Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 62 36 10 2240 1003 152 Max 63 37 11 2247 1017 157 Sum 2241 1321 377 80725 36377 5575 bravais-lattice index = 14 lattice parameter (alat) = 7.2188 a.u. unit-cell volume = 376.1721 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 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)= 7.218753 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 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 Ti 12.00 47.86700 Ti( 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 = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 80725 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 36377 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 268, 80) NL pseudopotentials 0.28 Mb ( 134, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2242) G-vector shells 0.00 Mb ( 467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 268, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.33 Mb ( 136, 2, 80) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 65.88691, renormalised to 66.00000 Starting wfc are 60 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 29.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.0 secs total energy = -893.58400050 Ry Harris-Foulkes estimate = -894.13074717 Ry estimated scf accuracy < 0.64625756 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 3.2 total cpu time spent up to now is 16.5 secs total energy = -891.48762931 Ry Harris-Foulkes estimate = -896.54193940 Ry estimated scf accuracy < 32.65053822 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 2.9 total cpu time spent up to now is 20.6 secs total energy = -894.00951884 Ry Harris-Foulkes estimate = -894.04518409 Ry estimated scf accuracy < 0.23812831 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 23.4 secs total energy = -894.01485835 Ry Harris-Foulkes estimate = -894.01807373 Ry estimated scf accuracy < 0.05017529 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.1 total cpu time spent up to now is 26.3 secs total energy = -894.00961521 Ry Harris-Foulkes estimate = -894.01531646 Ry estimated scf accuracy < 0.03044903 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.2 total cpu time spent up to now is 29.1 secs total energy = -894.01109125 Ry Harris-Foulkes estimate = -894.01165519 Ry estimated scf accuracy < 0.00154535 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 3.0 total cpu time spent up to now is 32.9 secs total energy = -894.01143099 Ry Harris-Foulkes estimate = -894.01153431 Ry estimated scf accuracy < 0.00044503 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-07, avg # of iterations = 1.2 total cpu time spent up to now is 35.7 secs total energy = -894.01147751 Ry Harris-Foulkes estimate = -894.01147772 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-10, avg # of iterations = 4.0 total cpu time spent up to now is 41.2 secs total energy = -894.01147841 Ry Harris-Foulkes estimate = -894.01147887 Ry estimated scf accuracy < 0.00000336 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 44.3 secs total energy = -894.01147833 Ry Harris-Foulkes estimate = -894.01147850 Ry estimated scf accuracy < 0.00000083 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-10, avg # of iterations = 1.4 total cpu time spent up to now is 47.2 secs total energy = -894.01147839 Ry Harris-Foulkes estimate = -894.01147839 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 2.1 total cpu time spent up to now is 50.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4553 PWs) bands (ev): -63.8768 -63.8768 -63.8062 -63.8062 -63.8062 -63.8062 -36.6830 -36.6830 -32.7138 -32.7138 -32.7138 -32.7138 -32.5402 -32.5402 -28.3168 -28.3168 -28.2988 -28.2988 -28.2988 -28.2988 -28.2020 -28.2020 -27.9895 -27.9895 -27.9895 -27.9895 -13.3503 -13.3503 -12.6933 -12.6933 -12.6933 -12.6933 13.0827 13.0827 14.6874 14.6874 14.9270 14.9270 14.9270 14.9270 15.1825 15.1825 15.2412 15.2412 15.2412 15.2412 17.7649 17.7649 17.7649 17.7649 18.0051 18.0051 19.5068 19.5068 19.5068 19.5068 20.2846 20.2846 20.6835 20.6835 20.8595 20.8595 20.8595 20.8595 22.6711 22.6711 22.6711 22.6711 23.3408 23.3408 23.3408 23.3408 23.3512 23.3512 23.8536 23.8536 23.8536 23.8536 24.0341 24.0341 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 0.0000 0.0000 0.0000 0.0000 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 0.1429 ( 4561 PWs) bands (ev): -63.8737 -63.8737 -63.8092 -63.8092 -63.8061 -63.8061 -36.6833 -36.6833 -32.7137 -32.7137 -32.7060 -32.7060 -32.5476 -32.5476 -28.3086 -28.3086 -28.2920 -28.2920 -28.2919 -28.2919 -28.2045 -28.2045 -28.0059 -28.0059 -27.9949 -27.9949 -13.3530 -13.3530 -12.6983 -12.6983 -12.6944 -12.6944 13.3436 13.3436 14.8417 14.8417 15.0420 15.0420 15.1151 15.1151 15.3027 15.3027 15.3690 15.3690 15.3931 15.3931 17.6725 17.6725 17.8356 17.8356 18.0374 18.0374 19.3363 19.3363 19.5274 19.5274 20.1101 20.1101 20.1514 20.1514 20.2565 20.2565 20.8112 20.8112 22.2386 22.2386 22.5440 22.5440 22.5962 22.5962 22.6059 22.6059 23.1996 23.1996 23.3315 23.3315 25.1466 25.1466 25.2367 25.2367 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 0.0000 0.0000 0.0000 0.0000 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 0.2857 ( 4548 PWs) bands (ev): -63.8653 -63.8653 -63.8176 -63.8176 -63.8061 -63.8061 -36.6842 -36.6842 -32.7135 -32.7135 -32.6851 -32.6851 -32.5676 -32.5676 -28.3051 -28.3051 -28.2738 -28.2738 -28.2527 -28.2527 -28.2122 -28.2122 -28.0513 -28.0513 -28.0076 -28.0076 -13.3593 -13.3593 -12.7095 -12.7095 -12.6970 -12.6970 14.0659 14.0659 15.2408 15.2408 15.3224 15.3224 15.5493 15.5493 15.6514 15.6514 15.7967 15.7967 15.8385 15.8385 17.3482 17.3482 17.9554 17.9554 18.1291 18.1291 18.9063 18.9063 19.0663 19.0663 19.1406 19.1406 19.5159 19.5159 19.7280 19.7280 20.6227 20.6227 20.8194 20.8194 21.8625 21.8625 21.8896 21.8896 22.2742 22.2742 22.5109 22.5109 23.3054 23.3054 26.9905 26.9905 27.0741 27.0741 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 0.0000 0.0000 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 0.4286 ( 4532 PWs) bands (ev): -63.8553 -63.8553 -63.8275 -63.8275 -63.8060 -63.8060 -36.6848 -36.6848 -32.7134 -32.7134 -32.6606 -32.6606 -32.5912 -32.5912 -28.3050 -28.3050 -28.2505 -28.2505 -28.2266 -28.2266 -28.1915 -28.1915 -28.1148 -28.1148 -28.0182 -28.0182 -13.3644 -13.3644 -12.7183 -12.7183 -12.6991 -12.6991 14.9333 14.9333 15.5703 15.5703 15.6505 15.6505 15.8824 15.8824 16.1997 16.1997 16.4374 16.4374 16.5240 16.5240 16.9771 16.9771 17.5599 17.5599 17.6484 17.6484 18.3230 18.3230 18.6830 18.6830 18.7648 18.7648 18.9810 18.9810 19.0862 19.0862 19.7319 19.7319 20.8107 20.8107 21.3587 21.3587 21.3820 21.3820 22.0662 22.0662 22.1305 22.1305 23.2864 23.2864 28.9288 28.9288 29.0139 29.0139 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 k = 0.0000 0.1429 0.1429 ( 4553 PWs) bands (ev): -63.8707 -63.8707 -63.8106 -63.8106 -63.8077 -63.8077 -36.6836 -36.6836 -32.7097 -32.7097 -32.7027 -32.7027 -32.5547 -32.5547 -28.3009 -28.3009 -28.2950 -28.2950 -28.2790 -28.2790 -28.2039 -28.2039 -28.0222 -28.0222 -27.9986 -27.9986 -13.3554 -13.3554 -12.7013 -12.7013 -12.6968 -12.6968 13.5932 13.5932 14.9881 14.9881 15.1928 15.1928 15.2370 15.2370 15.4131 15.4131 15.5058 15.5058 15.5587 15.5587 17.5708 17.5708 17.8867 17.8867 18.0939 18.0939 19.2741 19.2741 19.4347 19.4347 19.5747 19.5747 19.8875 19.8875 20.0466 20.0466 20.5969 20.5969 21.6757 21.6757 22.3208 22.3208 22.3538 22.3538 22.5210 22.5210 23.0652 23.0652 23.9935 23.9935 24.6436 24.6436 26.0005 26.0005 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 0.0000 0.0000 0.0000 0.0000 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 0.1429 0.2857 ( 4564 PWs) bands (ev): -63.8627 -63.8627 -63.8179 -63.8179 -63.8083 -63.8083 -36.6842 -36.6842 -32.7082 -32.7082 -32.6844 -32.6844 -32.5742 -32.5742 -28.2997 -28.2997 -28.2810 -28.2810 -28.2488 -28.2488 -28.2007 -28.2007 -28.0630 -28.0630 -28.0113 -28.0113 -13.3608 -13.3608 -12.7104 -12.7104 -12.6997 -12.6997 14.2837 14.2837 15.3722 15.3722 15.4823 15.4823 15.6496 15.6496 15.7092 15.7092 15.9155 15.9155 16.0252 16.0252 17.2739 17.2739 17.9544 17.9544 18.1858 18.1858 18.5530 18.5530 18.9010 18.9010 18.9789 18.9789 19.4029 19.4029 19.6288 19.6288 20.4657 20.4657 20.5781 20.5781 21.8610 21.8610 21.9995 21.9995 22.1778 22.1778 22.9611 22.9611 23.0041 23.0041 25.9564 25.9564 27.6209 27.6209 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 0.0000 0.0000 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 0.1429 0.4286 ( 4542 PWs) bands (ev): -63.8530 -63.8530 -63.8275 -63.8275 -63.8084 -63.8084 -36.6847 -36.6847 -32.7080 -32.7080 -32.6609 -32.6609 -32.5975 -32.5975 -28.3006 -28.3006 -28.2688 -28.2688 -28.2195 -28.2195 -28.1782 -28.1782 -28.1173 -28.1173 -28.0234 -28.0234 -13.3651 -13.3651 -12.7181 -12.7181 -12.7015 -12.7015 15.1301 15.1301 15.7339 15.7339 15.7904 15.7904 15.9786 15.9786 16.2498 16.2498 16.4914 16.4914 16.5945 16.5945 16.9739 16.9739 17.3803 17.3803 17.6456 17.6456 18.1127 18.1127 18.4518 18.4518 18.7306 18.7306 18.9650 18.9650 19.4275 19.4275 19.6141 19.6141 20.3928 20.3928 21.5456 21.5456 21.6058 21.6058 22.0091 22.0091 22.2849 22.2849 22.9593 22.9593 27.4833 27.4833 28.8592 28.8592 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 0.2779 0.2779 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 4550 PWs) bands (ev): -63.8555 -63.8555 -63.8205 -63.8205 -63.8129 -63.8129 -36.6843 -36.6843 -32.6972 -32.6972 -32.6786 -32.6786 -32.5921 -32.5921 -28.2983 -28.2983 -28.2799 -28.2799 -28.2392 -28.2392 -28.1754 -28.1754 -28.0924 -28.0924 -28.0224 -28.0224 -13.3641 -13.3641 -12.7139 -12.7139 -12.7043 -12.7043 14.8778 14.8778 15.6779 15.6779 15.8815 15.8815 15.9509 15.9509 16.0004 16.0004 16.2430 16.2430 16.4317 16.4317 17.0685 17.0685 17.6368 17.6368 17.9564 17.9564 18.4110 18.4110 18.4760 18.4760 18.7896 18.7896 18.9518 18.9518 19.2850 19.2850 19.9927 19.9927 20.3687 20.3687 21.8124 21.8124 21.9772 21.9772 22.0474 22.0474 22.4015 22.4015 23.5950 23.5950 24.7650 24.7650 28.2982 28.2982 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 0.0000 0.0000 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 0.2857 0.4286 ( 4540 PWs) bands (ev): -63.8464 -63.8464 -63.8276 -63.8276 -63.8147 -63.8147 -36.6844 -36.6844 -32.6930 -32.6930 -32.6614 -32.6614 -32.6144 -32.6144 -28.3039 -28.3039 -28.2727 -28.2727 -28.2214 -28.2214 -28.1519 -28.1519 -28.1255 -28.1255 -28.0346 -28.0346 -13.3668 -13.3668 -12.7182 -12.7182 -12.7065 -12.7065 15.6276 15.6276 16.0851 16.0851 16.1543 16.1543 16.2409 16.2409 16.4333 16.4333 16.6228 16.6228 16.7973 16.7973 16.9193 16.9193 17.0098 17.0098 17.6718 17.6718 17.9010 17.9010 18.2778 18.2778 18.7143 18.7143 18.8103 18.8103 18.9572 18.9572 19.7101 19.7101 19.8321 19.8321 21.6856 21.6856 21.9268 21.9268 22.0212 22.0212 22.2825 22.2825 22.7574 22.7574 25.6006 25.6006 26.8271 26.8271 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 0.0000 0.0000 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 0.4286 0.4286 ( 4544 PWs) bands (ev): -63.8376 -63.8376 -63.8284 -63.8284 -63.8227 -63.8227 -36.6842 -36.6842 -32.6740 -32.6740 -32.6599 -32.6599 -32.6368 -32.6368 -28.3153 -28.3153 -28.2555 -28.2555 -28.2282 -28.2282 -28.1365 -28.1365 -28.1326 -28.1326 -28.0437 -28.0437 -13.3682 -13.3682 -12.7194 -12.7194 -12.7093 -12.7093 16.0629 16.0629 16.3623 16.3623 16.3857 16.3857 16.4879 16.4879 16.6486 16.6486 16.7742 16.7742 16.8974 16.8974 16.9444 16.9444 17.1450 17.1450 17.5340 17.5340 18.0227 18.0227 18.1853 18.1853 18.3859 18.3859 18.4694 18.4694 18.8621 18.8621 19.2358 19.2358 19.4653 19.4653 21.7106 21.7106 21.7770 21.7770 21.9402 21.9402 22.5430 22.5430 23.0639 23.0639 24.6862 24.6862 25.3719 25.3719 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 0.0000 0.0000 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 = 0.1429 0.1429 0.1429 ( 4566 PWs) bands (ev): -63.8679 -63.8679 -63.8105 -63.8105 -63.8105 -63.8105 -36.6838 -36.6838 -32.7033 -32.7033 -32.7025 -32.7025 -32.5617 -32.5617 -28.3061 -28.3061 -28.2812 -28.2812 -28.2744 -28.2744 -28.2010 -28.2010 -28.0380 -28.0380 -28.0009 -28.0009 -13.3574 -13.3574 -12.7037 -12.7037 -12.6989 -12.6989 13.8240 13.8240 15.1140 15.1140 15.3033 15.3033 15.3515 15.3515 15.5381 15.5381 15.6800 15.6800 15.7087 15.7087 17.4859 17.4859 17.9252 17.9252 18.1427 18.1427 19.2586 19.2586 19.2736 19.2736 19.3747 19.3747 19.4390 19.4390 19.6662 19.6662 20.6120 20.6120 21.3073 21.3073 22.2069 22.2069 22.2149 22.2149 22.5661 22.5661 22.6816 22.6816 24.8285 24.8285 24.9181 24.9181 25.3231 25.3231 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 0.0000 0.0000 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 = 0.1429 0.1429 0.2857 ( 4540 PWs) bands (ev): -63.8602 -63.8602 -63.8182 -63.8182 -63.8105 -63.8105 -36.6842 -36.6842 -32.7031 -32.7031 -32.6840 -32.6840 -32.5804 -32.5804 -28.3081 -28.3081 -28.2732 -28.2732 -28.2467 -28.2467 -28.1910 -28.1910 -28.0742 -28.0742 -28.0121 -28.0121 -13.3619 -13.3619 -12.7113 -12.7113 -12.7017 -12.7017 14.4564 14.4564 15.4466 15.4466 15.5670 15.5670 15.7195 15.7195 15.8513 15.8513 16.0638 16.0638 16.2001 16.2001 17.2568 17.2568 17.9545 17.9545 18.1817 18.1817 18.3820 18.3820 18.6133 18.6133 18.9330 18.9330 19.3216 19.3216 19.3647 19.3647 20.4581 20.4581 20.4875 20.4875 21.8430 21.8430 21.8811 21.8811 22.2956 22.2956 22.6619 22.6619 23.4586 23.4586 26.2808 26.2808 26.4221 26.4221 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 0.0000 0.0000 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 = 0.1429 0.1429 0.4286 ( 4543 PWs) bands (ev): -63.8508 -63.8508 -63.8275 -63.8275 -63.8105 -63.8105 -36.6845 -36.6845 -32.7033 -32.7033 -32.6613 -32.6613 -32.6032 -32.6032 -28.3089 -28.3089 -28.2688 -28.2688 -28.2168 -28.2168 -28.1739 -28.1739 -28.1153 -28.1153 -28.0250 -28.0250 -13.3655 -13.3655 -12.7178 -12.7178 -12.7034 -12.7034 15.2161 15.2161 15.7586 15.7586 15.8827 15.8827 16.2245 16.2245 16.2999 16.2999 16.3392 16.3392 16.7555 16.7555 17.0934 17.0934 17.3303 17.3303 17.5266 17.5266 18.0560 18.0560 18.4824 18.4824 18.6545 18.6545 18.9165 18.9165 19.2502 19.2502 19.7184 19.7184 20.3290 20.3290 21.5969 21.5969 21.7461 21.7461 22.0252 22.0252 22.3169 22.3169 22.8100 22.8100 27.6176 27.6176 27.6844 27.6844 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 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 4538 PWs) bands (ev): -63.8534 -63.8534 -63.8204 -63.8204 -63.8149 -63.8149 -36.6840 -36.6840 -32.6929 -32.6929 -32.6790 -32.6790 -32.5975 -32.5975 -28.3194 -28.3194 -28.2647 -28.2647 -28.2367 -28.2367 -28.1719 -28.1719 -28.0964 -28.0964 -28.0189 -28.0189 -13.3643 -13.3643 -12.7141 -12.7141 -12.7053 -12.7053 14.9074 14.9074 15.6399 15.6399 15.8197 15.8197 15.9003 15.9003 16.2305 16.2305 16.4557 16.4557 16.5874 16.5874 17.2520 17.2520 17.6666 17.6666 17.8682 17.8682 18.1925 18.1925 18.3945 18.3945 18.8341 18.8341 18.8722 18.8722 19.0470 19.0470 20.2465 20.2465 20.3140 20.3140 21.7351 21.7351 21.7909 21.7909 22.1874 22.1874 22.4600 22.4600 23.9657 23.9657 24.8143 24.8143 27.0643 27.0643 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 0.0000 0.0000 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 = 0.1429 0.2857 0.4286 ( 4543 PWs) bands (ev): -63.8449 -63.8449 -63.8276 -63.8276 -63.8162 -63.8162 -36.6839 -36.6839 -32.6900 -32.6900 -32.6620 -32.6620 -32.6188 -32.6188 -28.3258 -28.3258 -28.2625 -28.2625 -28.2179 -28.2179 -28.1694 -28.1694 -28.1045 -28.1045 -28.0301 -28.0301 -13.3663 -13.3663 -12.7173 -12.7173 -12.7071 -12.7071 15.4294 15.4294 15.8114 15.8114 16.0070 16.0070 16.2973 16.2973 16.4269 16.4269 16.7715 16.7715 16.8606 16.8606 17.2827 17.2827 17.4141 17.4141 17.5172 17.5172 17.9914 17.9914 18.4755 18.4755 18.5358 18.5358 18.6791 18.6791 18.8717 18.8717 19.8394 19.8394 20.0550 20.0550 21.7321 21.7321 21.9020 21.9020 22.0135 22.0135 22.3356 22.3356 22.8640 22.8640 25.5964 25.5964 26.6411 26.6411 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 0.0000 0.0000 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 = 0.1429 0.4286 0.4286 ( 4553 PWs) bands (ev): -63.8368 -63.8368 -63.8284 -63.8284 -63.8234 -63.8234 -36.6835 -36.6835 -32.6731 -32.6731 -32.6608 -32.6608 -32.6395 -32.6395 -28.3373 -28.3373 -28.2544 -28.2544 -28.2213 -28.2213 -28.1723 -28.1723 -28.0892 -28.0892 -28.0371 -28.0371 -13.3671 -13.3671 -12.7177 -12.7177 -12.7093 -12.7093 15.6865 15.6865 15.8140 15.8140 15.9607 15.9607 16.1418 16.1418 16.8122 16.8122 16.8266 16.8266 17.3134 17.3134 17.4059 17.4059 17.6296 17.6296 17.7723 17.7723 18.0553 18.0553 18.2153 18.2153 18.3669 18.3669 18.5928 18.5928 18.8109 18.8109 19.5479 19.5479 19.6700 19.6700 21.7613 21.7613 21.8535 21.8535 22.1981 22.1981 22.4418 22.4418 23.0319 23.0319 24.5465 24.5465 25.2192 25.2192 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 0.0000 0.0000 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 = 0.2857 0.2857 0.2857 ( 4545 PWs) bands (ev): -63.8479 -63.8479 -63.8204 -63.8204 -63.8204 -63.8204 -36.6834 -36.6834 -32.6816 -32.6816 -32.6789 -32.6789 -32.6123 -32.6123 -28.3418 -28.3418 -28.2603 -28.2603 -28.2254 -28.2254 -28.1726 -28.1726 -28.0919 -28.0919 -28.0174 -28.0174 -13.3649 -13.3649 -12.7146 -12.7146 -12.7072 -12.7072 15.0257 15.0257 15.5550 15.5550 15.8173 15.8173 15.8970 15.8970 16.5837 16.5837 16.7719 16.7719 16.8934 16.8934 17.7193 17.7193 17.7374 17.7374 17.7495 17.7495 18.0596 18.0596 18.2532 18.2532 18.3569 18.3569 18.8571 18.8571 18.9759 18.9759 20.1752 20.1752 20.4879 20.4879 21.6301 21.6301 21.6406 21.6406 22.3103 22.3103 22.4705 22.4705 24.6620 24.6620 24.7432 24.7432 25.1476 25.1476 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 0.0008 0.0008 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 4543 PWs) bands (ev): -63.8406 -63.8406 -63.8276 -63.8276 -63.8203 -63.8203 -36.6829 -36.6829 -32.6814 -32.6814 -32.6633 -32.6633 -32.6308 -32.6308 -28.3540 -28.3540 -28.2633 -28.2633 -28.2108 -28.2108 -28.1848 -28.1848 -28.0744 -28.0744 -28.0230 -28.0230 -13.3653 -13.3653 -12.7154 -12.7154 -12.7084 -12.7084 15.2481 15.2481 15.4787 15.4787 15.7044 15.7044 15.9393 15.9393 16.7037 16.7037 16.9019 16.9019 17.2144 17.2144 17.7612 17.7612 17.8258 17.8258 17.9459 17.9459 18.0676 18.0676 18.2163 18.2163 18.3807 18.3807 18.7902 18.7902 19.0580 19.0580 20.0236 20.0236 20.3269 20.3269 21.7632 21.7632 21.8091 21.8091 22.2034 22.2034 22.3510 22.3510 23.1183 23.1183 25.2609 25.2609 25.3124 25.3124 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 0.0000 0.0000 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 = 0.2857 0.4286 0.4286 ( 4550 PWs) bands (ev): -63.8347 -63.8347 -63.8283 -63.8283 -63.8254 -63.8254 -36.6821 -36.6821 -32.6704 -32.6704 -32.6626 -32.6626 -32.6463 -32.6463 -28.3705 -28.3705 -28.2707 -28.2707 -28.2064 -28.2064 -28.1903 -28.1903 -28.0497 -28.0497 -28.0229 -28.0229 -13.3645 -13.3645 -12.7139 -12.7139 -12.7093 -12.7093 15.2401 15.2401 15.3161 15.3161 15.4839 15.4839 15.6024 15.6024 16.9474 16.9474 17.0057 17.0057 17.4865 17.4865 17.5941 17.5941 17.9394 17.9394 18.0574 18.0574 18.1271 18.1271 18.4381 18.4381 18.8367 18.8367 18.9626 18.9626 19.4757 19.4757 20.1368 20.1368 20.2129 20.2129 21.8540 21.8540 21.9723 21.9723 22.2616 22.2616 22.4216 22.4216 23.0665 23.0665 24.0534 24.0534 24.4894 24.4894 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 0.0000 0.0000 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 = 0.4286 0.4286 0.4286 ( 4578 PWs) bands (ev): -63.8318 -63.8318 -63.8283 -63.8283 -63.8283 -63.8283 -36.6809 -36.6809 -32.6665 -32.6665 -32.6634 -32.6634 -32.6545 -32.6545 -28.3910 -28.3910 -28.2862 -28.2862 -28.1988 -28.1988 -28.1953 -28.1953 -28.0245 -28.0245 -28.0145 -28.0145 -13.3625 -13.3625 -12.7108 -12.7108 -12.7093 -12.7093 14.9948 14.9948 15.1086 15.1086 15.2119 15.2119 15.2402 15.2402 17.0294 17.0294 17.0868 17.0868 17.3756 17.3756 17.7434 17.7434 17.9415 17.9415 18.0312 18.0312 18.3063 18.3063 18.3210 18.3210 19.7119 19.7119 19.7629 19.7629 20.4127 20.4127 20.4623 20.4623 21.0057 21.0057 21.6537 21.6537 21.6827 21.6827 22.3439 22.3439 22.4897 22.4897 23.2213 23.2213 23.2610 23.2610 23.2924 23.2924 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 0.0001 0.0001 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 21.5326 ev ! total energy = -894.01147839 Ry Harris-Foulkes estimate = -894.01147839 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -260.54348516 Ry hartree contribution = 173.74661943 Ry xc contribution = -107.12219559 Ry ewald contribution = -700.09232269 Ry smearing contrib. (-TS) = -0.00009438 Ry convergence has been achieved in 12 iterations Writing output data file TiPd3.save init_run : 1.23s CPU 1.34s WALL ( 1 calls) electrons : 47.10s CPU 47.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 0.99s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.73s CPU 40.40s WALL ( 13 calls) sum_band : 6.54s CPU 6.62s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.73s CPU 0.77s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 540 calls) cegterg : 38.29s CPU 38.94s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.88s WALL ( 260 calls) addusdens : 0.36s CPU 0.38s WALL ( 13 calls) Called by *egterg: h_psi : 25.38s CPU 25.78s WALL ( 869 calls) s_psi : 1.42s CPU 1.39s WALL ( 869 calls) g_psi : 0.05s CPU 0.05s WALL ( 589 calls) cdiaghg : 8.64s CPU 8.81s WALL ( 829 calls) cegterg:over : 1.38s CPU 1.33s WALL ( 589 calls) cegterg:upda : 0.88s CPU 0.95s WALL ( 589 calls) cegterg:last : 0.38s CPU 0.40s WALL ( 260 calls) cdiaghg:chol : 0.54s CPU 0.53s WALL ( 829 calls) cdiaghg:inve : 0.27s CPU 0.35s WALL ( 829 calls) cdiaghg:para : 0.62s CPU 0.64s WALL ( 1658 calls) Called by h_psi: h_psi:vloc : 22.16s CPU 22.61s WALL ( 869 calls) h_psi:vnl : 3.10s CPU 3.06s WALL ( 869 calls) add_vuspsi : 1.54s CPU 1.62s WALL ( 869 calls) General routines calbec : 2.01s CPU 1.95s WALL ( 1129 calls) fft : 0.12s CPU 0.12s WALL ( 397 calls) ffts : 0.01s CPU 0.02s WALL ( 104 calls) fftw : 25.08s CPU 25.51s WALL ( 250656 calls) interpolate : 0.06s CPU 0.05s WALL ( 104 calls) Parallel routines fft_scatter : 8.22s CPU 8.77s WALL ( 251157 calls) PWSCF : 50.71s CPU 52.43s WALL This run was terminated on: 21: 6:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=