Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:36:14 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 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 20 20 6 420 420 68 Max 21 21 7 423 423 71 Sum 749 749 221 15203 15203 2517 bravais-lattice index = 14 lattice parameter (alat) = 5.3887 a.u. unit-cell volume = 156.4813 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.388743 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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 = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 10) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 12) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 14) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 15) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 16) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 17) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 18) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 20) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 21) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 22) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 23) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 24) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 25) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 27) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 29) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 30) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 31) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 32) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 33) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 34) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 35) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 10) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 12) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 14) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 15) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 16) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 17) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 18) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 20) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 21) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 22) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 23) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 24) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 25) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 27) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 29) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 30) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 31) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 32) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 33) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 34) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 35) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 Dense grid: 15203 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 110, 28) NL pseudopotentials 0.06 Mb ( 55, 68) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 423) G-vector shells 0.00 Mb ( 121) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 110, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 19.99745, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 15.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 2.9 secs total energy = -285.93315971 Ry Harris-Foulkes estimate = -286.27143449 Ry estimated scf accuracy < 0.43425461 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 2.9 total cpu time spent up to now is 4.0 secs total energy = -285.71494814 Ry Harris-Foulkes estimate = -286.69835886 Ry estimated scf accuracy < 3.39609660 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 2.1 total cpu time spent up to now is 4.8 secs total energy = -286.15909608 Ry Harris-Foulkes estimate = -286.16271834 Ry estimated scf accuracy < 0.01377565 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 2.2 total cpu time spent up to now is 5.7 secs total energy = -286.16114598 Ry Harris-Foulkes estimate = -286.16119615 Ry estimated scf accuracy < 0.00011019 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 3.3 total cpu time spent up to now is 6.8 secs total energy = -286.16118548 Ry Harris-Foulkes estimate = -286.16119150 Ry estimated scf accuracy < 0.00001064 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-08, avg # of iterations = 1.4 total cpu time spent up to now is 7.5 secs total energy = -286.16118617 Ry Harris-Foulkes estimate = -286.16118653 Ry estimated scf accuracy < 0.00000062 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 2.3 total cpu time spent up to now is 8.5 secs total energy = -286.16118632 Ry Harris-Foulkes estimate = -286.16118633 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 1.4 total cpu time spent up to now is 9.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -77.0881 -77.0881 -42.7584 -42.7584 -41.0236 -41.0236 -41.0236 -41.0236 3.7369 3.7369 11.6525 11.6525 11.6525 11.6525 13.8233 13.8233 13.8233 13.8233 13.9326 13.9326 20.6748 20.6748 20.8009 20.8009 20.8009 20.8009 23.5151 23.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1111 ( 1895 PWs) bands (ev): -77.0897 -77.0897 -42.7605 -42.7605 -41.0279 -41.0279 -41.0236 -41.0236 3.9704 3.9704 11.6277 11.6277 11.7135 11.7135 13.6944 13.6944 13.7454 13.7454 13.8892 13.8892 18.9942 18.9942 21.0429 21.0429 21.1265 21.1265 23.4725 23.4725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2222 ( 1899 PWs) bands (ev): -77.0886 -77.0886 -42.7643 -42.7643 -41.0376 -41.0376 -41.0223 -41.0223 4.6614 4.6614 11.3962 11.3962 11.8818 11.8818 13.4059 13.4059 13.4712 13.4712 13.9085 13.9085 16.7483 16.7483 21.9373 21.9373 22.0216 22.0216 23.3619 23.3619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 1916 PWs) bands (ev): -77.0883 -77.0883 -42.7690 -42.7690 -41.0489 -41.0489 -41.0211 -41.0211 5.7757 5.7757 10.5083 10.5083 12.0817 12.0817 13.1116 13.1116 13.1801 13.1801 13.9455 13.9455 15.3719 15.3719 23.2111 23.2111 23.2517 23.2517 23.3353 23.3353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4444 ( 1896 PWs) bands (ev): -77.0863 -77.0863 -42.7715 -42.7715 -41.0556 -41.0556 -41.0201 -41.0201 7.2452 7.2452 8.9467 8.9467 12.2222 12.2222 12.9410 12.9410 13.0107 13.0107 13.9697 13.9697 14.9365 14.9365 23.0976 23.0976 24.8402 24.8402 24.9242 24.9242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.1111 ( 1887 PWs) bands (ev): -77.0887 -77.0887 -42.7618 -42.7618 -41.0294 -41.0294 -41.0252 -41.0252 4.2023 4.2023 11.6716 11.6716 11.7270 11.7270 13.5747 13.5747 13.7064 13.7064 13.8025 13.8025 18.9507 18.9507 19.6111 19.6111 21.4046 21.4046 24.2654 24.2654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.2222 ( 1898 PWs) bands (ev): -77.0882 -77.0882 -42.7658 -42.7658 -41.0385 -41.0385 -41.0248 -41.0248 4.8864 4.8864 11.4866 11.4866 11.8830 11.8830 13.2695 13.2695 13.4605 13.4605 13.7978 13.7978 16.9271 16.9271 20.0787 20.0787 22.2851 22.2851 24.4222 24.4222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.3333 ( 1898 PWs) bands (ev): -77.0868 -77.0868 -42.7701 -42.7701 -41.0493 -41.0493 -41.0235 -41.0235 5.9878 5.9878 10.6314 10.6314 12.1029 12.1029 13.0240 13.0240 13.1795 13.1795 13.8387 13.8387 15.4691 15.4691 21.0561 21.0561 23.5837 23.5837 24.3241 24.3241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.4444 ( 1883 PWs) bands (ev): -77.0850 -77.0850 -42.7727 -42.7727 -41.0561 -41.0561 -41.0224 -41.0224 7.4321 7.4321 9.1165 9.1165 12.2726 12.2726 12.8856 12.8856 13.0117 13.0117 13.8690 13.8690 14.9416 14.9416 22.0515 22.0515 23.9318 23.9318 25.1825 25.1825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2222 ( 1891 PWs) bands (ev): -77.0867 -77.0867 -42.7693 -42.7693 -41.0434 -41.0434 -41.0280 -41.0280 5.5486 5.5486 11.6903 11.6903 11.7541 11.7541 12.9708 12.9708 13.4521 13.4521 13.5837 13.5837 16.8797 16.8797 18.4214 18.4214 23.1287 23.1287 24.5857 24.5857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.3333 ( 1893 PWs) bands (ev): -77.0854 -77.0854 -42.7735 -42.7735 -41.0523 -41.0523 -41.0284 -41.0284 6.6054 6.6054 10.9420 10.9420 12.0535 12.0535 12.8282 12.8282 13.2284 13.2284 13.5850 13.5850 15.6297 15.6297 18.9377 18.9377 23.4364 23.4364 24.3730 24.3730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.4444 ( 1892 PWs) bands (ev): -77.0844 -77.0844 -42.7762 -42.7762 -41.0588 -41.0588 -41.0279 -41.0279 7.9514 7.9514 9.6114 9.6114 12.3584 12.3584 12.7086 12.7086 13.0665 13.0665 13.6165 13.6165 14.9253 14.9253 20.1174 20.1174 21.7393 21.7393 25.9144 25.9144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 1875 PWs) bands (ev): -77.0830 -77.0830 -42.7772 -42.7772 -41.0584 -41.0584 -41.0310 -41.0310 7.5624 7.5624 11.0692 11.0692 11.9117 11.9117 12.7593 12.7593 13.2597 13.2597 13.3551 13.3551 15.3863 15.3863 17.9440 17.9440 21.5104 21.5104 25.4855 25.4855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4444 ( 1893 PWs) bands (ev): -77.0832 -77.0832 -42.7802 -42.7802 -41.0639 -41.0639 -41.0318 -41.0318 8.6586 8.6586 10.3732 10.3732 12.2351 12.2351 12.6294 12.6294 13.1335 13.1335 13.3551 13.3551 14.8131 14.8131 18.4277 18.4277 19.7589 19.7589 26.6889 26.6889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.4444 ( 1912 PWs) bands (ev): -77.0834 -77.0834 -42.7831 -42.7831 -41.0686 -41.0686 -41.0333 -41.0333 9.2382 9.2382 11.1503 11.1503 12.0856 12.0856 12.4542 12.4542 13.1528 13.1528 13.2149 13.2149 14.5497 14.5497 17.5871 17.5871 18.5335 18.5335 27.2396 27.2396 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.1111 ( 1893 PWs) bands (ev): -77.0886 -77.0886 -42.7634 -42.7634 -41.0292 -41.0292 -41.0289 -41.0289 4.4318 4.4318 11.7293 11.7293 11.7383 11.7383 13.5264 13.5264 13.6117 13.6117 13.6813 13.6813 19.1991 19.1991 19.2367 19.2367 20.3024 20.3024 26.0456 26.0625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2222 ( 1896 PWs) bands (ev): -77.0876 -77.0876 -42.7671 -42.7671 -41.0388 -41.0388 -41.0277 -41.0277 5.1090 5.1090 11.5698 11.5698 11.9022 11.9022 13.2549 13.2549 13.3372 13.3372 13.6692 13.6692 17.1300 17.1300 19.9175 19.9175 20.8530 20.8530 25.9483 25.9483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.3333 ( 1893 PWs) bands (ev): -77.0861 -77.0861 -42.7714 -42.7714 -41.0496 -41.0496 -41.0263 -41.0263 6.1970 6.1970 10.7512 10.7512 12.1226 12.1226 12.9505 12.9505 13.1741 13.1741 13.7168 13.7168 15.5924 15.5924 20.8660 20.8660 21.9794 21.9794 25.3040 25.3040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.4444 ( 1890 PWs) bands (ev): -77.0850 -77.0850 -42.7741 -42.7741 -41.0565 -41.0565 -41.0253 -41.0253 7.6136 7.6136 9.2860 9.2860 12.3210 12.3210 12.7004 12.7004 13.1640 13.1640 13.7500 13.7500 14.9598 14.9598 21.8158 21.8158 23.4679 23.4679 24.2460 24.2460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2222 ( 1897 PWs) bands (ev): -77.0866 -77.0866 -42.7708 -42.7708 -41.0429 -41.0429 -41.0319 -41.0319 5.7634 5.7634 11.7655 11.7655 11.8004 11.8004 12.9983 12.9983 13.3054 13.3054 13.4334 13.4334 17.1753 17.1753 18.4932 18.4932 21.2117 21.2117 25.9026 25.9026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.3333 ( 1899 PWs) bands (ev): -77.0853 -77.0853 -42.7750 -42.7750 -41.0521 -41.0521 -41.0320 -41.0320 6.8046 6.8046 11.0556 11.0556 12.0459 12.0459 12.8116 12.8116 13.2119 13.2119 13.4532 13.4532 15.8346 15.8346 19.0682 19.0682 22.1788 22.1788 24.0297 24.0297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.4444 ( 1894 PWs) bands (ev): -77.0841 -77.0841 -42.7776 -42.7776 -41.0587 -41.0587 -41.0313 -41.0313 8.1168 8.1168 9.7767 9.7767 12.2821 12.2821 12.5865 12.5865 13.3322 13.3322 13.4965 13.4965 14.9898 14.9898 20.2719 20.2719 21.9414 21.9414 23.6770 23.6770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3333 ( 1888 PWs) bands (ev): -77.0833 -77.0833 -42.7788 -42.7788 -41.0580 -41.0580 -41.0349 -41.0349 7.7416 7.7416 11.1980 11.1980 11.8111 11.8111 12.7512 12.7512 13.2544 13.2544 13.3553 13.3553 15.6621 15.6621 18.0077 18.0077 21.7076 21.7076 23.2772 23.2772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.4444 ( 1890 PWs) bands (ev): -77.0826 -77.0826 -42.7815 -42.7815 -41.0634 -41.0634 -41.0354 -41.0354 8.8013 8.8013 10.5146 10.5146 11.9852 11.9852 12.5954 12.5954 13.3478 13.3478 13.5052 13.5052 14.9385 14.9385 18.5370 18.5370 19.9109 19.9109 24.3806 24.3806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.4444 ( 1895 PWs) bands (ev): -77.0819 -77.0819 -42.7841 -42.7841 -41.0679 -41.0679 -41.0367 -41.0367 9.3670 9.3670 11.2395 11.2395 11.7688 11.7688 12.3008 12.3008 13.5589 13.5589 13.6244 13.6244 14.6428 14.6428 17.6305 17.6305 18.5916 18.5916 25.3281 25.3281 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 0.8334 0.8334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2222 ( 1893 PWs) bands (ev): -77.0853 -77.0853 -42.7743 -42.7743 -41.0418 -41.0418 -41.0411 -41.0411 6.3919 6.3919 11.8342 11.8342 11.8885 11.8885 12.9705 12.9705 13.1385 13.1385 13.1438 13.1438 17.9350 17.9350 17.9472 17.9472 19.8507 19.8507 26.6017 26.6026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.3333 ( 1884 PWs) bands (ev): -77.0833 -77.0833 -42.7781 -42.7781 -41.0520 -41.0520 -41.0397 -41.0397 7.3793 7.3793 11.3156 11.3156 11.9235 11.9235 12.8620 12.8620 13.1158 13.1158 13.3050 13.3050 16.3093 16.3093 19.0297 19.0297 20.3908 20.3908 24.2192 24.2192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.4444 ( 1894 PWs) bands (ev): -77.0830 -77.0830 -42.7810 -42.7810 -41.0591 -41.0591 -41.0388 -41.0388 8.5730 8.5730 10.2302 10.2302 11.9335 11.9335 12.7686 12.7686 13.2199 13.2199 13.7228 13.7228 15.1441 15.1441 20.3827 20.3827 21.5202 21.5202 22.1968 22.1968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.3333 ( 1888 PWs) bands (ev): -77.0823 -77.0823 -42.7822 -42.7822 -41.0566 -41.0566 -41.0443 -41.0443 8.2494 8.2494 11.4289 11.4289 11.5844 11.5844 12.8312 12.8312 13.2959 13.2959 13.3870 13.3870 16.4012 16.4012 18.1081 18.1081 20.7615 20.7615 22.2920 22.2920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.4444 ( 1886 PWs) bands (ev): -77.0813 -77.0813 -42.7848 -42.7848 -41.0622 -41.0622 -41.0445 -41.0445 9.1921 9.1921 10.8091 10.8091 11.5689 11.5689 12.7855 12.7855 13.3967 13.3967 14.0325 14.0325 15.3118 15.3118 18.8200 18.8200 20.3078 20.3078 21.8534 21.8534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.4444 ( 1882 PWs) bands (ev): -77.0802 -77.0802 -42.7873 -42.7873 -41.0663 -41.0663 -41.0460 -41.0460 9.7164 9.7164 11.1805 11.1805 11.3110 11.3110 12.6251 12.6251 14.0719 14.0719 14.3237 14.3237 15.1379 15.1379 17.7320 17.7320 18.7672 18.7672 22.8516 22.8516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 1878 PWs) bands (ev): -77.0805 -77.0805 -42.7860 -42.7860 -41.0550 -41.0550 -41.0547 -41.0547 8.9852 8.9852 11.3252 11.3252 11.3760 11.3760 13.3165 13.3165 13.4512 13.4512 13.4550 13.4550 17.4748 17.4748 17.4925 17.4925 19.5258 19.5258 22.8873 22.8873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4444 ( 1874 PWs) bands (ev): -77.0795 -77.0795 -42.7885 -42.7885 -41.0618 -41.0618 -41.0537 -41.0537 9.7168 9.7168 10.9608 10.9608 11.2171 11.2171 13.4211 13.4211 13.5102 13.5102 14.4707 14.4707 15.8987 15.8987 18.8070 18.8070 19.8140 19.8140 20.9014 20.9014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.4444 ( 1887 PWs) bands (ev): -77.0795 -77.0795 -42.7913 -42.7913 -41.0648 -41.0648 -41.0568 -41.0568 10.1680 10.1680 10.9384 10.9384 10.9755 10.9755 13.5144 13.5144 14.2375 14.2375 15.1167 15.1167 16.1685 16.1685 17.7880 17.7880 18.9892 18.9892 20.9246 20.9246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.4444 ( 1880 PWs) bands (ev): -77.0786 -77.0786 -42.7939 -42.7939 -41.0637 -41.0637 -41.0637 -41.0637 10.5237 10.5237 10.7644 10.7644 10.7978 10.7978 14.2769 14.2769 14.2929 14.2929 16.0986 16.0986 17.2704 17.2704 17.3338 17.3338 18.8382 18.8382 20.4730 20.4730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.6647 ev ! total energy = -286.16118632 Ry Harris-Foulkes estimate = -286.16118632 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -185.48084416 Ry hartree contribution = 103.19439751 Ry xc contribution = -31.79150213 Ry ewald contribution = -172.08320780 Ry smearing contrib. (-TS) = -0.00002974 Ry convergence has been achieved in 8 iterations Writing output data file AlCo.save init_run : 0.33s CPU 0.36s WALL ( 1 calls) electrons : 7.34s CPU 7.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.24s CPU 0.26s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.24s CPU 6.46s WALL ( 8 calls) sum_band : 0.91s CPU 0.96s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.01s WALL ( 9 calls) newd : 0.20s CPU 0.21s WALL ( 9 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 595 calls) cegterg : 5.95s CPU 6.07s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.28s WALL ( 280 calls) addusdens : 0.04s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 3.27s CPU 3.35s WALL ( 997 calls) s_psi : 0.12s CPU 0.12s WALL ( 997 calls) g_psi : 0.01s CPU 0.01s WALL ( 682 calls) cdiaghg : 2.25s CPU 2.31s WALL ( 962 calls) cegterg:over : 0.17s CPU 0.17s WALL ( 682 calls) cegterg:upda : 0.13s CPU 0.13s WALL ( 682 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 280 calls) cdiaghg:chol : 0.10s CPU 0.13s WALL ( 962 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 962 calls) cdiaghg:para : 0.14s CPU 0.16s WALL ( 1924 calls) Called by h_psi: h_psi:vloc : 2.80s CPU 2.90s WALL ( 997 calls) h_psi:vnl : 0.47s CPU 0.44s WALL ( 997 calls) add_vuspsi : 0.26s CPU 0.26s WALL ( 997 calls) General routines calbec : 0.24s CPU 0.24s WALL ( 1277 calls) fft : 0.01s CPU 0.01s WALL ( 167 calls) fftw : 3.14s CPU 3.25s WALL ( 99440 calls) Parallel routines fft_scatter : 1.92s CPU 2.07s WALL ( 99607 calls) PWSCF : 9.26s CPU 11.04s WALL This run was terminated on: 18:36:25 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=