Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:19: 3 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 31 24 7 787 560 93 Max 32 25 8 791 573 96 Sum 1117 885 277 28425 20341 3407 bravais-lattice index = 14 lattice parameter (alat) = 5.9432 a.u. unit-cell volume = 209.9222 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 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)= 5.943188 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Co 17.00 58.93320 Co( 1.00) Sc 11.00 44.95590 Sc( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 28425 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 20341 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 156, 36) NL pseudopotentials 0.08 Mb ( 78, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 791) G-vector shells 0.00 Mb ( 207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 156, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 27.99715, renormalised to 28.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 19.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 3.7 secs total energy = -378.76176785 Ry Harris-Foulkes estimate = -379.08263009 Ry estimated scf accuracy < 0.41519745 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 4.3 total cpu time spent up to now is 5.6 secs total energy = -378.51968530 Ry Harris-Foulkes estimate = -379.68548691 Ry estimated scf accuracy < 4.68951270 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 4.6 total cpu time spent up to now is 7.6 secs total energy = -378.93757667 Ry Harris-Foulkes estimate = -378.99075878 Ry estimated scf accuracy < 0.22192770 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.3 total cpu time spent up to now is 8.8 secs total energy = -378.96369594 Ry Harris-Foulkes estimate = -378.97878729 Ry estimated scf accuracy < 0.07386394 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 1.2 total cpu time spent up to now is 9.9 secs total energy = -378.97317659 Ry Harris-Foulkes estimate = -378.97423079 Ry estimated scf accuracy < 0.00841781 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 4.6 total cpu time spent up to now is 11.8 secs total energy = -378.97619527 Ry Harris-Foulkes estimate = -378.97655483 Ry estimated scf accuracy < 0.00119731 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 2.1 total cpu time spent up to now is 13.1 secs total energy = -378.97612380 Ry Harris-Foulkes estimate = -378.97628810 Ry estimated scf accuracy < 0.00036823 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 4.6 total cpu time spent up to now is 15.3 secs total energy = -378.97628239 Ry Harris-Foulkes estimate = -378.97628638 Ry estimated scf accuracy < 0.00032565 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 1.0 total cpu time spent up to now is 16.4 secs total energy = -378.97621781 Ry Harris-Foulkes estimate = -378.97628271 Ry estimated scf accuracy < 0.00029797 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.4 total cpu time spent up to now is 17.5 secs total energy = -378.97624507 Ry Harris-Foulkes estimate = -378.97624103 Ry estimated scf accuracy < 0.00000354 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 4.9 total cpu time spent up to now is 19.6 secs total energy = -378.97624997 Ry Harris-Foulkes estimate = -378.97624959 Ry estimated scf accuracy < 0.00001800 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 20.8 secs total energy = -378.97626499 Ry Harris-Foulkes estimate = -378.97624998 Ry estimated scf accuracy < 0.00002070 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 4.7 total cpu time spent up to now is 22.9 secs total energy = -378.97621304 Ry Harris-Foulkes estimate = -378.97627166 Ry estimated scf accuracy < 0.00014738 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 5.5 total cpu time spent up to now is 25.5 secs total energy = -378.97624966 Ry Harris-Foulkes estimate = -378.97625557 Ry estimated scf accuracy < 0.00005342 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.1 total cpu time spent up to now is 26.8 secs total energy = -378.97624871 Ry Harris-Foulkes estimate = -378.97625015 Ry estimated scf accuracy < 0.00002714 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.5 total cpu time spent up to now is 28.2 secs total energy = -378.97624413 Ry Harris-Foulkes estimate = -378.97624908 Ry estimated scf accuracy < 0.00001760 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 4.1 total cpu time spent up to now is 30.1 secs total energy = -378.97624644 Ry Harris-Foulkes estimate = -378.97624647 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 3.6 total cpu time spent up to now is 31.7 secs total energy = -378.97624666 Ry Harris-Foulkes estimate = -378.97624657 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 3.8 total cpu time spent up to now is 33.5 secs total energy = -378.97624652 Ry Harris-Foulkes estimate = -378.97624671 Ry estimated scf accuracy < 0.00000082 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 3.8 total cpu time spent up to now is 35.3 secs total energy = -378.97624656 Ry Harris-Foulkes estimate = -378.97624657 Ry estimated scf accuracy < 0.00000006 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 1.2 total cpu time spent up to now is 36.5 secs total energy = -378.97624656 Ry Harris-Foulkes estimate = -378.97624657 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 37.7 secs total energy = -378.97624656 Ry Harris-Foulkes estimate = -378.97624656 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-11, avg # of iterations = 4.1 total cpu time spent up to now is 39.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -77.3981 -77.3981 -43.0716 -43.0716 -41.3358 -41.3358 -41.3358 -41.3358 -34.8187 -34.8187 -13.6572 -13.6572 -13.1467 -13.1467 -13.1467 -13.1467 7.6523 7.6523 11.3332 11.3332 11.3332 11.3332 13.1938 13.1938 13.1938 13.1938 13.2950 13.2950 15.8865 15.8865 15.8865 15.8865 18.3506 18.3506 18.3506 18.3506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 2545 PWs) bands (ev): -77.3990 -77.3990 -43.0724 -43.0724 -41.3377 -41.3377 -41.3358 -41.3358 -34.8134 -34.8134 -13.6723 -13.6723 -13.1785 -13.1785 -13.1429 -13.1429 7.9347 7.9347 11.4424 11.4424 11.4445 11.4445 13.1668 13.1668 13.1989 13.1989 13.2986 13.2986 15.7637 15.7637 15.9058 15.9058 17.8864 17.8864 17.9140 17.9140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2545 PWs) bands (ev): -77.3986 -77.3986 -43.0738 -43.0738 -41.3414 -41.3414 -41.3353 -41.3353 -34.8005 -34.8005 -13.7197 -13.7197 -13.2427 -13.2427 -13.1339 -13.1339 8.7353 8.7353 11.6865 11.6865 11.7430 11.7430 13.1113 13.1113 13.1683 13.1683 13.3657 13.3657 15.4314 15.4314 15.7312 15.7312 17.0635 17.0635 17.0935 17.0935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 2545 PWs) bands (ev): -77.3982 -77.3982 -43.0751 -43.0751 -41.3451 -41.3451 -41.3348 -41.3348 -34.7876 -34.7876 -13.7828 -13.7828 -13.2888 -13.2888 -13.1248 -13.1248 9.9011 9.9011 11.7658 11.7658 12.1177 12.1177 13.0611 13.0611 13.1281 13.1281 13.4561 13.4561 14.9549 14.9549 15.0186 15.0186 16.4345 16.4345 16.4626 16.4626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2560 PWs) bands (ev): -77.3988 -77.3988 -43.0759 -43.0759 -41.3467 -41.3467 -41.3349 -41.3349 -34.7823 -34.7823 -13.8131 -13.8131 -13.3032 -13.3032 -13.1211 -13.1211 10.8992 10.8992 11.3824 11.3824 12.3079 12.3079 13.0377 13.0377 13.1114 13.1114 13.4942 13.4942 14.4085 14.4085 14.8071 14.8071 16.2053 16.2053 16.2321 16.2321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 2542 PWs) bands (ev): -77.3987 -77.3987 -43.0729 -43.0729 -41.3383 -41.3383 -41.3364 -41.3364 -34.8082 -34.8082 -13.6855 -13.6855 -13.1939 -13.1939 -13.1559 -13.1559 8.2075 8.2075 11.5347 11.5347 11.5653 11.5653 13.1096 13.1096 13.1624 13.1624 13.3362 13.3362 15.7557 15.7557 15.8805 15.8805 17.4257 17.4257 17.6139 17.6139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 2530 PWs) bands (ev): -77.3978 -77.3978 -43.0741 -43.0741 -41.3415 -41.3415 -41.3362 -41.3362 -34.7957 -34.7957 -13.7279 -13.7279 -13.2542 -13.2542 -13.1522 -13.1522 8.9754 8.9754 11.7505 11.7505 11.8601 11.8601 13.0289 13.0289 13.0803 13.0803 13.3609 13.3609 15.5503 15.5503 15.7225 15.7225 16.7143 16.7143 17.0619 17.0619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 2536 PWs) bands (ev): -77.3977 -77.3977 -43.0755 -43.0755 -41.3452 -41.3452 -41.3358 -41.3358 -34.7832 -34.7832 -13.7860 -13.7860 -13.3017 -13.3017 -13.1432 -13.1432 10.0740 10.0740 11.8209 11.8209 12.1803 12.1803 12.9831 12.9831 13.0503 13.0503 13.3305 13.3305 14.9061 14.9061 15.2745 15.2745 16.4106 16.4106 16.6522 16.6522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 2536 PWs) bands (ev): -77.3977 -77.3977 -43.0761 -43.0761 -41.3466 -41.3466 -41.3357 -41.3357 -34.7780 -34.7780 -13.8143 -13.8143 -13.3167 -13.3167 -13.1393 -13.1393 10.9662 10.9662 11.4811 11.4811 12.3333 12.3333 12.9805 12.9805 13.1129 13.1129 13.3002 13.3002 14.3365 14.3365 15.1319 15.1319 16.2840 16.2840 16.5140 16.5140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2524 PWs) bands (ev): -77.3972 -77.3972 -43.0753 -43.0753 -41.3431 -41.3431 -41.3374 -41.3374 -34.7841 -34.7841 -13.7568 -13.7568 -13.3000 -13.3000 -13.1676 -13.1676 9.6262 9.6262 11.7976 11.7976 12.2242 12.2242 12.8742 12.8742 12.9562 12.9562 13.2509 13.2509 15.5362 15.5362 15.8477 15.8477 16.1594 16.1594 17.0559 17.0559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 2542 PWs) bands (ev): -77.3978 -77.3978 -43.0769 -43.0769 -41.3461 -41.3461 -41.3377 -41.3377 -34.7725 -34.7725 -13.8006 -13.8006 -13.3469 -13.3469 -13.1650 -13.1650 10.4606 10.4606 11.7163 11.7163 12.5552 12.5552 12.7800 12.7800 13.0227 13.0227 13.1304 13.1304 14.9416 14.9416 15.7654 15.7654 16.2384 16.2384 17.1016 17.1016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2546 PWs) bands (ev): -77.3980 -77.3980 -43.0775 -43.0775 -41.3475 -41.3475 -41.3377 -41.3377 -34.7676 -34.7676 -13.8233 -13.8233 -13.3629 -13.3629 -13.1621 -13.1621 10.9823 10.9823 11.5220 11.5220 12.6243 12.6243 12.7821 12.7821 12.9259 12.9259 13.5924 13.5924 14.2333 14.2333 15.8085 15.8085 16.2446 16.2446 17.1372 17.1372 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 2556 PWs) bands (ev): -77.3982 -77.3982 -43.0783 -43.0783 -41.3482 -41.3482 -41.3388 -41.3388 -34.7617 -34.7617 -13.8282 -13.8282 -13.3961 -13.3961 -13.1677 -13.1677 10.7570 10.7570 11.5149 11.5149 12.6091 12.6091 12.7598 12.7598 13.1536 13.1536 13.4626 13.4626 15.1701 15.1701 15.6120 15.6120 16.3475 16.3475 17.5243 17.5243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 2538 PWs) bands (ev): -77.3973 -77.3973 -43.0786 -43.0786 -41.3490 -41.3490 -41.3388 -41.3388 -34.7572 -34.7572 -13.8442 -13.8442 -13.4140 -13.4140 -13.1663 -13.1663 10.8453 10.8453 11.4186 11.4186 12.5708 12.5708 12.6320 12.6320 13.3445 13.3445 14.2223 14.2223 14.5810 14.5810 15.7926 15.7926 16.3476 16.3476 17.7062 17.7062 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2544 PWs) bands (ev): -77.3975 -77.3975 -43.0792 -43.0792 -41.3499 -41.3499 -41.3391 -41.3391 -34.7529 -34.7529 -13.8571 -13.8571 -13.4331 -13.4331 -13.1653 -13.1653 10.7668 10.7668 11.3620 11.3620 12.4801 12.4801 12.5346 12.5346 13.7915 13.7915 14.4116 14.4116 15.2465 15.2465 15.2568 15.2568 16.3994 16.3994 17.9321 17.9321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 2545 PWs) bands (ev): -77.3986 -77.3986 -43.0735 -43.0735 -41.3382 -41.3382 -41.3378 -41.3378 -34.8032 -34.8032 -13.6973 -13.6973 -13.1930 -13.1930 -13.1855 -13.1855 8.4725 8.4725 11.6514 11.6514 11.6545 11.6545 13.0625 13.0625 13.0986 13.0986 13.3351 13.3351 15.8201 15.8201 15.8296 15.8296 17.0607 17.0607 17.7759 17.7766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 2541 PWs) bands (ev): -77.3982 -77.3982 -43.0748 -43.0748 -41.3416 -41.3416 -41.3374 -41.3374 -34.7910 -34.7910 -13.7356 -13.7356 -13.2580 -13.2580 -13.1781 -13.1781 9.2144 9.2144 11.8854 11.8854 11.9050 11.9050 12.9638 12.9638 12.9954 12.9954 13.2718 13.2718 15.6725 15.6725 15.7260 15.7260 16.7441 16.7441 16.9190 16.9190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 2544 PWs) bands (ev): -77.3980 -77.3980 -43.0762 -43.0762 -41.3453 -41.3453 -41.3369 -41.3369 -34.7787 -34.7787 -13.7893 -13.7893 -13.3088 -13.3088 -13.1674 -13.1674 10.2588 10.2588 11.9457 11.9457 12.1701 12.1701 12.8726 12.8726 13.0049 13.0049 13.2007 13.2007 14.9349 14.9349 15.4965 15.4965 16.2579 16.2579 16.9195 16.9195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 2530 PWs) bands (ev): -77.3973 -77.3973 -43.0765 -43.0765 -41.3467 -41.3467 -41.3366 -41.3366 -34.7736 -34.7736 -13.8159 -13.8159 -13.3248 -13.3248 -13.1629 -13.1629 11.0737 11.0737 11.6031 11.6031 12.3178 12.3178 12.8154 12.8154 13.1436 13.1436 13.2328 13.2328 14.3046 14.3046 15.4130 15.4130 16.0137 16.0137 17.0694 17.0694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 2546 PWs) bands (ev): -77.3981 -77.3981 -43.0761 -43.0761 -41.3431 -41.3431 -41.3390 -41.3390 -34.7795 -34.7795 -13.7627 -13.7627 -13.2946 -13.2946 -13.2032 -13.2032 9.8610 9.8610 11.9503 11.9503 12.2488 12.2488 12.8213 12.8213 12.8572 12.8572 13.0645 13.0645 15.6569 15.6569 15.8242 15.8242 16.4305 16.4305 16.9986 16.9986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 2541 PWs) bands (ev): -77.3977 -77.3977 -43.0774 -43.0774 -41.3460 -41.3460 -41.3390 -41.3390 -34.7679 -34.7679 -13.8040 -13.8040 -13.3436 -13.3436 -13.1997 -13.1997 10.6792 10.6792 11.8811 11.8811 12.4889 12.4889 12.7112 12.7112 12.8970 12.8970 13.0498 13.0498 15.0050 15.0050 15.7785 15.7785 16.2366 16.2366 17.3607 17.3607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 2530 PWs) bands (ev): -77.3971 -77.3971 -43.0778 -43.0778 -41.3473 -41.3473 -41.3388 -41.3388 -34.7632 -34.7632 -13.8256 -13.8256 -13.3609 -13.3609 -13.1962 -13.1962 11.1750 11.1750 11.6838 11.6838 12.5165 12.5165 12.6784 12.6784 12.8771 12.8771 13.5787 13.5787 14.2225 14.2225 15.8248 15.8248 16.0474 16.0474 17.7901 17.7901 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 2536 PWs) bands (ev): -77.3972 -77.3972 -43.0785 -43.0785 -41.3478 -41.3478 -41.3399 -41.3399 -34.7571 -34.7571 -13.8311 -13.8311 -13.3907 -13.3907 -13.2055 -13.2055 10.9890 10.9890 11.6787 11.6787 12.5689 12.5689 12.6773 12.6773 13.1190 13.1190 13.3109 13.3109 15.1189 15.1189 15.3596 15.3596 16.5233 16.5233 17.8540 17.8540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 2534 PWs) bands (ev): -77.3971 -77.3971 -43.0790 -43.0790 -41.3487 -41.3487 -41.3401 -41.3401 -34.7526 -34.7526 -13.8466 -13.8466 -13.4090 -13.4090 -13.2043 -13.2043 11.0675 11.0675 11.5852 11.5852 12.5251 12.5251 12.5843 12.5843 13.2828 13.2828 14.1927 14.1927 14.3399 14.3399 15.3939 15.3939 16.5493 16.5493 18.0861 18.0861 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 2536 PWs) bands (ev): -77.3971 -77.3971 -43.0796 -43.0796 -41.3496 -41.3496 -41.3404 -41.3404 -34.7483 -34.7483 -13.8594 -13.8594 -13.4281 -13.4281 -13.2038 -13.2038 10.9932 10.9932 11.5284 11.5284 12.4510 12.4510 12.5041 12.5041 13.7951 13.7951 14.4078 14.4078 14.7805 14.7805 14.7958 14.7958 16.6212 16.6212 18.5695 18.5706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2542 PWs) bands (ev): -77.3977 -77.3977 -43.0773 -43.0773 -41.3428 -41.3428 -41.3422 -41.3422 -34.7683 -34.7683 -13.7841 -13.7841 -13.2860 -13.2860 -13.2763 -13.2763 10.4895 10.4895 12.2991 12.2991 12.3181 12.3181 12.6400 12.6400 12.7040 12.7040 12.7449 12.7449 15.7019 15.7019 15.7116 15.7116 17.0111 17.0111 17.0136 17.0136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 2534 PWs) bands (ev): -77.3972 -77.3972 -43.0785 -43.0785 -41.3458 -41.3458 -41.3419 -41.3419 -34.7570 -34.7570 -13.8181 -13.8181 -13.3444 -13.3444 -13.2677 -13.2677 11.2279 11.2279 12.1760 12.1760 12.3749 12.3749 12.5805 12.5805 12.6877 12.6877 12.9408 12.9408 15.0275 15.0275 15.4906 15.4906 16.7221 16.7221 17.6132 17.6132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2534 PWs) bands (ev): -77.3971 -77.3971 -43.0790 -43.0790 -41.3473 -41.3473 -41.3416 -41.3416 -34.7524 -34.7524 -13.8363 -13.8363 -13.3657 -13.3657 -13.2622 -13.2622 11.6007 11.6007 11.9366 11.9366 12.4083 12.4083 12.5289 12.5289 12.7348 12.7348 13.6183 13.6183 14.1632 14.1632 15.3808 15.3808 16.6571 16.6571 17.8539 17.8539 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 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 2524 PWs) bands (ev): -77.3965 -77.3965 -43.0796 -43.0796 -41.3471 -41.3471 -41.3432 -41.3432 -34.7461 -34.7461 -13.8428 -13.8428 -13.3778 -13.3778 -13.2904 -13.2904 11.6381 11.6381 12.0219 12.0219 12.4753 12.4753 12.5373 12.5373 12.9441 12.9441 13.0186 13.0186 14.8954 14.8954 14.9725 14.9725 17.1288 17.1288 17.9837 17.9837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 2520 PWs) bands (ev): -77.3962 -77.3962 -43.0800 -43.0800 -41.3481 -41.3481 -41.3432 -41.3432 -34.7415 -34.7415 -13.8568 -13.8568 -13.3974 -13.3974 -13.2897 -13.2897 11.6828 11.6828 11.9446 11.9446 12.4404 12.4404 12.5002 12.5002 13.0618 13.0618 13.8572 13.8572 14.0983 14.0983 14.8965 14.8965 17.1896 17.1896 18.3017 18.3017 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 0.7616 0.7616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2528 PWs) bands (ev): -77.3965 -77.3965 -43.0807 -43.0807 -41.3490 -41.3490 -41.3436 -41.3436 -34.7370 -34.7370 -13.8689 -13.8689 -13.4160 -13.4160 -13.2915 -13.2915 11.6280 11.6280 11.9069 11.9069 12.3939 12.3939 12.4435 12.4435 13.8037 13.8037 13.9981 13.9981 14.0249 14.0249 14.3623 14.3623 17.3010 17.3010 18.9591 18.9591 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 0.9998 0.9998 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 2515 PWs) bands (ev): -77.3958 -77.3958 -43.0807 -43.0807 -41.3466 -41.3466 -41.3463 -41.3463 -34.7350 -34.7350 -13.8635 -13.8635 -13.3658 -13.3658 -13.3635 -13.3635 12.1650 12.1650 12.4036 12.4036 12.4460 12.4460 12.4886 12.4886 12.8511 12.8511 12.8521 12.8521 14.5646 14.5646 14.5912 14.5912 18.0551 18.0551 18.0567 18.0567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 2520 PWs) bands (ev): -77.3960 -77.3960 -43.0813 -43.0813 -41.3479 -41.3479 -41.3462 -41.3462 -34.7304 -34.7304 -13.8753 -13.8753 -13.3916 -13.3916 -13.3592 -13.3592 12.1822 12.1822 12.2957 12.2957 12.4061 12.4061 12.6982 12.6982 12.7673 12.7673 13.5053 13.5053 13.9972 13.9972 14.4773 14.4773 18.0886 18.0886 18.5498 18.5498 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 2512 PWs) bands (ev): -77.3956 -77.3956 -43.0817 -43.0817 -41.3484 -41.3484 -41.3468 -41.3468 -34.7258 -34.7258 -13.8861 -13.8861 -13.4038 -13.4038 -13.3698 -13.3698 12.2489 12.2489 12.3517 12.3517 12.4140 12.4140 12.5304 12.5304 13.3944 13.3944 13.4261 13.4261 13.8146 13.8146 14.1529 14.1529 18.3395 18.3395 18.9887 18.9887 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 0.0547 0.0547 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2512 PWs) bands (ev): -77.3956 -77.3956 -43.0823 -43.0823 -41.3482 -41.3482 -41.3482 -41.3482 -34.7211 -34.7211 -13.8961 -13.8961 -13.3988 -13.3988 -13.3988 -13.3988 12.3633 12.3633 12.3633 12.3633 12.4321 12.4321 13.1425 13.1425 13.1938 13.1938 13.1938 13.1938 13.8181 13.8181 13.8181 13.8181 19.0010 19.0010 19.0010 19.0010 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.1141 ev ! total energy = -378.97624656 Ry Harris-Foulkes estimate = -378.97624656 Ry estimated scf accuracy < 3.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -196.87061880 Ry hartree contribution = 110.62529198 Ry xc contribution = -46.53033716 Ry ewald contribution = -246.20051754 Ry smearing contrib. (-TS) = -0.00006503 Ry convergence has been achieved in 23 iterations Writing output data file ScCo.save init_run : 0.52s CPU 0.71s WALL ( 1 calls) electrons : 34.60s CPU 37.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.41s CPU 0.50s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 29.56s CPU 32.41s WALL ( 23 calls) sum_band : 4.29s CPU 4.38s WALL ( 23 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 24 calls) v_h : 0.01s CPU 0.00s WALL ( 24 calls) v_xc : 0.04s CPU 0.05s WALL ( 24 calls) newd : 0.64s CPU 0.65s WALL ( 24 calls) mix_rho : 0.04s CPU 0.04s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 1645 calls) cegterg : 28.39s CPU 29.10s WALL ( 805 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.81s WALL ( 805 calls) addusdens : 0.24s CPU 0.23s WALL ( 23 calls) Called by *egterg: h_psi : 14.93s CPU 15.63s WALL ( 3307 calls) s_psi : 0.50s CPU 0.47s WALL ( 3307 calls) g_psi : 0.03s CPU 0.04s WALL ( 2467 calls) cdiaghg : 11.21s CPU 11.00s WALL ( 3272 calls) cegterg:over : 0.74s CPU 0.76s WALL ( 2467 calls) cegterg:upda : 0.48s CPU 0.56s WALL ( 2467 calls) cegterg:last : 0.21s CPU 0.26s WALL ( 805 calls) cdiaghg:chol : 0.63s CPU 0.58s WALL ( 3272 calls) cdiaghg:inve : 0.19s CPU 0.26s WALL ( 3272 calls) cdiaghg:para : 0.80s CPU 0.67s WALL ( 6544 calls) Called by h_psi: h_psi:vloc : 13.24s CPU 13.83s WALL ( 3307 calls) h_psi:vnl : 1.67s CPU 1.78s WALL ( 3307 calls) add_vuspsi : 0.92s CPU 0.96s WALL ( 3307 calls) General routines calbec : 1.00s CPU 1.09s WALL ( 4112 calls) fft : 0.12s CPU 0.11s WALL ( 728 calls) ffts : 0.01s CPU 0.02s WALL ( 188 calls) fftw : 15.05s CPU 15.56s WALL ( 354848 calls) interpolate : 0.04s CPU 0.05s WALL ( 188 calls) Parallel routines fft_scatter : 7.72s CPU 7.93s WALL ( 355764 calls) PWSCF : 37.04s CPU 44.11s WALL This run was terminated on: 17:19:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=