Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 7: 8 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 33 33 9 893 893 135 Max 35 35 10 898 898 140 Sum 1225 1225 349 32231 32231 4945 bravais-lattice index = 14 lattice parameter (alat) = 6.9353 a.u. unit-cell volume = 333.5759 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 6.935294 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Co 17.00 58.93320 Co( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 32231 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 232, 76) NL pseudopotentials 0.24 Mb ( 116, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 894) G-vector shells 0.00 Mb ( 235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 232, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 63.99830, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 23.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 6.2 secs total energy = -983.04543150 Ry Harris-Foulkes estimate = -984.16350567 Ry estimated scf accuracy < 1.42155116 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.2 total cpu time spent up to now is 9.9 secs total energy = -982.15185161 Ry Harris-Foulkes estimate = -985.36844990 Ry estimated scf accuracy < 11.51083156 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.1 total cpu time spent up to now is 13.3 secs total energy = -983.57589850 Ry Harris-Foulkes estimate = -983.90026220 Ry estimated scf accuracy < 1.28847630 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 1.9 total cpu time spent up to now is 15.7 secs total energy = -983.75686362 Ry Harris-Foulkes estimate = -983.77150688 Ry estimated scf accuracy < 0.04834488 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-05, avg # of iterations = 2.4 total cpu time spent up to now is 18.5 secs total energy = -983.76325633 Ry Harris-Foulkes estimate = -983.76380777 Ry estimated scf accuracy < 0.00215368 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 2.9 total cpu time spent up to now is 21.3 secs total energy = -983.76358322 Ry Harris-Foulkes estimate = -983.76360349 Ry estimated scf accuracy < 0.00005439 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-08, avg # of iterations = 2.2 total cpu time spent up to now is 24.0 secs total energy = -983.76359074 Ry Harris-Foulkes estimate = -983.76359817 Ry estimated scf accuracy < 0.00003778 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 26.1 secs total energy = -983.76359233 Ry Harris-Foulkes estimate = -983.76359306 Ry estimated scf accuracy < 0.00000261 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 2.7 total cpu time spent up to now is 29.0 secs total energy = -983.76359283 Ry Harris-Foulkes estimate = -983.76359286 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 31.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3959 PWs) bands (ev): -72.3002 -72.3002 -72.2642 -72.2642 -72.2642 -72.2642 -48.1907 -48.1907 -37.9828 -37.9828 -37.9828 -37.9828 -37.8895 -37.8895 -36.2717 -36.2717 -36.2717 -36.2717 -36.2634 -36.2634 -36.2303 -36.2303 -36.1173 -36.1173 -36.1173 -36.1173 -21.0739 -21.0739 -12.3708 -12.3708 -12.3708 -12.3708 11.0255 11.0255 14.5058 14.5058 14.5058 14.5058 15.6828 15.6828 15.6828 15.6828 15.7097 15.7097 15.7147 15.7147 17.9480 17.9480 17.9480 17.9480 18.0774 18.0774 19.2465 19.2465 19.2465 19.2465 19.6595 19.6595 19.9061 19.9061 19.9681 19.9681 19.9681 19.9681 22.0363 22.0363 22.0363 22.0363 22.1547 22.1547 22.7851 22.7851 22.7851 22.7851 23.7002 23.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1429 ( 3996 PWs) bands (ev): -72.2997 -72.2997 -72.2668 -72.2668 -72.2651 -72.2651 -48.1907 -48.1907 -37.9830 -37.9830 -37.9789 -37.9789 -37.8936 -37.8936 -36.2710 -36.2710 -36.2690 -36.2690 -36.2576 -36.2576 -36.2316 -36.2316 -36.1248 -36.1248 -36.1197 -36.1197 -21.0771 -21.0771 -12.3859 -12.3859 -12.3718 -12.3718 11.3134 11.3134 14.6718 14.6718 14.6718 14.6718 15.7921 15.7921 15.8021 15.8021 15.8113 15.8113 15.8412 15.8412 17.8554 17.8554 18.0247 18.0247 18.1292 18.1292 19.1378 19.1378 19.2614 19.2614 19.4986 19.4986 19.5478 19.5478 19.5687 19.5687 19.9470 19.9470 20.9966 20.9966 21.7553 21.7553 21.8526 21.8526 22.1222 22.1222 22.8008 22.8008 23.7596 23.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1928 0.1928 0.0064 0.0064 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 4012 PWs) bands (ev): -72.2966 -72.2966 -72.2719 -72.2719 -72.2642 -72.2642 -48.1906 -48.1906 -37.9825 -37.9825 -37.9677 -37.9677 -37.9045 -37.9045 -36.2707 -36.2707 -36.2610 -36.2610 -36.2386 -36.2386 -36.2350 -36.2350 -36.1452 -36.1452 -36.1253 -36.1253 -21.0842 -21.0842 -12.4195 -12.4195 -12.3741 -12.3741 12.1179 12.1179 14.9420 14.9420 15.1071 15.1071 16.0691 16.0691 16.0898 16.0898 16.1918 16.1918 16.2300 16.2300 17.5272 17.5272 18.2026 18.2026 18.3193 18.3193 18.6465 18.6465 18.7203 18.7203 18.8397 18.8397 19.1885 19.1885 19.3598 19.3598 19.4926 19.4926 19.9482 19.9482 20.9578 20.9578 21.1618 21.1618 21.5528 21.5528 22.5507 22.5507 23.6813 23.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2716 0.2716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 4044 PWs) bands (ev): -72.2917 -72.2917 -72.2775 -72.2775 -72.2661 -72.2661 -48.1905 -48.1905 -37.9829 -37.9829 -37.9545 -37.9545 -37.9173 -37.9173 -36.2710 -36.2710 -36.2512 -36.2512 -36.2416 -36.2416 -36.2111 -36.2111 -36.1734 -36.1734 -36.1298 -36.1298 -21.0899 -21.0899 -12.4462 -12.4462 -12.3760 -12.3760 13.2006 13.2006 14.6583 14.6583 15.5560 15.5560 16.4272 16.4272 16.5237 16.5237 16.7967 16.7967 16.8529 16.8529 17.0602 17.0602 17.6149 17.6149 17.6981 17.6981 18.3184 18.3184 18.6330 18.6330 18.6800 18.6800 18.7468 18.7468 18.8133 18.8133 19.3912 19.3912 19.9444 19.9444 20.3389 20.3389 20.5081 20.5081 21.2716 21.2716 22.1790 22.1790 23.6152 23.6152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 4018 PWs) bands (ev): -72.2991 -72.2991 -72.2681 -72.2681 -72.2660 -72.2660 -48.1906 -48.1906 -37.9808 -37.9808 -37.9772 -37.9772 -37.8977 -37.8977 -36.2708 -36.2708 -36.2667 -36.2667 -36.2527 -36.2527 -36.2312 -36.2312 -36.1322 -36.1322 -36.1216 -36.1216 -21.0799 -21.0799 -12.3934 -12.3934 -12.3791 -12.3791 11.5941 11.5941 14.8252 14.8252 14.8525 14.8525 15.8798 15.8798 15.8895 15.8895 15.9350 15.9350 15.9715 15.9715 17.7943 17.7943 18.0627 18.0627 18.1754 18.1754 19.0635 19.0635 19.1351 19.1351 19.2087 19.2087 19.2718 19.2718 19.4886 19.4886 19.8263 19.8263 20.4718 20.4718 21.3475 21.3475 21.6445 21.6445 21.9304 21.9304 23.1668 23.1668 23.4069 23.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3337 0.3337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 4021 PWs) bands (ev): -72.2950 -72.2950 -72.2721 -72.2721 -72.2663 -72.2663 -48.1904 -48.1904 -37.9799 -37.9799 -37.9673 -37.9673 -37.9080 -37.9080 -36.2703 -36.2703 -36.2623 -36.2623 -36.2402 -36.2402 -36.2267 -36.2267 -36.1503 -36.1503 -36.1268 -36.1268 -21.0863 -21.0863 -12.4223 -12.4223 -12.3831 -12.3831 12.3801 12.3801 15.1204 15.1204 15.2758 15.2758 16.1353 16.1353 16.1736 16.1736 16.2748 16.2748 16.3290 16.3290 17.5190 17.5190 18.1617 18.1617 18.3021 18.3021 18.3667 18.3667 18.5560 18.5560 18.7616 18.7616 19.0514 19.0514 19.2259 19.2259 19.4552 19.4552 19.7479 19.7479 20.9673 20.9673 21.2328 21.2328 21.4032 21.4032 22.9198 22.9198 23.0305 23.0305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8536 0.8536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 4040 PWs) bands (ev): -72.2902 -72.2902 -72.2774 -72.2774 -72.2671 -72.2671 -48.1903 -48.1903 -37.9800 -37.9800 -37.9547 -37.9547 -37.9205 -37.9205 -36.2704 -36.2704 -36.2585 -36.2585 -36.2351 -36.2351 -36.2081 -36.2081 -36.1743 -36.1743 -36.1318 -36.1318 -21.0915 -21.0915 -12.4470 -12.4470 -12.3846 -12.3846 13.4546 13.4546 14.8204 14.8204 15.7452 15.7452 16.5244 16.5244 16.5928 16.5928 16.7527 16.7527 16.8780 16.8780 17.0917 17.0917 17.4616 17.4616 17.6466 17.6466 18.1391 18.1391 18.3085 18.3085 18.6477 18.6477 18.8223 18.8223 18.9841 18.9841 19.2310 19.2310 19.6642 19.6642 20.6073 20.6073 20.7350 20.7350 21.1906 21.1906 22.3531 22.3531 22.9717 22.9717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 4042 PWs) bands (ev): -72.2913 -72.2913 -72.2743 -72.2743 -72.2691 -72.2691 -48.1900 -48.1900 -37.9742 -37.9742 -37.9644 -37.9644 -37.9176 -37.9176 -36.2733 -36.2733 -36.2596 -36.2596 -36.2380 -36.2380 -36.2130 -36.2130 -36.1630 -36.1630 -36.1314 -36.1314 -21.0912 -21.0912 -12.4355 -12.4355 -12.3961 -12.3961 13.1095 13.1095 15.4972 15.4972 15.6957 15.6957 16.3123 16.3123 16.4187 16.4187 16.4898 16.4898 16.5952 16.5952 17.4166 17.4166 17.7362 17.7362 17.9850 17.9850 18.1256 18.1256 18.2427 18.2427 18.4496 18.4496 18.8183 18.8183 19.0086 19.0086 19.4298 19.4298 19.4813 19.4813 20.9271 20.9271 21.0921 21.0921 21.3876 21.3876 22.0498 22.0498 23.2519 23.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9740 0.9740 0.4606 0.4606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 4037 PWs) bands (ev): -72.2870 -72.2870 -72.2770 -72.2770 -72.2701 -72.2701 -48.1897 -48.1897 -37.9719 -37.9719 -37.9549 -37.9549 -37.9296 -37.9296 -36.2760 -36.2760 -36.2568 -36.2568 -36.2325 -36.2325 -36.1997 -36.1997 -36.1775 -36.1775 -36.1362 -36.1362 -21.0951 -21.0951 -12.4523 -12.4523 -12.4001 -12.4001 14.1285 14.1285 15.2402 15.2402 16.1814 16.1814 16.6106 16.6106 16.7298 16.7298 16.7815 16.7815 16.9812 16.9812 17.1465 17.1465 17.1793 17.1793 17.5699 17.5699 17.7415 17.7415 18.0373 18.0373 18.6583 18.6583 18.7478 18.7478 18.7956 18.7956 19.1133 19.1133 19.3007 19.3007 20.9138 20.9138 20.9927 20.9927 21.1589 21.1589 21.8924 21.8924 22.6134 22.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 4028 PWs) bands (ev): -72.2815 -72.2815 -72.2774 -72.2774 -72.2744 -72.2744 -48.1892 -48.1892 -37.9619 -37.9619 -37.9541 -37.9541 -37.9413 -37.9413 -36.2815 -36.2815 -36.2503 -36.2503 -36.2338 -36.2338 -36.1930 -36.1930 -36.1812 -36.1812 -36.1393 -36.1393 -21.0980 -21.0980 -12.4616 -12.4616 -12.4073 -12.4073 14.9660 14.9660 15.5517 15.5517 16.1692 16.1692 16.5378 16.5378 16.9867 16.9867 17.0235 17.0235 17.0775 17.0775 17.1965 17.1965 17.2735 17.2735 17.4502 17.4502 17.5267 17.5267 17.8169 17.8169 18.4998 18.4998 18.6077 18.6077 18.7429 18.7429 18.7764 18.7764 19.0645 19.0645 21.0391 21.0391 21.1589 21.1589 21.2138 21.2138 21.3510 21.3510 22.3886 22.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 4016 PWs) bands (ev): -72.2976 -72.2976 -72.2677 -72.2677 -72.2677 -72.2677 -48.1905 -48.1905 -37.9776 -37.9776 -37.9767 -37.9767 -37.9013 -37.9013 -36.2740 -36.2740 -36.2609 -36.2609 -36.2500 -36.2500 -36.2291 -36.2291 -36.1390 -36.1390 -36.1225 -36.1225 -21.0825 -21.0825 -12.3970 -12.3970 -12.3888 -12.3888 11.8652 11.8652 14.9879 14.9879 15.0116 15.0116 15.9538 15.9538 15.9962 15.9962 15.9989 15.9989 16.1324 16.1324 17.7507 17.7507 18.0889 18.0889 18.2111 18.2111 18.8469 18.8469 18.9215 18.9215 19.1376 19.1376 19.1563 19.1563 19.2761 19.2761 19.8380 19.8380 20.0218 20.0218 21.3241 21.3241 21.3842 21.3842 22.0013 22.0013 22.1407 22.1407 24.6587 24.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 4031 PWs) bands (ev): -72.2941 -72.2941 -72.2720 -72.2720 -72.2679 -72.2679 -48.1902 -48.1902 -37.9773 -37.9773 -37.9671 -37.9671 -37.9115 -37.9115 -36.2761 -36.2761 -36.2566 -36.2566 -36.2407 -36.2407 -36.2216 -36.2216 -36.1549 -36.1549 -36.1273 -36.1273 -21.0882 -21.0882 -12.4236 -12.4236 -12.3922 -12.3922 12.6236 12.6236 15.2766 15.2766 15.4104 15.4104 16.1780 16.1780 16.2566 16.2566 16.2907 16.2907 16.4919 16.4919 17.5270 17.5270 18.1202 18.1202 18.2223 18.2223 18.2666 18.2666 18.3638 18.3638 18.7056 18.7056 19.0393 19.0393 19.1449 19.1449 19.1870 19.1870 19.7545 19.7545 20.9628 20.9628 21.1606 21.1606 21.3576 21.3576 22.2382 22.2382 23.6158 23.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 4023 PWs) bands (ev): -72.2889 -72.2889 -72.2767 -72.2767 -72.2675 -72.2675 -48.1900 -48.1900 -37.9773 -37.9773 -37.9547 -37.9547 -37.9235 -37.9235 -36.2768 -36.2768 -36.2551 -36.2551 -36.2325 -36.2325 -36.2079 -36.2079 -36.1730 -36.1730 -36.1325 -36.1325 -21.0928 -21.0928 -12.4468 -12.4468 -12.3928 -12.3928 13.6724 13.6724 14.9420 14.9420 15.9143 15.9143 16.5488 16.5488 16.5901 16.5901 16.6660 16.6660 16.8835 16.8835 17.1580 17.1580 17.5642 17.5642 17.6341 17.6341 18.0406 18.0406 18.2243 18.2243 18.5231 18.5231 18.7684 18.7684 18.9826 18.9826 19.1089 19.1089 19.6794 19.6794 20.6841 20.6841 20.8901 20.8901 21.1449 21.1449 22.2549 22.2549 22.7620 22.7620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 4034 PWs) bands (ev): -72.2904 -72.2904 -72.2738 -72.2738 -72.2697 -72.2697 -48.1897 -48.1897 -37.9718 -37.9718 -37.9645 -37.9645 -37.9206 -37.9206 -36.2828 -36.2828 -36.2504 -36.2504 -36.2386 -36.2386 -36.2120 -36.2120 -36.1640 -36.1640 -36.1302 -36.1302 -21.0924 -21.0924 -12.4340 -12.4340 -12.4050 -12.4050 13.2982 13.2982 15.5909 15.5909 15.6643 15.6643 16.2751 16.2751 16.4483 16.4483 16.5364 16.5364 16.8128 16.8128 17.4889 17.4889 17.7784 17.7784 17.9481 17.9481 18.1253 18.1253 18.2499 18.2499 18.3697 18.3697 18.7553 18.7553 18.8836 18.8836 19.1826 19.1826 19.6575 19.6575 20.8566 20.8566 21.0082 21.0082 21.3821 21.3821 21.6500 21.6500 23.9485 23.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 4027 PWs) bands (ev): -72.2857 -72.2857 -72.2769 -72.2769 -72.2705 -72.2705 -48.1893 -48.1893 -37.9703 -37.9703 -37.9553 -37.9553 -37.9319 -37.9319 -36.2865 -36.2865 -36.2491 -36.2491 -36.2316 -36.2316 -36.2077 -36.2077 -36.1690 -36.1690 -36.1346 -36.1346 -21.0957 -21.0957 -12.4498 -12.4498 -12.4076 -12.4076 14.2365 14.2365 15.2287 15.2287 16.0137 16.0137 16.4192 16.4192 16.5951 16.5951 16.9321 16.9321 17.0790 17.0790 17.3288 17.3288 17.5743 17.5743 17.7610 17.7610 17.8081 17.8081 18.0533 18.0533 18.4448 18.4448 18.5423 18.5423 18.7664 18.7664 19.0302 19.0302 19.5071 19.5071 20.8616 20.8616 21.0167 21.0167 21.1965 21.1965 21.6339 21.6339 22.9589 22.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 4029 PWs) bands (ev): -72.2817 -72.2817 -72.2774 -72.2774 -72.2741 -72.2741 -48.1888 -48.1888 -37.9615 -37.9615 -37.9547 -37.9547 -37.9429 -37.9429 -36.2925 -36.2925 -36.2431 -36.2431 -36.2338 -36.2338 -36.2086 -36.2086 -36.1638 -36.1638 -36.1372 -36.1372 -21.0981 -21.0981 -12.4577 -12.4577 -12.4140 -12.4140 14.9096 14.9096 15.4248 15.4248 15.7473 15.7473 16.0853 16.0853 17.0893 17.0893 17.2898 17.2898 17.3520 17.3520 17.5050 17.5050 17.6271 17.6271 17.6901 17.6901 17.8239 17.8239 17.8868 17.8868 18.2815 18.2815 18.4443 18.4443 18.6411 18.6411 18.6848 18.6848 19.2874 19.2874 21.0109 21.0109 21.1955 21.1955 21.2448 21.2448 21.3388 21.3388 22.7025 22.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 4025 PWs) bands (ev): -72.2868 -72.2868 -72.2731 -72.2731 -72.2731 -72.2731 -48.1890 -48.1890 -37.9667 -37.9667 -37.9639 -37.9639 -37.9283 -37.9283 -36.2941 -36.2941 -36.2419 -36.2419 -36.2382 -36.2382 -36.2122 -36.2122 -36.1621 -36.1621 -36.1297 -36.1297 -21.0950 -21.0950 -12.4340 -12.4340 -12.4216 -12.4216 13.8065 13.8065 15.5882 15.5882 15.5941 15.5941 16.1210 16.1210 16.7326 16.7326 16.8298 16.8298 17.1605 17.1605 17.6274 17.6274 17.8609 17.8609 17.9348 17.9348 18.1245 18.1245 18.2695 18.2695 18.2973 18.2973 18.4236 18.4236 18.7951 18.7951 18.8179 18.8179 19.7657 19.7657 20.6934 20.6934 20.8434 20.8434 21.3910 21.3910 21.4395 21.4395 24.7308 24.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 4038 PWs) bands (ev): -72.2837 -72.2837 -72.2771 -72.2771 -72.2732 -72.2732 -48.1884 -48.1884 -37.9662 -37.9662 -37.9562 -37.9562 -37.9385 -37.9385 -36.3006 -36.3006 -36.2434 -36.2434 -36.2300 -36.2300 -36.2169 -36.2169 -36.1560 -36.1560 -36.1322 -36.1322 -21.0971 -21.0971 -12.4459 -12.4459 -12.4229 -12.4229 14.4915 14.4915 15.1816 15.1816 15.5380 15.5380 15.9919 15.9919 16.9882 16.9882 17.2238 17.2238 17.4624 17.4624 17.7077 17.7077 17.8935 17.8935 18.0334 18.0334 18.0803 18.0803 18.2050 18.2050 18.2505 18.2505 18.2704 18.2704 18.5413 18.5413 18.8377 18.8377 19.6748 19.6748 20.7266 20.7266 20.9729 20.9729 21.3390 21.3390 21.4473 21.4473 23.4035 23.4035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 4043 PWs) bands (ev): -72.2810 -72.2810 -72.2777 -72.2777 -72.2756 -72.2756 -48.1877 -48.1877 -37.9609 -37.9609 -37.9561 -37.9561 -37.9466 -37.9466 -36.3089 -36.3089 -36.2436 -36.2436 -36.2290 -36.2290 -36.2200 -36.2200 -36.1455 -36.1455 -36.1325 -36.1325 -21.0983 -21.0983 -12.4488 -12.4488 -12.4289 -12.4289 14.7881 14.7881 15.1235 15.1235 15.1890 15.1890 15.6294 15.6294 17.4212 17.4212 17.5016 17.5016 17.7650 17.7650 17.9430 17.9430 17.9966 17.9966 18.0549 18.0549 18.1539 18.1539 18.2468 18.2468 18.3054 18.3054 18.4162 18.4162 18.5719 18.5719 18.7706 18.7706 19.5964 19.5964 20.7770 20.7770 21.0464 21.0464 21.3956 21.3956 21.4158 21.4158 23.2305 23.2305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 4032 PWs) bands (ev): -72.2793 -72.2793 -72.2770 -72.2770 -72.2770 -72.2770 -48.1869 -48.1869 -37.9594 -37.9594 -37.9571 -37.9571 -37.9500 -37.9500 -36.3188 -36.3188 -36.2495 -36.2495 -36.2246 -36.2246 -36.2227 -36.2227 -36.1340 -36.1340 -36.1293 -36.1293 -21.0985 -21.0985 -12.4425 -12.4425 -12.4400 -12.4400 14.7275 14.7275 14.8411 14.8411 14.8712 14.8712 15.4121 15.4121 17.6469 17.6469 17.6584 17.6584 17.8261 17.8261 17.9390 17.9390 18.0037 18.0037 18.1299 18.1299 18.1794 18.1794 18.1884 18.1884 18.8538 18.8538 18.9225 18.9225 19.2171 19.2171 19.6685 19.6685 19.7374 19.7374 20.4979 20.4979 20.7429 20.7429 21.4928 21.4928 21.5071 21.5071 22.2736 22.2736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.4791 ev ! total energy = -983.76359284 Ry Harris-Foulkes estimate = -983.76359284 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -430.70139545 Ry hartree contribution = 255.58096898 Ry xc contribution = -127.78408679 Ry ewald contribution = -680.85878072 Ry smearing contrib. (-TS) = -0.00029886 Ry convergence has been achieved in 10 iterations Writing output data file TaCo3.save init_run : 1.02s CPU 1.33s WALL ( 1 calls) electrons : 27.52s CPU 29.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.95s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 23.71s CPU 24.86s WALL ( 10 calls) sum_band : 3.28s CPU 3.35s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.01s CPU 0.02s WALL ( 11 calls) newd : 0.50s CPU 0.50s WALL ( 11 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 420 calls) cegterg : 22.69s CPU 23.12s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.24s WALL ( 200 calls) addusdens : 0.11s CPU 0.12s WALL ( 10 calls) Called by *egterg: h_psi : 14.79s CPU 15.11s WALL ( 705 calls) s_psi : 0.44s CPU 0.53s WALL ( 705 calls) g_psi : 0.01s CPU 0.03s WALL ( 485 calls) cdiaghg : 5.81s CPU 5.81s WALL ( 685 calls) cegterg:over : 0.84s CPU 0.82s WALL ( 485 calls) cegterg:upda : 0.56s CPU 0.57s WALL ( 485 calls) cegterg:last : 0.22s CPU 0.25s WALL ( 200 calls) cdiaghg:chol : 0.30s CPU 0.34s WALL ( 685 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 685 calls) cdiaghg:para : 0.35s CPU 0.39s WALL ( 1370 calls) Called by h_psi: h_psi:vloc : 12.44s CPU 12.86s WALL ( 705 calls) h_psi:vnl : 2.28s CPU 2.20s WALL ( 705 calls) add_vuspsi : 1.21s CPU 1.16s WALL ( 705 calls) General routines calbec : 1.58s CPU 1.35s WALL ( 905 calls) fft : 0.03s CPU 0.03s WALL ( 205 calls) fftw : 13.94s CPU 14.56s WALL ( 184820 calls) Parallel routines fft_scatter : 5.32s CPU 5.53s WALL ( 185025 calls) PWSCF : 30.90s CPU 35.37s WALL This run was terminated on: 17: 7:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=