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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 27 8 1512 635 106 Max 49 28 9 1517 651 111 Sum 1741 981 293 54531 23127 3887 bravais-lattice index = 14 lattice parameter (alat) = 7.3699 a.u. unit-cell volume = 400.3044 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.369931 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Sc 11.00 44.95590 Sc( 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: 54531 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 23127 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 176, 74) NL pseudopotentials 0.18 Mb ( 88, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1514) G-vector shells 0.00 Mb ( 349) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 176, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.31 Mb ( 136, 2, 74) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 61.99698, renormalised to 62.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 35.8 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 3.4 total cpu time spent up to now is 7.4 secs total energy = -773.75752729 Ry Harris-Foulkes estimate = -773.88843526 Ry estimated scf accuracy < 0.18379900 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 4.5 total cpu time spent up to now is 10.8 secs total energy = -773.74292561 Ry Harris-Foulkes estimate = -773.96854854 Ry estimated scf accuracy < 0.57311663 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 4.7 total cpu time spent up to now is 13.9 secs total energy = -773.84280249 Ry Harris-Foulkes estimate = -773.84684921 Ry estimated scf accuracy < 0.01035697 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 4.2 total cpu time spent up to now is 16.4 secs total energy = -773.84481553 Ry Harris-Foulkes estimate = -773.84492858 Ry estimated scf accuracy < 0.00030590 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 4.8 total cpu time spent up to now is 20.1 secs total energy = -773.84506144 Ry Harris-Foulkes estimate = -773.84507850 Ry estimated scf accuracy < 0.00004546 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-08, avg # of iterations = 2.5 total cpu time spent up to now is 22.1 secs total energy = -773.84506629 Ry Harris-Foulkes estimate = -773.84506715 Ry estimated scf accuracy < 0.00000173 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.7 total cpu time spent up to now is 25.4 secs total energy = -773.84506774 Ry Harris-Foulkes estimate = -773.84507098 Ry estimated scf accuracy < 0.00000836 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.1 total cpu time spent up to now is 28.3 secs total energy = -773.84506918 Ry Harris-Foulkes estimate = -773.84506919 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-11, avg # of iterations = 2.8 total cpu time spent up to now is 30.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -69.8886 -69.8886 -69.8351 -69.8351 -69.8351 -69.8351 -36.7563 -36.7563 -36.7563 -36.7563 -36.6010 -36.6010 -26.2118 -26.2118 -23.5154 -23.5154 -23.3133 -23.3133 -23.3133 -23.3133 -23.1019 -23.1019 -22.9432 -22.9432 -22.9432 -22.9432 -5.2535 -5.2535 -4.7499 -4.7499 -4.7499 -4.7499 12.7662 12.7662 15.6073 15.6073 15.9886 15.9886 15.9886 15.9886 16.2571 16.2571 16.3720 16.3720 16.3720 16.3720 19.7626 19.7626 19.7626 19.7626 20.3534 20.3534 22.1573 22.1573 22.1573 22.1573 23.4575 23.4575 23.6589 23.6589 24.1336 24.1336 24.1336 24.1336 24.4172 24.4172 24.4172 24.4172 25.3500 25.3500 26.4957 26.4957 26.4957 26.4957 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2910 PWs) bands (ev): -69.8855 -69.8855 -69.8382 -69.8382 -69.8350 -69.8350 -36.7561 -36.7561 -36.7470 -36.7470 -36.6104 -36.6104 -26.2137 -26.2137 -23.4914 -23.4914 -23.3065 -23.3065 -23.2964 -23.2964 -23.1074 -23.1074 -22.9743 -22.9743 -22.9567 -22.9567 -5.2625 -5.2625 -4.7667 -4.7667 -4.7537 -4.7537 13.1473 13.1473 15.8564 15.8564 16.1513 16.1513 16.2893 16.2893 16.4517 16.4517 16.5860 16.5860 16.6211 16.6211 19.6177 19.6177 19.8536 19.8536 20.3654 20.3654 21.8059 21.8059 22.0452 22.0452 22.1754 22.1754 22.4923 22.4923 23.0633 23.0633 23.3322 23.3322 24.0404 24.0404 25.3900 25.3900 25.5046 25.5046 26.2732 26.2732 26.3899 26.3899 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 0.2828 0.2828 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 0.3333 ( 2862 PWs) bands (ev): -69.8772 -69.8772 -69.8463 -69.8463 -69.8349 -69.8349 -36.7560 -36.7560 -36.7235 -36.7235 -36.6342 -36.6342 -26.2175 -26.2175 -23.4409 -23.4409 -23.2780 -23.2780 -23.2528 -23.2528 -23.1275 -23.1275 -23.0540 -23.0540 -22.9845 -22.9845 -5.2813 -5.2813 -4.7994 -4.7994 -4.7614 -4.7614 14.1588 14.1588 16.3858 16.3858 16.5178 16.5178 16.7715 16.7715 17.1518 17.1518 17.2949 17.2949 17.3510 17.3510 19.1640 19.1640 19.7629 19.7629 19.9784 19.9784 20.3491 20.3491 21.0292 21.0292 21.1156 21.1156 21.3328 21.3328 21.8211 21.8211 22.4854 22.4854 24.0128 24.0128 24.8241 24.8241 24.8505 24.8505 25.7735 25.7735 25.8601 25.8601 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 k = 0.0000 0.0000-0.5000 ( 2906 PWs) bands (ev): -69.8708 -69.8708 -69.8529 -69.8529 -69.8349 -69.8349 -36.7562 -36.7562 -36.7048 -36.7048 -36.6538 -36.6538 -26.2194 -26.2194 -23.4165 -23.4165 -23.2372 -23.2372 -23.2166 -23.2166 -23.1521 -23.1521 -23.1200 -23.1200 -22.9986 -22.9986 -5.2913 -5.2913 -4.8156 -4.8156 -4.7655 -4.7655 14.9907 14.9907 16.4437 16.4437 16.8336 16.8336 17.0178 17.0178 17.7896 17.7896 18.1001 18.1001 18.3601 18.3601 18.6556 18.6556 18.6722 18.6722 19.1417 19.1417 19.6080 19.6080 20.3538 20.3538 21.0001 21.0001 21.0097 21.0097 21.1737 21.1737 22.5281 22.5281 24.0179 24.0179 24.3656 24.3656 24.4100 24.4100 25.4158 25.4158 25.6700 25.6700 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 k = 0.0000 0.1667 0.1667 ( 2911 PWs) bands (ev): -69.8824 -69.8824 -69.8395 -69.8395 -69.8367 -69.8367 -36.7514 -36.7514 -36.7435 -36.7435 -36.6192 -36.6192 -26.2151 -26.2151 -23.4710 -23.4710 -23.3032 -23.3032 -23.2817 -23.2817 -23.1083 -23.1083 -23.0082 -23.0082 -22.9631 -22.9631 -5.2697 -5.2697 -4.7760 -4.7760 -4.7614 -4.7614 13.5058 13.5058 16.1006 16.1006 16.3729 16.3729 16.4524 16.4524 16.6135 16.6135 16.7878 16.7878 16.9357 16.9357 19.4356 19.4356 19.9153 19.9153 20.4331 20.4331 20.9414 20.9414 21.5734 21.5734 21.7343 21.7343 22.0890 22.0890 22.7783 22.7783 23.1988 23.1988 23.5384 23.5384 25.3072 25.3072 25.8001 25.8001 25.8326 25.8326 26.4835 26.4835 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 0.0156 0.0156 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 ( 2899 PWs) bands (ev): -69.8747 -69.8747 -69.8465 -69.8465 -69.8373 -69.8373 -36.7496 -36.7496 -36.7232 -36.7232 -36.6421 -36.6421 -26.2177 -26.2177 -23.4277 -23.4277 -23.2816 -23.2816 -23.2508 -23.2508 -23.1197 -23.1197 -23.0691 -23.0691 -22.9922 -22.9922 -5.2844 -5.2844 -4.8012 -4.8012 -4.7698 -4.7698 14.4648 14.4648 16.6508 16.6508 16.7163 16.7163 16.9407 16.9407 17.1357 17.1357 17.4359 17.4359 17.6908 17.6908 19.0141 19.0141 19.2846 19.2846 19.8213 19.8213 20.1349 20.1349 20.7259 20.7259 21.0822 21.0822 21.4828 21.4828 22.0541 22.0541 22.2517 22.2517 23.2224 23.2224 24.8399 24.8399 25.2300 25.2300 25.6165 25.6165 26.0293 26.0293 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 0.1711 0.1711 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 ( 2906 PWs) bands (ev): -69.8683 -69.8683 -69.8529 -69.8529 -69.8373 -69.8373 -36.7496 -36.7496 -36.7051 -36.7051 -36.6608 -36.6608 -26.2191 -26.2191 -23.4067 -23.4067 -23.2468 -23.2468 -23.2324 -23.2324 -23.1616 -23.1616 -23.0830 -23.0830 -23.0137 -23.0137 -5.2919 -5.2919 -4.8144 -4.8144 -4.7732 -4.7732 15.2945 15.2945 16.5961 16.5961 17.0822 17.0822 17.1740 17.1740 17.8263 17.8263 18.1130 18.1130 18.3090 18.3090 18.4160 18.4160 18.6889 18.6889 19.0188 19.0188 19.6510 19.6510 20.1441 20.1441 21.0700 21.0700 21.1550 21.1550 21.4587 21.4587 22.1016 22.1016 23.0805 23.0805 24.6848 24.6848 24.8331 24.8331 25.4798 25.4798 25.6549 25.6549 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 0.0062 0.0062 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 ( 2906 PWs) bands (ev): -69.8679 -69.8679 -69.8484 -69.8484 -69.8422 -69.8422 -36.7357 -36.7357 -36.7185 -36.7185 -36.6622 -36.6622 -26.2181 -26.2181 -23.3992 -23.3992 -23.2843 -23.2843 -23.2422 -23.2422 -23.1332 -23.1332 -23.0776 -23.0776 -23.0108 -23.0108 -5.2904 -5.2904 -4.8078 -4.8078 -4.7827 -4.7827 15.2818 15.2818 17.1650 17.1650 17.2244 17.2244 17.3287 17.3287 17.3771 17.3771 17.8597 17.8597 18.1549 18.1549 18.3171 18.3171 18.7674 18.7674 19.4687 19.4687 19.9999 19.9999 20.4371 20.4371 20.8057 20.8057 21.1404 21.1404 21.4028 21.4028 22.1565 22.1565 22.4190 22.4190 25.0727 25.0727 25.1962 25.1962 25.4022 25.4022 25.7567 25.7567 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 0.0001 0.0001 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 ( 2914 PWs) bands (ev): -69.8618 -69.8618 -69.8528 -69.8528 -69.8438 -69.8438 -36.7312 -36.7312 -36.7059 -36.7059 -36.6801 -36.6801 -26.2183 -26.2183 -23.3848 -23.3848 -23.2801 -23.2801 -23.2313 -23.2313 -23.1657 -23.1657 -23.0624 -23.0624 -23.0263 -23.0263 -5.2937 -5.2937 -4.8135 -4.8135 -4.7866 -4.7866 16.0852 16.0852 16.7600 16.7600 17.5519 17.5519 17.7048 17.7048 17.7754 17.7754 17.9319 17.9319 18.2529 18.2529 18.6097 18.6097 18.7306 18.7306 18.9076 18.9076 19.7271 19.7271 19.9271 19.9271 20.7924 20.7924 20.9684 20.9684 21.3479 21.3479 21.7634 21.7634 22.0184 22.0184 25.0145 25.0145 25.1664 25.1664 25.2967 25.2967 25.5811 25.5811 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 0.7390 0.7390 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): -69.8527 -69.8527 -69.8527 -69.8527 -69.8527 -69.8527 -36.7063 -36.7063 -36.7056 -36.7056 -36.7052 -36.7052 -26.2179 -26.2179 -23.3729 -23.3729 -23.2904 -23.2904 -23.2344 -23.2344 -23.1610 -23.1610 -23.0823 -23.0823 -23.0122 -23.0122 -5.2946 -5.2946 -4.8149 -4.8149 -4.7907 -4.7907 16.6996 16.6996 16.7923 16.7923 17.3769 17.3769 17.7998 17.7998 18.1849 18.1849 18.2073 18.2073 18.3652 18.3652 18.5171 18.5171 18.7348 18.7348 18.9808 18.9808 19.5296 19.5296 20.3368 20.3368 20.3528 20.3528 20.4054 20.4054 21.3275 21.3275 21.4514 21.4514 21.5730 21.5730 25.0030 25.0030 25.1013 25.1013 25.4522 25.4522 25.4654 25.4654 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 k = 0.1667 0.1667 0.1667 ( 2905 PWs) bands (ev): -69.8796 -69.8796 -69.8395 -69.8395 -69.8395 -69.8395 -36.7439 -36.7439 -36.7433 -36.7433 -36.6274 -36.6274 -26.2158 -26.2158 -23.4559 -23.4559 -23.3042 -23.3042 -23.2661 -23.2661 -23.1074 -23.1074 -23.0406 -23.0406 -22.9642 -22.9642 -5.2750 -5.2750 -4.7832 -4.7832 -4.7675 -4.7675 13.8264 13.8264 16.3178 16.3178 16.4773 16.4773 16.5955 16.5955 16.7976 16.7976 17.0957 17.0957 17.2069 17.2069 19.2487 19.2487 19.9585 19.9585 20.3909 20.3909 20.5170 20.5170 20.8310 20.8310 21.6309 21.6309 21.8952 21.8952 22.0618 22.0618 23.0971 23.0971 23.7301 23.7301 25.3931 25.3931 25.5285 25.5285 25.7236 25.7236 25.9938 25.9938 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 0.1043 0.1043 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 ( 2893 PWs) bands (ev): -69.8724 -69.8724 -69.8467 -69.8467 -69.8394 -69.8394 -36.7437 -36.7437 -36.7229 -36.7229 -36.6490 -36.6490 -26.2173 -26.2173 -23.4240 -23.4240 -23.2916 -23.2916 -23.2389 -23.2389 -23.1300 -23.1300 -23.0730 -23.0730 -22.9868 -22.9868 -5.2856 -5.2856 -4.8020 -4.8020 -4.7749 -4.7749 14.6821 14.6821 16.6907 16.6907 16.8696 16.8696 17.0733 17.0733 17.2176 17.2176 17.6380 17.6380 17.9709 17.9709 18.9131 18.9131 19.1895 19.1895 19.3943 19.3943 20.0961 20.0961 20.7042 20.7042 21.0239 21.0239 21.4207 21.4207 21.7408 21.7408 22.1842 22.1842 23.3761 23.3761 24.8385 24.8385 25.1775 25.1775 25.5929 25.5929 25.9246 25.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2922 PWs) bands (ev): -69.8663 -69.8663 -69.8529 -69.8529 -69.8394 -69.8394 -36.7439 -36.7439 -36.7055 -36.7055 -36.6671 -36.6671 -26.2180 -26.2180 -23.4084 -23.4084 -23.2678 -23.2678 -23.2287 -23.2287 -23.1714 -23.1714 -23.0591 -23.0591 -23.0122 -23.0122 -5.2910 -5.2910 -4.8123 -4.8123 -4.7779 -4.7779 15.4347 15.4347 16.5480 16.5480 17.3019 17.3019 17.4806 17.4806 17.6793 17.6793 17.8249 17.8249 18.0356 18.0356 18.7323 18.7323 18.8301 18.8301 19.0750 19.0750 19.9170 19.9170 20.3052 20.3052 20.8738 20.8738 20.9684 20.9684 21.4651 21.4651 21.8647 21.8647 23.1322 23.1322 24.6206 24.6206 25.2025 25.2025 25.4390 25.4390 25.6410 25.6410 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 k = 0.1667 0.3333 0.3333 ( 2911 PWs) bands (ev): -69.8663 -69.8663 -69.8483 -69.8483 -69.8438 -69.8438 -36.7313 -36.7313 -36.7187 -36.7187 -36.6673 -36.6673 -26.2163 -26.2163 -23.4144 -23.4144 -23.3038 -23.3038 -23.2246 -23.2246 -23.1640 -23.1640 -23.0544 -23.0544 -22.9898 -22.9898 -5.2881 -5.2881 -4.8055 -4.8055 -4.7835 -4.7835 15.2574 15.2574 16.7766 16.7766 16.9785 16.9785 17.1672 17.1672 17.7608 17.7608 18.1020 18.1020 18.3353 18.3353 18.6532 18.6532 19.0132 19.0132 19.2718 19.2718 20.0747 20.0747 20.5097 20.5097 20.7594 20.7594 20.9263 20.9263 21.3196 21.3196 22.1385 22.1385 23.0675 23.0675 24.9552 24.9552 25.0693 25.0693 25.3291 25.3291 25.7643 25.7643 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2908 PWs) bands (ev): -69.8606 -69.8606 -69.8528 -69.8528 -69.8450 -69.8450 -36.7281 -36.7281 -36.7061 -36.7061 -36.6838 -36.6838 -26.2159 -26.2159 -23.4082 -23.4082 -23.3074 -23.3074 -23.2212 -23.2212 -23.1823 -23.1823 -23.0325 -23.0325 -23.0024 -23.0024 -5.2894 -5.2894 -4.8085 -4.8085 -4.7864 -4.7864 15.8169 15.8169 16.3914 16.3914 17.0572 17.0572 17.3500 17.3500 17.9469 17.9469 18.2634 18.2634 18.3272 18.3272 18.8876 18.8876 19.2277 19.2277 19.4172 19.4172 20.0015 20.0015 20.2829 20.2829 20.4946 20.4946 20.7185 20.7185 21.1873 21.1873 21.8511 21.8511 22.7061 22.7061 24.9488 24.9488 25.1824 25.1824 25.3037 25.3037 25.5771 25.5771 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 k = 0.1667-0.5000-0.5000 ( 2904 PWs) bands (ev): -69.8528 -69.8528 -69.8528 -69.8528 -69.8528 -69.8528 -36.7072 -36.7072 -36.7059 -36.7059 -36.7056 -36.7056 -26.2148 -26.2148 -23.4056 -23.4056 -23.3266 -23.3266 -23.2211 -23.2211 -23.1836 -23.1836 -23.0282 -23.0282 -22.9923 -22.9923 -5.2886 -5.2886 -4.8077 -4.8077 -4.7895 -4.7895 16.2549 16.2549 16.3358 16.3358 16.4612 16.4612 17.2708 17.2708 18.3245 18.3245 18.4601 18.4601 18.8023 18.8023 19.1779 19.1779 19.3940 19.3940 19.6926 19.6926 19.8739 19.8739 19.9381 19.9381 20.4481 20.4481 20.5112 20.5112 21.3558 21.3558 21.5185 21.5185 22.1981 22.1981 25.1552 25.1552 25.1613 25.1613 25.3242 25.3242 25.5535 25.5535 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 k = 0.3333 0.3333 0.3333 ( 2941 PWs) bands (ev): -69.8618 -69.8618 -69.8483 -69.8483 -69.8483 -69.8483 -36.7200 -36.7200 -36.7185 -36.7185 -36.6810 -36.6810 -26.2129 -26.2129 -23.4353 -23.4353 -23.3408 -23.3408 -23.2070 -23.2070 -23.1946 -23.1946 -23.0143 -23.0143 -22.9662 -22.9662 -5.2834 -5.2834 -4.8008 -4.8008 -4.7855 -4.7855 15.3424 15.3424 16.3469 16.3469 16.4218 16.4218 16.9112 16.9112 18.2979 18.2979 18.3209 18.3209 18.6191 18.6191 19.3215 19.3215 19.5222 19.5222 19.6619 19.6619 20.0737 20.0737 20.2070 20.2070 20.5437 20.5437 21.1217 21.1217 21.2864 21.2864 22.2412 22.2412 23.5705 23.5705 24.7340 24.7340 24.7913 24.7913 25.4113 25.4113 25.9499 25.9499 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 k = 0.3333 0.3333-0.5000 ( 2922 PWs) bands (ev): -69.8573 -69.8573 -69.8528 -69.8528 -69.8483 -69.8483 -36.7196 -36.7196 -36.7068 -36.7068 -36.6938 -36.6938 -26.2111 -26.2111 -23.4420 -23.4420 -23.3604 -23.3604 -23.2090 -23.2090 -23.1973 -23.1973 -22.9875 -22.9875 -22.9654 -22.9654 -5.2808 -5.2808 -4.7984 -4.7984 -4.7864 -4.7864 15.5849 15.5849 15.8960 15.8960 16.2447 16.2447 16.7981 16.7981 18.3288 18.3288 18.4471 18.4471 19.1189 19.1189 19.4244 19.4244 19.6354 19.6354 19.7229 19.7229 20.2724 20.2724 20.4577 20.4577 20.7408 20.7408 21.1269 21.1269 21.3329 21.3329 21.9963 21.9963 23.3410 23.3410 24.6547 24.6547 24.8746 24.8746 25.4236 25.4236 25.8864 25.8864 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 0.9351 0.9351 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 ( 2936 PWs) bands (ev): -69.8528 -69.8528 -69.8528 -69.8528 -69.8528 -69.8528 -36.7086 -36.7086 -36.7064 -36.7064 -36.7063 -36.7063 -26.2087 -26.2087 -23.4546 -23.4546 -23.3853 -23.3853 -23.2081 -23.2081 -23.1994 -23.1994 -22.9629 -22.9629 -22.9550 -22.9550 -5.2765 -5.2765 -4.7929 -4.7929 -4.7869 -4.7869 15.6682 15.6682 15.7310 15.7310 15.7416 15.7416 16.5991 16.5991 18.4498 18.4498 18.5331 18.5331 19.2962 19.2962 19.5116 19.5116 19.8062 19.8062 19.8219 19.8219 20.5517 20.5517 20.8331 20.8331 21.0527 21.0527 21.3987 21.3987 21.4424 21.4424 22.3001 22.3001 23.1157 23.1157 24.5548 24.5548 24.5631 24.5631 25.4786 25.4786 25.9597 25.9597 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 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -69.8527 -69.8527 -69.8527 -69.8527 -69.8527 -69.8527 -36.7089 -36.7089 -36.7062 -36.7062 -36.7062 -36.7062 -26.2056 -26.2056 -23.4748 -23.4748 -23.4099 -23.4099 -23.2044 -23.2044 -23.2044 -23.2044 -22.9374 -22.9374 -22.9374 -22.9374 -5.2702 -5.2702 -4.7853 -4.7853 -4.7853 -4.7853 15.4364 15.4364 15.4983 15.4983 15.4983 15.4983 16.3637 16.3637 18.4859 18.4859 18.4859 18.4859 19.2510 19.2510 19.7797 19.7797 19.7797 19.7797 19.9830 19.9830 20.8263 20.8263 20.8263 20.8263 21.6566 21.6566 22.3932 22.3932 22.3932 22.3932 23.2252 23.2252 23.3004 23.3004 23.6499 23.6499 23.6499 23.6499 25.4099 25.4099 26.1654 26.1654 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 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 the Fermi energy is 22.0326 ev ! total energy = -773.84506919 Ry Harris-Foulkes estimate = -773.84506919 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -146.75095270 Ry hartree contribution = 111.44447350 Ry xc contribution = -132.43615366 Ry ewald contribution = -606.10217211 Ry smearing contrib. (-TS) = -0.00026422 Ry convergence has been achieved in 9 iterations Writing output data file ScIr3.save init_run : 0.76s CPU 0.83s WALL ( 1 calls) electrons : 26.71s CPU 27.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.58s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 22.85s CPU 23.35s WALL ( 10 calls) sum_band : 3.18s CPU 3.27s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.67s CPU 0.69s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 420 calls) cegterg : 22.16s CPU 22.56s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.88s WALL ( 200 calls) addusdens : 0.35s CPU 0.37s WALL ( 10 calls) Called by *egterg: h_psi : 10.09s CPU 10.38s WALL ( 990 calls) s_psi : 1.12s CPU 1.10s WALL ( 990 calls) g_psi : 0.03s CPU 0.03s WALL ( 770 calls) cdiaghg : 9.14s CPU 9.24s WALL ( 950 calls) cegterg:over : 0.82s CPU 0.83s WALL ( 770 calls) cegterg:upda : 0.64s CPU 0.63s WALL ( 770 calls) cegterg:last : 0.20s CPU 0.21s WALL ( 200 calls) cdiaghg:chol : 0.62s CPU 0.53s WALL ( 950 calls) cdiaghg:inve : 0.38s CPU 0.35s WALL ( 950 calls) cdiaghg:para : 0.62s CPU 0.65s WALL ( 1900 calls) Called by h_psi: h_psi:vloc : 7.98s CPU 8.21s WALL ( 990 calls) h_psi:vnl : 2.08s CPU 2.14s WALL ( 990 calls) add_vuspsi : 1.13s CPU 1.15s WALL ( 990 calls) General routines calbec : 1.19s CPU 1.26s WALL ( 1190 calls) fft : 0.05s CPU 0.07s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 8.81s CPU 9.03s WALL ( 192300 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.60s CPU 4.88s WALL ( 192684 calls) PWSCF : 30.32s CPU 31.98s WALL This run was terminated on: 19:57:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=