Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:57:25 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 38 27 8 1066 633 106 Max 39 28 9 1069 647 111 Sum 1369 973 293 38401 22983 3887 bravais-lattice index = 14 lattice parameter (alat) = 7.3491 a.u. unit-cell volume = 396.9267 (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 = 57.0000 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)= 7.349144 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Ta 13.00 180.94790 Ta( 1.00) Ir 17.00 192.21700 Ir( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 38401 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 22983 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 172, 76) NL pseudopotentials 0.18 Mb ( 86, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1068) G-vector shells 0.00 Mb ( 286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 172, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 63.99872, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 30.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.1 total cpu time spent up to now is 7.1 secs total energy = -816.54592464 Ry Harris-Foulkes estimate = -816.65004141 Ry estimated scf accuracy < 0.16212922 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 2.9 total cpu time spent up to now is 9.7 secs total energy = -816.51634086 Ry Harris-Foulkes estimate = -816.62836630 Ry estimated scf accuracy < 0.23089066 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 2.8 total cpu time spent up to now is 12.1 secs total energy = -816.57474770 Ry Harris-Foulkes estimate = -816.61896729 Ry estimated scf accuracy < 0.14835943 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 1.9 total cpu time spent up to now is 13.9 secs total energy = -816.59250976 Ry Harris-Foulkes estimate = -816.59314947 Ry estimated scf accuracy < 0.00169673 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 3.7 total cpu time spent up to now is 16.8 secs total energy = -816.59324567 Ry Harris-Foulkes estimate = -816.59332260 Ry estimated scf accuracy < 0.00025701 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 1.9 total cpu time spent up to now is 18.6 secs total energy = -816.59326565 Ry Harris-Foulkes estimate = -816.59326905 Ry estimated scf accuracy < 0.00001478 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 2.2 total cpu time spent up to now is 20.6 secs total energy = -816.59326616 Ry Harris-Foulkes estimate = -816.59326713 Ry estimated scf accuracy < 0.00000241 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-09, avg # of iterations = 2.6 total cpu time spent up to now is 22.8 secs total energy = -816.59326665 Ry Harris-Foulkes estimate = -816.59326667 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 2.6 total cpu time spent up to now is 25.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -67.7687 -67.7687 -67.7129 -67.7129 -67.7129 -67.7129 -43.6782 -43.6782 -34.6359 -34.6359 -34.6359 -34.6359 -34.4774 -34.4774 -21.3648 -21.3648 -21.2178 -21.2178 -21.2178 -21.2178 -21.0282 -21.0282 -20.8006 -20.8006 -20.8006 -20.8006 -16.5490 -16.5490 -7.8511 -7.8511 -7.8511 -7.8511 14.1560 14.1560 17.2939 17.2939 17.2939 17.2939 17.3825 17.3825 17.9047 17.9047 18.0158 18.0158 18.0158 18.0158 21.2670 21.2670 21.2670 21.2670 21.9914 21.9914 24.2088 24.2088 24.2088 24.2088 25.5414 25.5414 25.8607 25.8607 26.2813 26.2813 26.2813 26.2813 26.4971 26.4971 26.4971 26.4971 26.7277 26.7277 28.1875 28.1875 28.1875 28.1875 29.4273 29.4273 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 0.1667 ( 2877 PWs) bands (ev): -67.7654 -67.7654 -67.7161 -67.7161 -67.7129 -67.7129 -43.6782 -43.6782 -34.6359 -34.6359 -34.6264 -34.6264 -34.4866 -34.4866 -21.3397 -21.3397 -21.2090 -21.2090 -21.2012 -21.2012 -21.0341 -21.0341 -20.8362 -20.8362 -20.8133 -20.8133 -16.5542 -16.5542 -7.8697 -7.8697 -7.8557 -7.8557 14.5729 14.5729 17.4899 17.4899 17.6203 17.6203 17.6619 17.6619 18.1237 18.1237 18.2545 18.2545 18.2917 18.2917 21.0896 21.0896 21.4307 21.4307 22.0807 22.0807 23.8498 23.8498 24.1169 24.1169 24.2007 24.2007 24.4362 24.4362 25.1272 25.1272 25.1353 25.1353 26.1835 26.1835 26.9825 26.9825 27.2018 27.2018 27.8283 27.8283 27.8723 27.8723 29.4469 29.4469 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 0.0000 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 0.3333 ( 2862 PWs) bands (ev): -67.7568 -67.7568 -67.7246 -67.7246 -67.7128 -67.7128 -43.6784 -43.6784 -34.6359 -34.6359 -34.6024 -34.6024 -34.5104 -34.5104 -21.2925 -21.2925 -21.1644 -21.1644 -21.1581 -21.1581 -21.0550 -21.0550 -20.9315 -20.9315 -20.8401 -20.8401 -16.5646 -16.5646 -7.9067 -7.9067 -7.8649 -7.8649 15.7169 15.7169 17.7483 17.7483 18.3804 18.3804 18.4458 18.4458 18.6462 18.6462 19.0501 19.0501 19.0967 19.0967 20.4658 20.4658 21.6115 21.6115 21.9799 21.9799 22.2361 22.2361 22.8456 22.8456 23.0617 23.0617 23.1440 23.1440 23.8206 23.8206 24.5625 24.5625 25.7648 25.7648 26.0957 26.0957 26.1598 26.1598 26.6882 26.6882 27.2550 27.2550 29.4104 29.4104 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 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2874 PWs) bands (ev): -67.7500 -67.7500 -67.7314 -67.7314 -67.7128 -67.7128 -43.6785 -43.6785 -34.6361 -34.6361 -34.5834 -34.5834 -34.5294 -34.5294 -21.2755 -21.2755 -21.1176 -21.1176 -21.0839 -21.0839 -21.0731 -21.0731 -21.0417 -21.0417 -20.8540 -20.8540 -16.5698 -16.5698 -7.9250 -7.9250 -7.8695 -7.8695 17.0266 17.0266 17.2585 17.2585 18.8425 18.8425 19.0862 19.0862 19.0881 19.0881 19.8991 19.8991 20.1295 20.1295 20.2155 20.2155 20.5286 20.5286 20.6314 20.6314 21.5016 21.5016 22.4000 22.4000 22.9730 22.9730 23.0008 23.0008 23.2015 23.2015 24.6790 24.6790 24.9845 24.9845 25.2658 25.2658 25.9180 25.9180 26.2256 26.2256 26.9853 26.9853 29.3858 29.3858 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2891 PWs) bands (ev): -67.7622 -67.7622 -67.7175 -67.7175 -67.7146 -67.7146 -43.6783 -43.6783 -34.6311 -34.6311 -34.6228 -34.6228 -34.4954 -34.4954 -21.3184 -21.3184 -21.2084 -21.2084 -21.1843 -21.1843 -21.0333 -21.0333 -20.8718 -20.8718 -20.8218 -20.8218 -16.5577 -16.5577 -7.8802 -7.8802 -7.8641 -7.8641 14.9648 14.9648 17.7869 17.7869 17.8305 17.8305 17.8694 17.8694 18.3611 18.3611 18.4623 18.4623 18.5964 18.5964 20.9741 20.9741 21.4976 21.4976 22.1759 22.1759 23.0038 23.0038 23.5017 23.5017 23.7437 23.7437 23.9801 23.9801 24.5863 24.5863 24.8812 24.8812 25.6957 25.6957 27.0405 27.0405 27.0831 27.0831 27.5279 27.5279 28.1508 28.1508 28.5835 28.5835 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 0.8472 0.8472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2879 PWs) bands (ev): -67.7541 -67.7541 -67.7249 -67.7249 -67.7152 -67.7152 -43.6783 -43.6783 -34.6293 -34.6293 -34.6020 -34.6020 -34.5183 -34.5183 -21.2779 -21.2779 -21.1861 -21.1861 -21.1483 -21.1483 -21.0319 -21.0319 -20.9520 -20.9520 -20.8505 -20.8505 -16.5647 -16.5647 -7.9080 -7.9080 -7.8738 -7.8738 16.0453 16.0453 18.0835 18.0835 18.4745 18.4745 18.6397 18.6397 18.8448 18.8448 19.1927 19.1927 19.3635 19.3635 20.4733 20.4733 21.2814 21.2814 21.6248 21.6248 21.9009 21.9009 22.3780 22.3780 22.8355 22.8355 23.3203 23.3203 23.9518 23.9518 24.2911 24.2911 25.2467 25.2467 26.0401 26.0401 26.5104 26.5104 26.8233 26.8233 27.5329 27.5329 28.3203 28.3203 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 0.1667-0.5000 ( 2896 PWs) bands (ev): -67.7475 -67.7475 -67.7315 -67.7315 -67.7153 -67.7153 -43.6783 -43.6783 -34.6293 -34.6293 -34.5837 -34.5837 -34.5372 -34.5372 -21.2634 -21.2634 -21.1637 -21.1637 -21.0846 -21.0846 -21.0695 -21.0695 -21.0004 -21.0004 -20.8696 -20.8696 -16.5682 -16.5682 -7.9226 -7.9226 -7.8778 -7.8778 17.3136 17.3136 17.5567 17.5567 19.0773 19.0773 19.2360 19.2360 19.3021 19.3021 19.9496 19.9496 20.0230 20.0230 20.1422 20.1422 20.3071 20.3071 20.5967 20.5967 21.3072 21.3072 21.8920 21.8920 23.0623 23.0623 23.1293 23.1293 23.4637 23.4637 23.9144 23.9144 24.7651 24.7651 25.9573 25.9573 26.1637 26.1637 26.2898 26.2898 26.9944 26.9944 28.3136 28.3136 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 0.3333 0.3333 ( 2904 PWs) bands (ev): -67.7472 -67.7472 -67.7268 -67.7268 -67.7203 -67.7203 -43.6782 -43.6782 -34.6151 -34.6151 -34.5970 -34.5970 -34.5391 -34.5391 -21.2468 -21.2468 -21.2075 -21.2075 -21.1321 -21.1321 -21.0104 -21.0104 -20.9826 -20.9826 -20.8774 -20.8774 -16.5649 -16.5649 -7.9139 -7.9139 -7.8881 -7.8881 16.9472 16.9472 18.7852 18.7852 18.9383 18.9383 19.0022 19.0022 19.3284 19.3284 19.5996 19.5996 19.9079 19.9079 20.2530 20.2530 20.3615 20.3615 21.0277 21.0277 21.5554 21.5554 21.7433 21.7433 22.7789 22.7789 22.9778 22.9778 23.3773 23.3773 24.0005 24.0005 24.4901 24.4901 26.3520 26.3520 26.4334 26.4334 26.5882 26.5882 26.9324 26.9324 27.9196 27.9196 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2872 PWs) bands (ev): -67.7407 -67.7407 -67.7314 -67.7314 -67.7220 -67.7220 -43.6781 -43.6781 -34.6103 -34.6103 -34.5838 -34.5838 -34.5572 -34.5572 -21.2350 -21.2350 -21.2111 -21.2111 -21.0958 -21.0958 -21.0671 -21.0671 -20.9500 -20.9500 -20.9022 -20.9022 -16.5649 -16.5649 -7.9196 -7.9196 -7.8925 -7.8925 18.0565 18.0565 18.2639 18.2639 19.3924 19.3924 19.4616 19.4616 19.6146 19.6146 19.8262 19.8262 20.0105 20.0105 20.2371 20.2371 20.3687 20.3687 20.5747 20.5747 21.0693 21.0693 21.4080 21.4080 22.8810 22.8810 22.9189 22.9189 23.1120 23.1120 23.4293 23.4293 24.0062 24.0062 25.9244 25.9244 26.1906 26.1906 26.6977 26.6977 27.2100 27.2100 27.4430 27.4430 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 = 0.0000-0.5000-0.5000 ( 2864 PWs) bands (ev): -67.7313 -67.7313 -67.7313 -67.7313 -67.7313 -67.7313 -43.6780 -43.6780 -34.5841 -34.5841 -34.5841 -34.5841 -34.5838 -34.5838 -21.2301 -21.2301 -21.2153 -21.2153 -21.1024 -21.1024 -21.0683 -21.0683 -20.9312 -20.9312 -20.9189 -20.9189 -16.5633 -16.5633 -7.9205 -7.9205 -7.8974 -7.8974 18.7228 18.7228 18.7577 18.7577 19.0626 19.0626 19.1887 19.1887 19.8731 19.8731 20.1772 20.1772 20.2833 20.2833 20.3289 20.3289 20.3853 20.3853 20.5888 20.5888 20.9248 20.9248 21.7107 21.7107 22.4181 22.4181 22.4821 22.4821 22.4825 22.4825 23.4509 23.4509 23.6110 23.6110 25.7628 25.7628 25.9138 25.9138 26.1682 26.1682 27.6545 27.6545 27.6649 27.6649 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 = 0.1667 0.1667 0.1667 ( 2857 PWs) bands (ev): -67.7593 -67.7593 -67.7174 -67.7174 -67.7174 -67.7174 -43.6782 -43.6782 -34.6229 -34.6229 -34.6226 -34.6226 -34.5036 -34.5036 -21.3036 -21.3036 -21.2137 -21.2137 -21.1660 -21.1660 -21.0271 -21.0271 -20.9073 -20.9073 -20.8247 -20.8247 -16.5595 -16.5595 -7.8886 -7.8886 -7.8701 -7.8701 15.3172 15.3172 17.9392 17.9392 18.0236 18.0236 18.0452 18.0452 18.6698 18.6698 18.7732 18.7732 18.8137 18.8137 20.8912 20.8912 21.5276 21.5276 22.2343 22.2343 22.5328 22.5328 22.6290 22.6290 23.6895 23.6895 23.9104 23.9104 23.9761 23.9761 24.2252 24.2252 25.8508 25.8508 26.7086 26.7086 26.7185 26.7185 27.3121 27.3121 27.9175 27.9175 29.7634 29.7634 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 = 0.1667 0.1667 0.3333 ( 2873 PWs) bands (ev): -67.7517 -67.7517 -67.7250 -67.7250 -67.7174 -67.7174 -43.6782 -43.6782 -34.6232 -34.6232 -34.6016 -34.6016 -34.5255 -34.5255 -21.2759 -21.2759 -21.2071 -21.2071 -21.1314 -21.1314 -21.0158 -21.0158 -20.9730 -20.9730 -20.8485 -20.8485 -16.5632 -16.5632 -7.9088 -7.9088 -7.8788 -7.8788 16.2855 16.2855 18.1719 18.1719 18.5459 18.5459 18.6358 18.6358 19.1915 19.1915 19.4180 19.4180 19.5778 19.5778 20.5407 20.5407 21.1982 21.1982 21.3062 21.3062 21.6647 21.6647 22.3508 22.3508 22.6496 22.6496 23.4386 23.4386 23.6113 23.6113 23.7883 23.7883 25.4499 25.4499 25.9313 25.9313 26.3611 26.3611 27.0941 27.0941 27.5928 27.5928 28.3173 28.3173 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 = 0.1667 0.1667-0.5000 ( 2880 PWs) bands (ev): -67.7453 -67.7453 -67.7314 -67.7314 -67.7174 -67.7174 -43.6782 -43.6782 -34.6234 -34.6234 -34.5838 -34.5838 -34.5436 -34.5436 -21.2663 -21.2663 -21.1935 -21.1935 -21.0800 -21.0800 -21.0724 -21.0724 -20.9740 -20.9740 -20.8701 -20.8701 -16.5650 -16.5650 -7.9195 -7.9195 -7.8825 -7.8825 17.4152 17.4152 17.6535 17.6535 19.2822 19.2822 19.3968 19.3968 19.5026 19.5026 19.5445 19.5445 19.5689 19.5689 20.3093 20.3093 20.7518 20.7518 20.8259 20.8259 21.3956 21.3956 21.8598 21.8598 22.7309 22.7309 22.9400 22.9400 23.2105 23.2105 23.7818 23.7818 25.2917 25.2917 25.7501 25.7501 26.3490 26.3490 26.7625 26.7625 26.8959 26.8959 27.7918 27.7918 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 = 0.1667 0.3333 0.3333 ( 2895 PWs) bands (ev): -67.7454 -67.7454 -67.7268 -67.7268 -67.7221 -67.7221 -43.6780 -43.6780 -34.6105 -34.6105 -34.5974 -34.5974 -34.5443 -34.5443 -21.2731 -21.2731 -21.2277 -21.2277 -21.1110 -21.1110 -21.0330 -21.0330 -20.9596 -20.9596 -20.8577 -20.8577 -16.5602 -16.5602 -7.9117 -7.9117 -7.8878 -7.8878 16.9342 16.9342 18.4320 18.4320 18.5317 18.5317 18.6728 18.6728 19.8390 19.8390 19.9237 19.9237 20.0849 20.0849 20.5839 20.5839 20.7413 20.7413 21.0942 21.0942 21.5839 21.5839 22.1451 22.1451 22.4055 22.4055 22.7325 22.7325 23.1948 23.1948 23.5215 23.5215 25.0871 25.0871 26.0089 26.0089 26.4254 26.4254 26.8763 26.8763 27.5099 27.5099 28.3816 28.3816 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 = 0.1667 0.3333-0.5000 ( 2874 PWs) bands (ev): -67.7394 -67.7394 -67.7314 -67.7314 -67.7233 -67.7233 -43.6778 -43.6778 -34.6072 -34.6072 -34.5843 -34.5843 -34.5612 -34.5612 -21.2735 -21.2735 -21.2322 -21.2322 -21.0866 -21.0866 -21.0726 -21.0726 -20.9271 -20.9271 -20.8749 -20.8749 -16.5586 -16.5586 -7.9141 -7.9141 -7.8913 -7.8913 17.6992 17.6992 17.8916 17.8916 18.7302 18.7302 18.7783 18.7783 19.9054 19.9054 20.0608 20.0608 20.3714 20.3714 20.7681 20.7681 20.9712 20.9712 21.1612 21.1612 21.4844 21.4844 21.8100 21.8100 22.3186 22.3186 22.6048 22.6048 22.7041 22.7041 23.3917 23.3917 24.7637 24.7637 26.2098 26.2098 26.3472 26.3472 27.0559 27.0559 27.2607 27.2607 27.5053 27.5053 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 = 0.1667-0.5000-0.5000 ( 2904 PWs) bands (ev): -67.7314 -67.7314 -67.7314 -67.7314 -67.7314 -67.7314 -43.6777 -43.6777 -34.5850 -34.5850 -34.5849 -34.5849 -34.5843 -34.5843 -21.2788 -21.2788 -21.2454 -21.2454 -21.0898 -21.0898 -21.0745 -21.0745 -20.8949 -20.8949 -20.8891 -20.8891 -16.5555 -16.5555 -7.9122 -7.9122 -7.8949 -7.8949 18.0882 18.0882 18.1217 18.1217 18.1790 18.1790 18.4203 18.4203 20.3041 20.3041 20.3828 20.3828 20.8257 20.8257 21.0025 21.0025 21.0809 21.0809 21.5145 21.5145 21.5524 21.5524 21.8632 21.8632 22.1706 22.1706 22.2866 22.2866 22.3447 22.3447 22.9815 22.9815 24.3218 24.3218 26.3262 26.3262 26.3290 26.3290 26.7482 26.7482 27.4937 27.4937 27.5654 27.5654 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 = 0.3333 0.3333 0.3333 ( 2887 PWs) bands (ev): -67.7408 -67.7408 -67.7266 -67.7266 -67.7266 -67.7266 -43.6775 -43.6775 -34.5983 -34.5983 -34.5975 -34.5975 -34.5586 -34.5586 -21.3114 -21.3114 -21.2594 -21.2594 -21.0931 -21.0931 -21.0621 -21.0621 -20.9086 -20.9086 -20.8380 -20.8380 -16.5507 -16.5507 -7.9063 -7.9063 -7.8882 -7.8882 17.0358 17.0358 17.9725 17.9725 18.0861 18.0861 18.1594 18.1594 20.2218 20.2218 20.2660 20.2660 20.5167 20.5167 21.3319 21.3319 21.3590 21.3590 21.4972 21.4972 21.8701 21.8701 22.0214 22.0214 22.2816 22.2816 22.7639 22.7639 22.8651 22.8651 23.0365 23.0365 25.7035 25.7035 26.0278 26.0278 26.2776 26.2776 27.1824 27.1824 27.7531 27.7531 29.3399 29.3399 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 = 0.3333 0.3333-0.5000 ( 2902 PWs) bands (ev): -67.7360 -67.7360 -67.7314 -67.7314 -67.7267 -67.7267 -43.6773 -43.6773 -34.5985 -34.5985 -34.5853 -34.5853 -34.5720 -34.5720 -21.3264 -21.3264 -21.2748 -21.2748 -21.0830 -21.0830 -21.0786 -21.0786 -20.8752 -20.8752 -20.8402 -20.8402 -16.5461 -16.5461 -7.9024 -7.9024 -7.8895 -7.8895 17.3450 17.3450 17.4873 17.4873 17.8777 17.8777 18.0125 18.0125 20.3185 20.3185 20.3741 20.3741 20.9769 20.9769 21.2694 21.2694 21.5283 21.5283 21.7189 21.7189 22.0588 22.0588 22.2242 22.2242 22.3092 22.3092 22.6527 22.6527 22.9167 22.9167 23.1689 23.1689 25.4880 25.4880 26.3132 26.3132 26.6768 26.6768 26.9720 26.9720 27.5859 27.5859 28.0827 28.0827 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 = 0.3333-0.5000-0.5000 ( 2916 PWs) bands (ev): -67.7314 -67.7314 -67.7314 -67.7314 -67.7314 -67.7314 -43.6770 -43.6770 -34.5862 -34.5862 -34.5861 -34.5861 -34.5851 -34.5851 -21.3479 -21.3479 -21.2942 -21.2942 -21.0834 -21.0834 -21.0810 -21.0810 -20.8394 -20.8394 -20.8382 -20.8382 -16.5398 -16.5398 -7.8955 -7.8955 -7.8897 -7.8897 17.3348 17.3348 17.4118 17.4118 17.4182 17.4182 17.6854 17.6854 20.4688 20.4688 20.5332 20.5332 21.1956 21.1956 21.2532 21.2532 21.4714 21.4714 21.7810 21.7810 22.0706 22.0706 22.3619 22.3619 22.8977 22.8977 23.2154 23.2154 23.2930 23.2930 23.4729 23.4729 25.2514 25.2514 26.3647 26.3647 26.6376 26.6376 27.1648 27.1648 27.6692 27.6692 27.8797 27.8797 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 =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -67.7313 -67.7313 -67.7313 -67.7313 -67.7313 -67.7313 -43.6767 -43.6767 -34.5865 -34.5865 -34.5865 -34.5865 -34.5852 -34.5852 -21.3760 -21.3760 -21.3149 -21.3149 -21.0831 -21.0831 -21.0831 -21.0831 -20.8160 -20.8160 -20.8160 -20.8160 -16.5319 -16.5319 -7.8871 -7.8871 -7.8871 -7.8871 17.0630 17.0630 17.1480 17.1480 17.1480 17.1480 17.4252 17.4252 20.5099 20.5099 20.5099 20.5099 21.2854 21.2854 21.3373 21.3373 21.3373 21.3373 21.8078 21.8078 22.1920 22.1920 22.1920 22.1920 23.8780 23.8780 24.4069 24.4069 24.4069 24.4069 24.4192 24.4192 25.3746 25.3746 25.7984 25.7984 25.7984 25.7984 27.1584 27.1584 27.9421 27.9421 27.9421 27.9421 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 the Fermi energy is 24.6096 ev ! total energy = -816.59326666 Ry Harris-Foulkes estimate = -816.59326666 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.07219327 Ry hartree contribution = 104.69987005 Ry xc contribution = -155.70308684 Ry ewald contribution = -642.51780027 Ry smearing contrib. (-TS) = -0.00005633 Ry convergence has been achieved in 9 iterations Writing output data file TaIr3.save init_run : 0.74s CPU 0.80s WALL ( 1 calls) electrons : 21.58s CPU 22.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.57s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.98s CPU 18.36s WALL ( 10 calls) sum_band : 3.01s CPU 3.07s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.58s CPU 0.59s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 420 calls) cegterg : 17.28s CPU 17.59s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.88s WALL ( 200 calls) addusdens : 0.26s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 9.04s CPU 9.32s WALL ( 729 calls) s_psi : 1.11s CPU 1.08s WALL ( 729 calls) g_psi : 0.02s CPU 0.02s WALL ( 509 calls) cdiaghg : 5.78s CPU 5.83s WALL ( 689 calls) cegterg:over : 0.62s CPU 0.65s WALL ( 509 calls) cegterg:upda : 0.50s CPU 0.44s WALL ( 509 calls) cegterg:last : 0.18s CPU 0.20s WALL ( 200 calls) cdiaghg:chol : 0.35s CPU 0.34s WALL ( 689 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 689 calls) cdiaghg:para : 0.38s CPU 0.38s WALL ( 1378 calls) Called by h_psi: h_psi:vloc : 7.06s CPU 7.33s WALL ( 729 calls) h_psi:vnl : 1.94s CPU 1.95s WALL ( 729 calls) add_vuspsi : 1.03s CPU 1.06s WALL ( 729 calls) General routines calbec : 1.18s CPU 1.17s WALL ( 929 calls) fft : 0.06s CPU 0.06s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 7.87s CPU 8.15s WALL ( 182664 calls) interpolate : 0.02s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 4.10s CPU 4.21s WALL ( 183048 calls) PWSCF : 25.23s CPU 26.79s WALL This run was terminated on: 19:57:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=