0138 5.0138 5.0707 5.0707 5.5486 5.5486 5.8373 5.8373 5.8512 5.8512 6.2050 6.2050 6.3864 6.3864 6.5636 6.5636 6.6536 6.6536 6.7390 6.7390 6.8152 6.8152 7.7477 7.7477 7.9771 7.9771 7.9833 7.9833 8.1677 8.1677 8.2250 8.2250 8.2253 8.2253 8.3948 8.3948 8.7351 8.7351 8.7803 8.7803 9.0936 9.0936 9.1341 9.1341 9.2987 9.2987 9.3347 9.3347 9.4320 9.4320 9.5471 9.5471 10.1585 10.1585 10.2117 10.2117 10.3133 10.3133 10.8010 10.8010 10.8074 10.8074 10.9947 10.9947 11.3196 11.3196 11.3709 11.3709 11.4228 11.4228 11.4514 11.4514 11.8018 11.8018 12.6319 12.6319 12.8236 12.8236 13.0075 13.0075 14.4552 14.4552 14.6269 14.6269 14.7925 14.7925 14.8778 14.8778 15.2695 15.2695 15.6801 15.6801 15.7163 15.7163 15.9548 15.9548 16.7293 16.7293 18.4133 18.4133 18.4348 18.4348 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 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11460 PWs) bands (ev): -38.7437 -38.7437 -38.7437 -38.7437 -10.8432 -10.8432 -10.8432 -10.8432 -10.6711 -10.6711 -10.6711 -10.6711 -10.6660 -10.6660 -10.6660 -10.6660 -7.8910 -7.8910 -7.8910 -7.8910 -7.5055 -7.5055 -7.5055 -7.5055 -7.2283 -7.2283 -7.2283 -7.2283 -6.9164 -6.9164 -6.9164 -6.9164 3.4910 3.4910 3.4910 3.4910 3.9368 3.9368 3.9368 3.9368 4.1689 4.1689 4.1689 4.1689 4.7989 4.7989 4.7989 4.7989 5.3520 5.3520 5.3520 5.3520 5.4688 5.4688 5.4688 5.4688 5.5201 5.5201 5.5201 5.5201 6.2987 6.2987 6.2987 6.2987 6.6335 6.6335 6.6335 6.6335 6.7008 6.7008 6.7008 6.7008 7.3877 7.3877 7.3877 7.3877 7.8925 7.8925 7.8925 7.8925 8.5284 8.5284 8.5284 8.5284 8.7518 8.7518 8.7518 8.7518 8.8103 8.8103 8.8103 8.8103 9.2477 9.2477 9.2477 9.2477 9.4719 9.4719 9.4719 9.4719 9.7500 9.7500 9.7500 9.7500 10.4161 10.4161 10.4161 10.4161 10.5034 10.5034 10.5034 10.5034 10.8603 10.8603 10.8603 10.8603 11.3257 11.3257 11.3257 11.3257 11.5008 11.5008 11.5008 11.5008 12.7989 12.7989 12.7989 12.7989 13.5108 13.5108 13.5108 13.5108 14.6880 14.6880 14.6880 14.6880 15.6879 15.6879 15.6879 15.6879 15.7421 15.7421 15.7421 15.7421 16.2180 16.2180 16.2180 16.2180 18.8355 18.8355 18.8355 18.8355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11460 PWs) bands (ev): -38.7437 -38.7437 -38.7437 -38.7437 -10.8524 -10.8524 -10.8346 -10.8346 -10.6856 -10.6856 -10.6712 -10.6712 -10.6653 -10.6653 -10.6503 -10.6503 -8.1211 -8.1211 -7.6272 -7.6272 -7.5324 -7.5324 -7.4083 -7.4083 -7.2637 -7.2637 -7.1015 -7.1015 -7.0378 -7.0378 -6.9955 -6.9955 3.5549 3.5549 3.7413 3.7413 3.8256 3.8256 4.0601 4.0601 4.0841 4.0841 4.2904 4.2904 4.4194 4.4194 4.6993 4.6993 4.7287 4.7287 5.0360 5.0360 5.3890 5.3890 5.7504 5.7504 5.9701 5.9701 6.0557 6.0557 6.1341 6.1341 6.2492 6.2492 6.6376 6.6376 6.6653 6.6653 6.7188 6.7188 6.9949 6.9949 7.3814 7.3814 7.5660 7.5660 8.0209 8.0209 8.0621 8.0621 8.1429 8.1429 8.2168 8.2168 8.3651 8.3651 8.7993 8.7993 8.9040 8.9040 8.9536 8.9536 9.1419 9.1419 9.2884 9.2884 9.3678 9.3678 9.5511 9.5511 9.6594 9.6594 9.8992 9.8992 10.1756 10.1756 10.5762 10.5762 10.6241 10.6241 10.8628 10.8628 10.9576 10.9576 11.1562 11.1562 11.2600 11.2600 11.4022 11.4022 11.4332 11.4332 11.7406 11.7406 11.8521 11.8521 12.6314 12.6314 13.1410 13.1410 14.0325 14.0325 14.3259 14.3259 14.7589 14.7589 15.2791 15.2791 15.4822 15.4822 15.6861 15.6861 15.8822 15.8822 16.7583 16.7583 16.9999 16.9999 17.8910 17.8910 18.7573 18.7573 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 0.9995 0.9995 0.3771 0.3771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11470 PWs) bands (ev): -38.7437 -38.7437 -38.7437 -38.7437 -10.8459 -10.8459 -10.8433 -10.8433 -10.6804 -10.6804 -10.6768 -10.6768 -10.6585 -10.6585 -10.6576 -10.6576 -7.9018 -7.9018 -7.7658 -7.7658 -7.5935 -7.5935 -7.4875 -7.4875 -7.1887 -7.1887 -7.1413 -7.1413 -7.0667 -7.0667 -6.9601 -6.9601 3.6077 3.6077 3.7369 3.7369 3.8771 3.8771 3.9949 3.9949 4.1502 4.1502 4.2378 4.2378 4.6727 4.6727 4.8867 4.8867 5.0284 5.0284 5.1548 5.1548 5.2341 5.2341 5.3291 5.3291 5.6319 5.6319 5.9291 5.9291 6.5169 6.5169 6.6583 6.6583 6.7047 6.7047 6.8063 6.8063 6.8331 6.8331 6.9496 6.9496 7.0741 7.0741 7.4727 7.4727 7.6059 7.6059 8.0354 8.0354 8.2825 8.2825 8.4122 8.4122 8.5408 8.5408 8.6103 8.6103 8.8236 8.8236 9.0029 9.0029 9.1497 9.1497 9.2934 9.2934 9.4253 9.4253 9.4882 9.4882 9.6153 9.6153 9.7051 9.7051 10.0169 10.0169 10.2142 10.2142 10.7077 10.7077 10.7409 10.7409 10.8416 10.8416 10.9650 10.9650 11.2614 11.2614 11.3450 11.3450 11.4837 11.4837 11.5860 11.5860 11.8069 11.8069 12.4865 12.4865 13.5837 13.5837 13.6753 13.6753 13.9367 13.9367 14.7084 14.7084 15.3700 15.3700 15.6621 15.6621 16.0865 16.0865 16.3019 16.3019 16.3497 16.3497 17.3550 17.3550 18.2174 18.2174 18.6390 18.6390 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 0.9438 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11512 PWs) bands (ev): -38.7437 -38.7437 -38.7437 -38.7437 -10.8481 -10.8481 -10.8440 -10.8440 -10.6847 -10.6847 -10.6800 -10.6800 -10.6541 -10.6541 -10.6537 -10.6537 -7.9112 -7.9112 -7.6549 -7.6549 -7.4956 -7.4956 -7.4427 -7.4427 -7.4168 -7.4168 -7.0895 -7.0895 -7.0846 -7.0846 -7.0325 -7.0325 3.4716 3.4716 3.8468 3.8468 4.1292 4.1292 4.2146 4.2146 4.3427 4.3427 4.5607 4.5607 4.5753 4.5753 4.5943 4.5943 4.7756 4.7756 5.0132 5.0132 5.2429 5.2429 5.3149 5.3149 5.3894 5.3894 5.9698 5.9698 6.4033 6.4033 6.7024 6.7024 6.7096 6.7096 6.9603 6.9603 7.2039 7.2039 7.2549 7.2549 7.4288 7.4288 7.5312 7.5312 7.7777 7.7777 7.7944 7.7944 8.1723 8.1723 8.2469 8.2469 8.3872 8.3872 8.6583 8.6583 8.9964 8.9964 9.0157 9.0157 9.0460 9.0460 9.1267 9.1267 9.4447 9.4447 9.4894 9.4894 9.5062 9.5062 9.5343 9.5343 9.8522 9.8522 9.9629 9.9629 10.0173 10.0173 10.8072 10.8072 10.9151 10.9151 10.9564 10.9564 11.1579 11.1579 11.3365 11.3365 11.6430 11.6430 11.6572 11.6572 11.6912 11.6912 12.1825 12.1825 12.9971 12.9971 13.7082 13.7082 14.5036 14.5036 14.6633 14.6633 14.8901 14.8901 15.5719 15.5719 16.3054 16.3054 16.8714 16.8714 17.0502 17.0502 17.4878 17.4878 17.6790 17.6790 18.4201 18.4201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11512 PWs) bands (ev): -38.7437 -38.7437 -38.7437 -38.7437 -10.8505 -10.8505 -10.8380 -10.8380 -10.6850 -10.6850 -10.6700 -10.6700 -10.6665 -10.6665 -10.6523 -10.6523 -8.0111 -8.0111 -7.6377 -7.6377 -7.6245 -7.6245 -7.4189 -7.4189 -7.1724 -7.1724 -7.1157 -7.1157 -7.1057 -7.1057 -7.0189 -7.0189 3.6738 3.6738 3.7924 3.7924 3.8987 3.8987 3.9424 3.9424 3.9886 3.9886 4.2481 4.2481 4.4097 4.4097 4.5820 4.5820 4.9759 4.9759 5.3672 5.3672 5.4095 5.4095 5.5294 5.5294 6.0581 6.0581 6.3546 6.3546 6.3567 6.3567 6.6192 6.6192 6.6198 6.6198 6.7127 6.7127 6.7340 6.7340 6.8313 6.8313 7.2150 7.2150 7.5135 7.5135 7.5569 7.5569 7.6659 7.6659 7.9584 7.9584 8.2130 8.2130 8.4889 8.4889 8.6419 8.6419 9.0196 9.0196 9.0223 9.0223 9.2760 9.2760 9.3835 9.3835 9.4170 9.4170 9.4514 9.4514 9.6122 9.6122 10.0946 10.0946 10.1174 10.1174 10.5107 10.5107 10.6564 10.6564 10.8829 10.8829 10.8933 10.8933 10.9922 10.9922 11.2582 11.2582 11.2800 11.2800 11.4854 11.4854 11.5713 11.5713 11.7648 11.7648 11.8624 11.8624 13.3095 13.3095 13.7529 13.7529 13.9707 13.9707 14.4397 14.4397 15.2346 15.2346 15.3754 15.3754 16.0419 16.0419 16.9510 16.9510 17.0478 17.0478 17.2228 17.2228 18.1764 18.1764 18.2171 18.2171 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 0.9973 0.9973 0.2214 0.2214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11542 PWs) bands (ev): -38.7437 -38.7437 -38.7437 -38.7437 -10.8460 -10.8460 -10.8439 -10.8439 -10.6802 -10.6802 -10.6780 -10.6780 -10.6585 -10.6585 -10.6584 -10.6584 -7.7964 -7.7964 -7.7806 -7.7806 -7.5504 -7.5504 -7.5493 -7.5493 -7.1960 -7.1960 -7.1776 -7.1776 -7.0554 -7.0554 -7.0163 -7.0163 3.6659 3.6659 3.7150 3.7150 3.8058 3.8058 3.8369 3.8369 4.3699 4.3699 4.3821 4.3821 4.4352 4.4352 4.5195 4.5195 5.2948 5.2948 5.3588 5.3588 5.5476 5.5476 5.6920 5.6920 5.8702 5.8702 5.9178 5.9178 6.5846 6.5846 6.6761 6.6761 6.7432 6.7432 6.7749 6.7749 6.9542 6.9542 6.9604 6.9604 7.0337 7.0337 7.2640 7.2640 7.5579 7.5579 7.6561 7.6561 7.9331 7.9331 7.9782 7.9782 8.5748 8.5748 8.6217 8.6217 8.9868 8.9868 8.9886 8.9886 9.3279 9.3279 9.3945 9.3945 9.4338 9.4338 9.4943 9.4943 9.6958 9.6958 9.8375 9.8375 10.1033 10.1033 10.1381 10.1381 10.5824 10.5824 10.6819 10.6819 10.8277 10.8277 11.0265 11.0265 11.1574 11.1574 11.2215 11.2215 11.4150 11.4150 11.4672 11.4672 11.6761 11.6761 11.7980 11.7980 13.4213 13.4213 13.5000 13.5000 14.0894 14.0894 14.1760 14.1760 15.0586 15.0586 15.2715 15.2715 16.8013 16.8013 16.8083 16.8083 17.3861 17.3861 17.4299 17.4299 18.3584 18.3584 18.3657 18.3657 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 0.9700 0.9700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11480 PWs) bands (ev): -38.7437 -38.7437 -38.7437 -38.7437 -10.8464 -10.8464 -10.8440 -10.8440 -10.6807 -10.6807 -10.6776 -10.6776 -10.6592 -10.6592 -10.6584 -10.6584 -7.8061 -7.8061 -7.6187 -7.6187 -7.5197 -7.5197 -7.4882 -7.4882 -7.4499 -7.4499 -7.2268 -7.2268 -7.0328 -7.0328 -6.9955 -6.9955 3.5276 3.5276 3.6810 3.6810 3.8934 3.8934 3.8959 3.8959 4.0600 4.0600 4.1460 4.1460 4.7579 4.7579 5.3561 5.3561 5.4107 5.4107 5.4972 5.4972 5.5591 5.5591 5.5989 5.5989 5.6596 5.6596 6.2068 6.2068 6.5120 6.5120 6.5883 6.5883 6.7179 6.7179 6.8919 6.8919 7.0286 7.0286 7.0500 7.0500 7.0783 7.0783 7.1905 7.1905 7.3725 7.3725 7.4321 7.4321 7.5903 7.5903 8.3589 8.3589 8.4094 8.4094 8.6592 8.6592 8.8325 8.8325 9.2384 9.2384 9.3345 9.3345 9.3588 9.3588 9.4671 9.4671 9.5938 9.5938 9.6671 9.6671 9.7888 9.7888 10.0682 10.0682 10.0947 10.0947 10.1064 10.1064 10.5926 10.5926 10.6967 10.6967 11.0045 11.0045 11.0331 11.0331 11.2059 11.2059 11.2375 11.2375 11.4347 11.4347 11.4772 11.4772 11.6709 11.6709 13.2991 13.2991 13.3944 13.3944 14.3371 14.3371 14.3552 14.3552 14.4560 14.4560 15.0127 15.0127 17.4035 17.4035 17.4595 17.4595 17.5938 17.5938 17.8101 17.8101 17.8659 17.8659 18.3286 18.3286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11536 PWs) bands (ev): -38.7437 -38.7437 -38.7437 -38.7437 -10.8445 -10.8445 -10.8445 -10.8445 -10.6699 -10.6699 -10.6699 -10.6699 -10.6699 -10.6699 -10.6699 -10.6699 -7.5337 -7.5337 -7.5337 -7.5337 -7.5324 -7.5324 -7.5324 -7.5324 -7.5324 -7.5324 -7.5324 -7.5324 -6.9751 -6.9751 -6.9751 -6.9751 3.6541 3.6541 3.6541 3.6541 3.6541 3.6541 3.6541 3.6541 3.8812 3.8812 3.8812 3.8812 5.8368 5.8368 5.8368 5.8368 5.8368 5.8368 5.8368 5.8368 5.8638 5.8638 5.8638 5.8638 6.3674 6.3674 6.3674 6.3674 6.3674 6.3674 6.3674 6.3674 6.5207 6.5207 6.5207 6.5207 6.7648 6.7648 6.7648 6.7648 6.7983 6.7983 6.7983 6.7983 6.7983 6.7983 6.7983 6.7983 8.2084 8.2084 8.2084 8.2084 8.6873 8.6873 8.6873 8.6873 8.6873 8.6873 8.6873 8.6873 9.6404 9.6404 9.6404 9.6404 9.6404 9.6404 9.6404 9.6404 10.0806 10.0806 10.0806 10.0806 10.0806 10.0806 10.0806 10.0806 10.2181 10.2181 10.2181 10.2181 10.4558 10.4558 10.4558 10.4558 11.1107 11.1107 11.1107 11.1107 11.1107 11.1107 11.1107 11.1107 11.1989 11.1989 11.1989 11.1989 13.9073 13.9073 13.9073 13.9073 13.9073 13.9073 13.9073 13.9073 14.2911 14.2911 14.2911 14.2911 18.0707 18.0707 18.0707 18.0707 18.0707 18.0707 18.0707 18.0707 18.1113 18.1113 18.1113 18.1113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.8453 ev ! total energy = -844.66229942 Ry Harris-Foulkes estimate = -844.66229942 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.21738462 Ry hartree contribution = 163.62451687 Ry xc contribution = -231.42359369 Ry ewald contribution = -670.64528846 Ry smearing contrib. (-TS) = -0.00054952 Ry convergence has been achieved in 12 iterations Writing output data file NaPt3O4.save init_run : 3.05s CPU 3.20s WALL ( 1 calls) electrons : 107.66s CPU 109.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.57s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 94.36s CPU 95.30s WALL ( 12 calls) sum_band : 11.54s CPU 11.95s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 1.61s CPU 2.25s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.28s WALL ( 250 calls) cegterg : 89.48s CPU 90.41s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.07s WALL ( 120 calls) addusdens : 1.10s CPU 1.43s WALL ( 12 calls) Called by *egterg: h_psi : 50.17s CPU 50.65s WALL ( 505 calls) s_psi : 6.34s CPU 6.33s WALL ( 505 calls) g_psi : 0.13s CPU 0.14s WALL ( 375 calls) cdiaghg : 20.93s CPU 21.24s WALL ( 495 calls) cegterg:over : 5.19s CPU 5.23s WALL ( 375 calls) cegterg:upda : 4.30s CPU 4.28s WALL ( 375 calls) cegterg:last : 1.55s CPU 1.62s WALL ( 121 calls) cdiaghg:chol : 1.41s CPU 1.39s WALL ( 495 calls) cdiaghg:inve : 0.98s CPU 1.07s WALL ( 495 calls) cdiaghg:para : 1.95s CPU 1.95s WALL ( 990 calls) Called by h_psi: h_psi:vloc : 38.79s CPU 39.24s WALL ( 505 calls) h_psi:vnl : 11.07s CPU 11.14s WALL ( 505 calls) add_vuspsi : 5.69s CPU 5.66s WALL ( 505 calls) General routines calbec : 7.26s CPU 7.34s WALL ( 625 calls) fft : 0.42s CPU 0.41s WALL ( 387 calls) ffts : 0.02s CPU 0.03s WALL ( 100 calls) fftw : 42.81s CPU 43.22s WALL ( 247956 calls) interpolate : 0.09s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 14.72s CPU 14.85s WALL ( 248443 calls) PWSCF : 1m55.09s CPU 1m58.21s WALL This run was terminated on: 20:56:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=