Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:16 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 30 9 2607 736 121 Max 70 31 10 2610 751 124 Sum 2501 1085 325 93885 26745 4385 bravais-lattice index = 14 lattice parameter (alat) = 7.5844 a.u. unit-cell volume = 436.2810 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.584415 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Pd 18.00 106.42000 Pd( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 93885 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26745 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 200, 82) NL pseudopotentials 0.21 Mb ( 100, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2609) G-vector shells 0.00 Mb ( 509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 200, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.34 Mb ( 136, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 67.99782, renormalised to 68.00000 Starting wfc are 78 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.4 secs per-process dynamical memory: 49.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 6.7 secs total energy = -913.10820425 Ry Harris-Foulkes estimate = -913.73438766 Ry estimated scf accuracy < 0.75043192 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.6 total cpu time spent up to now is 10.4 secs total energy = -913.15858067 Ry Harris-Foulkes estimate = -913.98496514 Ry estimated scf accuracy < 1.94687183 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.1 total cpu time spent up to now is 13.6 secs total energy = -913.52795764 Ry Harris-Foulkes estimate = -913.53075442 Ry estimated scf accuracy < 0.00644560 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-06, avg # of iterations = 3.5 total cpu time spent up to now is 17.8 secs total energy = -913.52979062 Ry Harris-Foulkes estimate = -913.52996077 Ry estimated scf accuracy < 0.00029916 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 2.2 total cpu time spent up to now is 20.8 secs total energy = -913.52985748 Ry Harris-Foulkes estimate = -913.52986190 Ry estimated scf accuracy < 0.00000806 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 24.4 secs total energy = -913.52985895 Ry Harris-Foulkes estimate = -913.52985917 Ry estimated scf accuracy < 0.00000049 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-10, avg # of iterations = 2.1 total cpu time spent up to now is 27.5 secs total energy = -913.52985903 Ry Harris-Foulkes estimate = -913.52985904 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 3.0 total cpu time spent up to now is 31.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -64.7064 -64.7064 -64.6697 -64.6697 -64.6697 -64.6697 -33.5574 -33.5574 -33.5574 -33.5574 -33.4546 -33.4546 -29.1419 -29.1419 -29.1419 -29.1419 -29.1247 -29.1247 -29.0894 -29.0894 -28.9320 -28.9320 -28.9320 -28.9320 1.1376 1.1376 1.1376 1.1376 3.6249 3.6249 3.6249 3.6249 3.6710 3.6710 8.2467 8.2467 14.0896 14.0896 15.1445 15.1445 15.1445 15.1445 15.1670 15.1670 15.2379 15.2379 15.2379 15.2379 17.3194 17.3194 17.3194 17.3194 17.5229 17.5229 18.3150 18.3150 18.3820 18.3820 18.3820 18.3820 18.8532 18.8532 19.1697 19.1697 19.3645 19.3645 19.3645 19.3645 19.7094 19.7094 19.7094 19.7094 22.3950 22.3950 27.1168 27.1168 27.1168 27.1168 27.9693 27.9693 28.9247 28.9247 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 0.5201 0.5201 0.5201 0.5201 0.0000 0.0000 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 0.1667 ( 3323 PWs) bands (ev): -64.7042 -64.7042 -64.6719 -64.6719 -64.6698 -64.6698 -33.5575 -33.5575 -33.5514 -33.5514 -33.4608 -33.4608 -29.1406 -29.1406 -29.1368 -29.1368 -29.1142 -29.1142 -29.0913 -29.0913 -28.9453 -28.9453 -28.9360 -28.9360 1.1419 1.1419 1.1504 1.1504 3.6331 3.6331 3.6501 3.6501 3.6783 3.6783 8.4985 8.4985 14.2553 14.2553 14.9615 14.9615 15.1802 15.1802 15.1908 15.1908 15.2121 15.2121 15.4238 15.4238 16.7556 16.7556 17.0690 17.0690 17.3459 17.3459 17.8409 17.8409 18.3354 18.3354 18.4076 18.4076 18.4415 18.4415 18.6382 18.6382 18.7338 18.7338 19.2929 19.2929 20.3125 20.3125 20.9247 20.9247 23.1640 23.1640 27.1189 27.1189 27.2006 27.2006 28.3764 28.3764 28.5778 28.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3354 PWs) bands (ev): -64.6986 -64.6986 -64.6775 -64.6775 -64.6698 -64.6698 -33.5576 -33.5576 -33.5358 -33.5358 -33.4767 -33.4767 -29.1402 -29.1402 -29.1238 -29.1238 -29.0974 -29.0974 -29.0820 -29.0820 -28.9809 -28.9809 -28.9443 -28.9443 1.1513 1.1513 1.1757 1.1757 3.6499 3.6499 3.6938 3.6938 3.7006 3.7006 9.1562 9.1562 13.7842 13.7842 14.8173 14.8173 15.1566 15.1566 15.2639 15.2639 15.2867 15.2867 15.9079 15.9079 16.4452 16.4452 16.7551 16.7551 16.9819 16.9819 17.1655 17.1655 17.7838 17.7838 17.9398 17.9398 17.9417 17.9417 18.0597 18.0597 18.4632 18.4632 19.2942 19.2942 21.8736 21.8736 22.7324 22.7324 23.1044 23.1044 26.8511 26.8511 27.0811 27.0811 27.2128 27.2128 27.9214 27.9214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 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 ( 3362 PWs) bands (ev): -64.6941 -64.6941 -64.6820 -64.6820 -64.6699 -64.6699 -33.5577 -33.5577 -33.5231 -33.5231 -33.4894 -33.4894 -29.1403 -29.1403 -29.1109 -29.1109 -29.1066 -29.1066 -29.0473 -29.0473 -29.0170 -29.0170 -28.9487 -28.9487 1.1560 1.1560 1.1883 1.1883 3.6580 3.6580 3.7019 3.7019 3.7260 3.7260 9.6468 9.6468 13.0065 13.0065 15.0802 15.0802 15.1134 15.1134 15.2503 15.2503 15.3402 15.3402 16.2751 16.2751 16.6136 16.6136 16.6906 16.6906 16.8061 16.8061 17.0995 17.0995 17.4383 17.4383 17.5407 17.5407 17.6017 17.6017 17.6503 17.6503 18.4324 18.4324 19.2942 19.2942 22.8590 22.8590 22.9264 22.9264 24.2020 24.2020 25.6972 25.6972 25.9678 25.9678 27.2857 27.2857 27.8126 27.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3327 PWs) bands (ev): -64.7021 -64.7021 -64.6728 -64.6728 -64.6709 -64.6709 -33.5543 -33.5543 -33.5490 -33.5490 -33.4666 -33.4666 -29.1411 -29.1411 -29.1330 -29.1330 -29.1068 -29.1068 -29.0884 -29.0884 -28.9577 -28.9577 -28.9390 -28.9390 1.1486 1.1486 1.1583 1.1583 3.6463 3.6463 3.6657 3.6657 3.6840 3.6840 8.7369 8.7369 14.3868 14.3868 14.9634 14.9634 15.0854 15.0854 15.1177 15.1177 15.3760 15.3760 15.4366 15.4366 16.4015 16.4015 16.8441 16.8441 17.4044 17.4044 17.5678 17.5678 18.0848 18.0848 18.2433 18.2433 18.3996 18.3996 18.4959 18.4959 18.7723 18.7723 19.0931 19.0931 20.1178 20.1178 21.3972 21.3972 24.0344 24.0344 26.3985 26.3985 27.5804 27.5804 27.9637 27.9637 28.7287 28.7287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3339 PWs) bands (ev): -64.6968 -64.6968 -64.6777 -64.6777 -64.6714 -64.6714 -33.5533 -33.5533 -33.5356 -33.5356 -33.4817 -33.4817 -29.1413 -29.1413 -29.1270 -29.1270 -29.0955 -29.0955 -29.0703 -29.0703 -28.9878 -28.9878 -28.9476 -28.9476 1.1579 1.1579 1.1779 1.1779 3.6632 3.6632 3.6926 3.6926 3.7095 3.7095 9.3478 9.3478 13.9163 13.9163 14.8635 14.8635 15.0512 15.0512 15.1748 15.1748 15.5602 15.5602 15.7607 15.7607 16.2534 16.2534 16.6334 16.6334 16.9510 16.9510 17.3758 17.3758 17.6032 17.6032 17.7921 17.7921 17.9776 17.9776 18.2311 18.2311 18.4797 18.4797 18.9676 18.9676 20.8655 20.8655 22.8342 22.8342 23.8857 23.8857 25.2233 25.2233 27.3874 27.3874 27.9751 27.9751 28.6829 28.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3356 PWs) bands (ev): -64.6925 -64.6925 -64.6820 -64.6820 -64.6714 -64.6714 -33.5532 -33.5532 -33.5235 -33.5235 -33.4941 -33.4941 -29.1415 -29.1415 -29.1244 -29.1244 -29.0921 -29.0921 -29.0445 -29.0445 -29.0164 -29.0164 -28.9526 -28.9526 1.1621 1.1621 1.1879 1.1879 3.6719 3.6719 3.6960 3.6960 3.7319 3.7319 9.7854 9.7854 13.2501 13.2501 14.9288 14.9288 15.1425 15.1425 15.2786 15.2786 15.4419 15.4419 16.1371 16.1371 16.2868 16.2868 16.7257 16.7257 16.8568 16.8568 17.1321 17.1321 17.3355 17.3355 17.5749 17.5749 17.6969 17.6969 17.9807 17.9807 18.3680 18.3680 18.9549 18.9549 21.3973 21.3973 23.4740 23.4740 23.9578 23.9578 24.7577 24.7577 26.3911 26.3911 27.8721 27.8721 28.6243 28.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3347 PWs) bands (ev): -64.6922 -64.6922 -64.6790 -64.6790 -64.6747 -64.6747 -33.5440 -33.5440 -33.5326 -33.5326 -33.4950 -33.4950 -29.1500 -29.1500 -29.1210 -29.1210 -29.0914 -29.0914 -29.0498 -29.0498 -29.0042 -29.0042 -28.9554 -28.9554 1.1692 1.1692 1.1833 1.1833 3.6787 3.6787 3.6933 3.6933 3.7352 3.7352 9.8148 9.8148 14.0360 14.0360 14.5450 14.5450 14.9782 14.9782 15.4263 15.4263 15.7789 15.7789 15.8230 15.8230 16.1078 16.1078 16.2170 16.2170 17.1835 17.1835 17.4421 17.4421 17.5022 17.5022 17.5736 17.5736 17.7460 17.7460 18.1377 18.1377 18.4095 18.4095 18.5658 18.5658 20.2814 20.2814 22.2429 22.2429 24.0932 24.0932 25.1590 25.1590 28.1459 28.1459 28.9505 28.9505 28.9765 28.9765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3332 PWs) bands (ev): -64.6880 -64.6880 -64.6819 -64.6819 -64.6758 -64.6758 -33.5410 -33.5410 -33.5242 -33.5242 -33.5068 -33.5068 -29.1542 -29.1542 -29.1172 -29.1172 -29.0874 -29.0874 -29.0380 -29.0380 -29.0158 -29.0158 -28.9602 -28.9602 1.1737 1.1737 1.1874 1.1874 3.6834 3.6834 3.6933 3.6933 3.7523 3.7523 10.1189 10.1189 13.7821 13.7821 14.5097 14.5097 14.9400 14.9400 15.6394 15.6394 15.6977 15.6977 15.9108 15.9108 16.1222 16.1222 16.7338 16.7338 16.8132 16.8132 17.1815 17.1815 17.3362 17.3362 17.5680 17.5680 17.6478 17.6478 18.1615 18.1615 18.3143 18.3143 18.4396 18.4396 20.4650 20.4650 21.2880 21.2880 24.8999 24.8999 25.2605 25.2605 27.7037 27.7037 28.2941 28.2941 29.3788 29.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3348 PWs) bands (ev): -64.6819 -64.6819 -64.6819 -64.6819 -64.6819 -64.6819 -33.5266 -33.5266 -33.5236 -33.5236 -33.5224 -33.5224 -29.1604 -29.1604 -29.1091 -29.1091 -29.0896 -29.0896 -29.0345 -29.0345 -29.0162 -29.0162 -28.9638 -28.9638 1.1779 1.1779 1.1880 1.1880 3.6771 3.6771 3.7002 3.7002 3.7662 3.7662 10.3279 10.3279 13.9491 13.9491 14.3546 14.3546 14.8513 14.8513 15.7784 15.7784 15.8065 15.8065 15.8892 15.8892 16.3139 16.3139 16.7745 16.7745 16.8110 16.8110 17.1948 17.1948 17.2312 17.2312 17.3174 17.3174 17.6722 17.6722 17.9280 17.9280 18.1645 18.1645 18.6365 18.6365 20.2116 20.2116 20.3418 20.3418 25.3289 25.3289 25.8206 25.8206 28.6675 28.6675 28.7371 28.7371 28.7900 28.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3320 PWs) bands (ev): -64.7002 -64.7002 -64.6728 -64.6728 -64.6728 -64.6728 -33.5494 -33.5494 -33.5488 -33.5488 -33.4721 -33.4721 -29.1483 -29.1483 -29.1226 -29.1226 -29.1052 -29.1052 -29.0817 -29.0817 -28.9690 -28.9690 -28.9407 -28.9407 1.1533 1.1533 1.1654 1.1654 3.6568 3.6568 3.6778 3.6778 3.6889 3.6889 8.9592 8.9592 14.3455 14.3455 14.9288 14.9288 15.1228 15.1228 15.2201 15.2201 15.4688 15.4688 15.4740 15.4740 16.0940 16.0940 16.9827 16.9827 17.0480 17.0480 17.7891 17.7891 17.8309 17.8309 18.0581 18.0581 18.1222 18.1222 18.1967 18.1967 18.9605 18.9605 19.2172 19.2172 20.3099 20.3099 20.8251 20.8251 25.0740 25.0740 26.3145 26.3145 27.2705 27.2705 27.3541 27.3541 28.5086 28.5087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3348 PWs) bands (ev): -64.6953 -64.6953 -64.6778 -64.6778 -64.6728 -64.6728 -33.5494 -33.5494 -33.5354 -33.5354 -33.4863 -33.4863 -29.1531 -29.1531 -29.1166 -29.1166 -29.0957 -29.0957 -29.0642 -29.0642 -28.9926 -28.9926 -28.9482 -28.9482 1.1614 1.1614 1.1797 1.1797 3.6711 3.6711 3.6920 3.6920 3.7150 3.7150 9.5126 9.5126 13.9232 13.9232 14.7371 14.7371 15.2060 15.2060 15.4172 15.4172 15.6270 15.6270 15.6890 15.6890 16.2030 16.2030 16.6444 16.6444 16.6975 16.6975 17.4466 17.4466 17.6016 17.6016 17.6916 17.6916 17.9406 17.9406 18.1487 18.1487 18.5555 18.5555 18.9846 18.9846 20.8965 20.8965 21.5213 21.5213 24.0834 24.0834 25.4908 25.4908 26.9297 26.9297 28.1084 28.1084 28.8163 28.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3342 PWs) bands (ev): -64.6911 -64.6911 -64.6820 -64.6820 -64.6728 -64.6728 -33.5495 -33.5495 -33.5238 -33.5238 -33.4982 -33.4982 -29.1543 -29.1543 -29.1161 -29.1161 -29.0886 -29.0886 -29.0508 -29.0508 -29.0084 -29.0084 -28.9535 -28.9535 1.1656 1.1656 1.1871 1.1871 3.6832 3.6832 3.6883 3.6883 3.7344 3.7344 9.8877 9.8877 13.4811 13.4811 14.6118 14.6118 15.2988 15.2988 15.4247 15.4247 15.7341 15.7341 16.1296 16.1296 16.2386 16.2386 16.3924 16.3924 16.5124 16.5124 17.3903 17.3903 17.5385 17.5385 17.6357 17.6357 17.8152 17.8152 17.9971 17.9971 18.2099 18.2099 18.8731 18.8731 21.4764 21.4764 22.0189 22.0189 23.3180 23.3180 24.7564 24.7564 26.9453 26.9453 29.0075 29.0075 29.3061 29.3061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3353 PWs) bands (ev): -64.6911 -64.6911 -64.6789 -64.6789 -64.6759 -64.6759 -33.5412 -33.5412 -33.5327 -33.5327 -33.4984 -33.4984 -29.1653 -29.1653 -29.1077 -29.1077 -29.0921 -29.0921 -29.0575 -29.0575 -28.9967 -28.9967 -28.9524 -28.9524 1.1686 1.1686 1.1831 1.1831 3.6730 3.6730 3.6994 3.6994 3.7323 3.7323 9.8902 9.8902 13.9048 13.9048 14.7206 14.7206 15.3419 15.3419 15.4672 15.4672 15.6620 15.6620 16.0165 16.0165 16.1937 16.1937 16.2805 16.2805 16.7114 16.7114 17.3099 17.3099 17.5251 17.5251 17.6788 17.6788 17.7499 17.7499 18.0696 18.0696 18.6683 18.6683 18.8628 18.8628 20.1724 20.1724 21.7362 21.7362 22.5336 22.5336 25.9592 25.9592 26.4488 26.4488 28.0267 28.0267 29.9480 29.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3338 PWs) bands (ev): -64.6872 -64.6872 -64.6819 -64.6819 -64.6767 -64.6767 -33.5391 -33.5391 -33.5245 -33.5245 -33.5093 -33.5093 -29.1698 -29.1698 -29.1058 -29.1058 -29.0869 -29.0869 -29.0589 -29.0589 -28.9942 -28.9942 -28.9568 -28.9568 1.1724 1.1724 1.1848 1.1848 3.6721 3.6721 3.7012 3.7012 3.7455 3.7455 10.1125 10.1125 13.9867 13.9867 14.4520 14.4520 15.3867 15.3867 15.5122 15.5122 15.7974 15.7974 15.9554 15.9554 16.3465 16.3465 16.4474 16.4474 16.5231 16.5231 17.1311 17.1311 17.5040 17.5040 17.7087 17.7087 17.7893 17.7893 18.1445 18.1445 18.3489 18.3489 18.7242 18.7242 20.3852 20.3852 21.2169 21.2169 22.3484 22.3484 25.4080 25.4080 27.1354 27.1354 28.3246 28.3246 28.8161 28.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3344 PWs) bands (ev): -64.6819 -64.6819 -64.6819 -64.6819 -64.6819 -64.6819 -33.5267 -33.5267 -33.5247 -33.5247 -33.5221 -33.5221 -29.1758 -29.1758 -29.0974 -29.0974 -29.0920 -29.0920 -29.0612 -29.0612 -28.9863 -28.9863 -28.9598 -28.9598 1.1758 1.1758 1.1831 1.1831 3.6642 3.6642 3.7066 3.7066 3.7548 3.7548 10.2372 10.2372 14.2134 14.2134 14.5777 14.5777 15.1829 15.1829 15.4883 15.4883 15.8042 15.8042 15.8619 15.8619 16.4808 16.4808 16.6027 16.6027 16.8370 16.8370 16.8402 16.8402 17.6025 17.6025 17.6116 17.6116 17.7249 17.7249 18.0946 18.0946 18.3393 18.3393 18.8874 18.8874 19.9659 19.9659 20.1202 20.1202 22.7459 22.7459 26.1802 26.1802 26.3727 26.3727 27.5657 27.5657 28.8522 28.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3314 PWs) bands (ev): -64.6880 -64.6880 -64.6788 -64.6788 -64.6788 -64.6788 -33.5342 -33.5342 -33.5322 -33.5322 -33.5074 -33.5074 -29.1828 -29.1828 -29.0986 -29.0986 -29.0898 -29.0898 -29.0696 -29.0696 -28.9807 -28.9807 -28.9499 -28.9499 1.1691 1.1691 1.1813 1.1813 3.6567 3.6567 3.7153 3.7153 3.7301 3.7301 10.0290 10.0290 14.0143 14.0143 15.1177 15.1177 15.2792 15.2792 15.5810 15.5810 15.9585 15.9585 15.9653 15.9653 16.2625 16.2625 16.3461 16.3461 16.8772 16.8772 16.9109 16.9109 17.5888 17.5888 17.7081 17.7081 17.8614 17.8614 18.0255 18.0255 18.9311 18.9311 19.3056 19.3056 19.7742 19.7742 20.1230 20.1230 22.1079 22.1079 24.8387 24.8387 24.9284 24.9284 27.8493 27.8493 30.6897 30.6897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3330 PWs) bands (ev): -64.6850 -64.6850 -64.6819 -64.6819 -64.6788 -64.6788 -33.5336 -33.5336 -33.5251 -33.5251 -33.5159 -33.5159 -29.1894 -29.1894 -29.1002 -29.1002 -29.0841 -29.0841 -29.0756 -29.0756 -28.9704 -28.9704 -28.9516 -28.9516 1.1705 1.1705 1.1785 1.1785 3.6481 3.6481 3.7167 3.7167 3.7359 3.7359 10.0910 10.0910 14.4440 14.4440 14.6942 14.6942 15.4509 15.4509 15.6639 15.6639 15.9441 15.9441 16.0564 16.0564 16.3022 16.3022 16.4009 16.4009 16.7297 16.7297 17.1525 17.1525 17.6071 17.6071 17.7179 17.7179 18.0350 18.0350 18.0618 18.0618 18.7747 18.7747 18.8952 18.8952 19.8566 19.8566 20.5403 20.5403 20.7843 20.7843 24.3650 24.3650 25.4130 25.4130 26.6239 26.6239 31.1508 31.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3332 PWs) bands (ev): -64.6819 -64.6819 -64.6819 -64.6819 -64.6819 -64.6819 -33.5270 -33.5270 -33.5264 -33.5264 -33.5222 -33.5222 -29.1970 -29.1970 -29.1031 -29.1031 -29.0838 -29.0838 -29.0767 -29.0767 -28.9583 -28.9583 -28.9519 -28.9519 1.1712 1.1712 1.1734 1.1734 3.6356 3.6356 3.7206 3.7206 3.7360 3.7360 10.0767 10.0767 14.7738 14.7738 14.9342 14.9342 15.1298 15.1298 15.7741 15.7741 16.1075 16.1075 16.1136 16.1136 16.4639 16.4639 16.5321 16.5321 16.6173 16.6173 17.3248 17.3248 17.7223 17.7223 17.8349 17.8349 17.9531 17.9531 18.0309 18.0309 18.7719 18.7719 19.3050 19.3050 19.4113 19.4113 19.5484 19.5484 20.5156 20.5156 24.7732 24.7732 24.7886 24.7886 25.3226 25.3226 31.6738 31.6738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.0336 0.0336 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 ( 3328 PWs) bands (ev): -64.6819 -64.6819 -64.6819 -64.6819 -64.6819 -64.6819 -33.5271 -33.5271 -33.5271 -33.5271 -33.5223 -33.5223 -29.2056 -29.2056 -29.1106 -29.1106 -29.0790 -29.0790 -29.0790 -29.0790 -28.9479 -28.9479 -28.9479 -28.9479 1.1685 1.1685 1.1685 1.1685 3.6201 3.6201 3.7282 3.7282 3.7282 3.7282 10.0048 10.0048 14.9834 14.9834 14.9834 14.9834 15.0321 15.0321 16.1971 16.1971 16.2085 16.2085 16.2085 16.2085 16.4700 16.4700 17.2673 17.2673 17.2673 17.2673 17.5141 17.5141 17.5579 17.5579 17.5579 17.5579 17.7523 17.7523 17.7523 17.7523 18.7952 18.7952 19.0142 19.0142 19.0142 19.0142 19.5650 19.5650 19.9448 19.9448 24.2783 24.2783 24.3555 24.3555 24.3555 24.3555 32.4979 32.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.3656 ev ! total energy = -913.52985904 Ry Harris-Foulkes estimate = -913.52985904 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -270.96701066 Ry hartree contribution = 185.10362698 Ry xc contribution = -125.28429498 Ry ewald contribution = -702.38214663 Ry smearing contrib. (-TS) = -0.00003374 Ry convergence has been achieved in 8 iterations Writing output data file Pd3Pb.save init_run : 1.07s CPU 1.17s WALL ( 1 calls) electrons : 27.21s CPU 27.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.85s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.55s CPU 22.91s WALL ( 8 calls) sum_band : 3.88s CPU 3.95s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.76s CPU 0.80s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.04s WALL ( 340 calls) cegterg : 21.90s CPU 22.19s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.72s WALL ( 160 calls) addusdens : 0.53s CPU 0.54s WALL ( 8 calls) Called by *egterg: h_psi : 13.48s CPU 13.72s WALL ( 620 calls) s_psi : 1.04s CPU 1.05s WALL ( 620 calls) g_psi : 0.02s CPU 0.03s WALL ( 440 calls) cdiaghg : 6.03s CPU 6.10s WALL ( 600 calls) cegterg:over : 0.72s CPU 0.76s WALL ( 440 calls) cegterg:upda : 0.50s CPU 0.51s WALL ( 440 calls) cegterg:last : 0.22s CPU 0.22s WALL ( 160 calls) cdiaghg:chol : 0.38s CPU 0.36s WALL ( 600 calls) cdiaghg:inve : 0.26s CPU 0.24s WALL ( 600 calls) cdiaghg:para : 0.38s CPU 0.44s WALL ( 1200 calls) Called by h_psi: h_psi:vloc : 11.52s CPU 11.75s WALL ( 620 calls) h_psi:vnl : 1.94s CPU 1.93s WALL ( 620 calls) add_vuspsi : 1.00s CPU 1.02s WALL ( 620 calls) General routines calbec : 1.21s CPU 1.18s WALL ( 780 calls) fft : 0.09s CPU 0.10s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 12.68s CPU 12.89s WALL ( 167112 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 4.74s CPU 4.86s WALL ( 167443 calls) PWSCF : 31.28s CPU 33.02s WALL This run was terminated on: 21: 4:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=