Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:59:15 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 32 18 5 838 352 61 Max 34 19 6 841 369 66 Sum 1185 665 213 30215 12965 2301 bravais-lattice index = 14 lattice parameter (alat) = 6.0566 a.u. unit-cell volume = 222.1675 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 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)= 6.056572 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 30215 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12965 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 92, 36) NL pseudopotentials 0.05 Mb ( 46, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 839) G-vector shells 0.00 Mb ( 225) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 92, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 27.99728, renormalised to 28.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.7 total cpu time spent up to now is 6.1 secs total energy = -323.28304345 Ry Harris-Foulkes estimate = -323.30809878 Ry estimated scf accuracy < 0.04305837 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 4.1 total cpu time spent up to now is 7.9 secs total energy = -323.28679973 Ry Harris-Foulkes estimate = -323.29716181 Ry estimated scf accuracy < 0.01659556 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-05, avg # of iterations = 4.1 total cpu time spent up to now is 9.8 secs total energy = -323.28698928 Ry Harris-Foulkes estimate = -323.30046204 Ry estimated scf accuracy < 0.04831449 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-05, avg # of iterations = 3.4 total cpu time spent up to now is 11.2 secs total energy = -323.29366801 Ry Harris-Foulkes estimate = -323.29380270 Ry estimated scf accuracy < 0.00058320 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 4.5 total cpu time spent up to now is 13.0 secs total energy = -323.29381480 Ry Harris-Foulkes estimate = -323.29383850 Ry estimated scf accuracy < 0.00008774 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 1.3 total cpu time spent up to now is 14.0 secs total energy = -323.29381982 Ry Harris-Foulkes estimate = -323.29382282 Ry estimated scf accuracy < 0.00000697 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 4.6 total cpu time spent up to now is 15.9 secs total energy = -323.29382504 Ry Harris-Foulkes estimate = -323.29382625 Ry estimated scf accuracy < 0.00000776 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 16.9 secs total energy = -323.29382379 Ry Harris-Foulkes estimate = -323.29382519 Ry estimated scf accuracy < 0.00000336 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 4.1 total cpu time spent up to now is 18.4 secs total energy = -323.29382478 Ry Harris-Foulkes estimate = -323.29382497 Ry estimated scf accuracy < 0.00000086 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 1.1 total cpu time spent up to now is 19.4 secs total energy = -323.29382476 Ry Harris-Foulkes estimate = -323.29382482 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-10, avg # of iterations = 4.2 total cpu time spent up to now is 21.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -73.7795 -73.7795 -40.6174 -40.6174 -30.9032 -30.9032 -27.0820 -27.0820 -27.0820 -27.0820 -9.7789 -9.7789 -9.2614 -9.2614 -9.2614 -9.2614 10.2535 10.2535 13.1894 13.1894 13.1894 13.1894 16.1569 16.1569 16.1569 16.1569 16.7894 16.7894 20.5534 20.5534 20.5534 20.5534 22.5826 22.5826 22.5826 22.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 1619 PWs) bands (ev): -73.7793 -73.7793 -40.6191 -40.6191 -30.9005 -30.9005 -27.0886 -27.0886 -27.0807 -27.0807 -9.7934 -9.7934 -9.2926 -9.2926 -9.2607 -9.2607 10.5598 10.5598 13.3064 13.3064 13.3943 13.3943 16.0893 16.0893 16.1760 16.1760 16.7762 16.7762 20.2733 20.2733 20.6148 20.6148 21.8600 21.8600 22.0549 22.0549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 1611 PWs) bands (ev): -73.7786 -73.7786 -40.6223 -40.6223 -30.8939 -30.8939 -27.1040 -27.1040 -27.0773 -27.0773 -9.8361 -9.8361 -9.3570 -9.3570 -9.2585 -9.2585 11.3932 11.3932 13.6234 13.6234 13.9349 13.9349 15.9364 15.9364 16.1682 16.1682 16.8285 16.8285 19.5754 19.5754 20.4402 20.4402 20.8915 20.8915 21.0426 21.0426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 1610 PWs) bands (ev): -73.7780 -73.7780 -40.6255 -40.6255 -30.8872 -30.8872 -27.1193 -27.1193 -27.0740 -27.0740 -9.8913 -9.8913 -9.4068 -9.4068 -9.2564 -9.2564 12.4243 12.4243 14.0054 14.0054 14.6331 14.6331 15.7725 15.7725 16.1132 16.1132 16.9862 16.9862 18.8129 18.8129 19.4696 19.4696 20.1361 20.1361 20.3054 20.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1622 PWs) bands (ev): -73.7777 -73.7777 -40.6269 -40.6269 -30.8845 -30.8845 -27.1256 -27.1256 -27.0726 -27.0726 -9.9178 -9.9178 -9.4235 -9.4235 -9.2555 -9.2555 12.9351 12.9351 14.1921 14.1921 15.1680 15.1680 15.5871 15.5871 16.0910 16.0910 17.0800 17.0800 18.4577 18.4577 18.7144 18.7144 19.8374 19.8374 20.0425 20.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 1623 PWs) bands (ev): -73.7791 -73.7791 -40.6205 -40.6205 -30.8974 -30.8974 -27.0921 -27.0921 -27.0831 -27.0831 -9.8056 -9.8056 -9.3084 -9.3084 -9.2736 -9.2736 10.8517 10.8517 13.4505 13.4505 13.5610 13.5610 16.0047 16.0047 16.1122 16.1122 16.7778 16.7778 20.2549 20.2549 20.5317 20.5317 21.2524 21.2524 21.4870 21.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 1617 PWs) bands (ev): -73.7784 -73.7784 -40.6236 -40.6236 -30.8899 -30.8899 -27.1071 -27.1071 -27.0819 -27.0819 -9.8427 -9.8427 -9.3666 -9.3666 -9.2747 -9.2747 11.6356 11.6356 13.7427 13.7427 14.0778 14.0778 15.8263 15.8263 15.9742 15.9742 16.7595 16.7595 19.7839 19.7839 20.2027 20.2027 20.7210 20.7210 20.8316 20.8316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 1616 PWs) bands (ev): -73.7777 -73.7777 -40.6267 -40.6267 -30.8825 -30.8825 -27.1232 -27.1232 -27.0797 -27.0797 -9.8920 -9.8920 -9.4155 -9.4155 -9.2712 -9.2712 12.5831 12.5831 14.0853 14.0853 14.5925 14.5925 15.6791 15.6791 16.0408 16.0408 16.6904 16.6904 19.1190 19.1190 19.3759 19.3759 20.4014 20.4014 20.5760 20.5760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 1612 PWs) bands (ev): -73.7774 -73.7774 -40.6280 -40.6280 -30.8794 -30.8794 -27.1298 -27.1298 -27.0787 -27.0787 -9.9158 -9.9158 -9.4320 -9.4320 -9.2696 -9.2696 13.0528 13.0528 14.2825 14.2825 14.6603 14.6603 15.6628 15.6628 16.3676 16.3676 16.6535 16.6535 18.5519 18.5519 18.9564 18.9564 20.1677 20.1677 20.5399 20.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1608 PWs) bands (ev): -73.7777 -73.7777 -40.6265 -40.6265 -30.8805 -30.8805 -27.1196 -27.1196 -27.0879 -27.0879 -9.8652 -9.8652 -9.4054 -9.4054 -9.2901 -9.2901 12.2301 12.2301 13.9147 13.9147 14.5736 14.5736 15.5810 15.5810 15.7366 15.7366 16.4847 16.4847 19.7633 19.7633 20.0888 20.0888 20.5318 20.5318 20.8543 20.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 1621 PWs) bands (ev): -73.7770 -73.7770 -40.6297 -40.6297 -30.8710 -30.8710 -27.1361 -27.1361 -27.0898 -27.0898 -9.8989 -9.8989 -9.4477 -9.4477 -9.2895 -9.2895 12.8233 12.8233 13.9455 13.9455 14.9899 14.9899 15.3833 15.3833 16.0188 16.0188 16.3881 16.3881 19.2294 19.2294 19.9909 19.9909 20.5334 20.5334 21.2561 21.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1624 PWs) bands (ev): -73.7768 -73.7768 -40.6310 -40.6310 -30.8671 -30.8671 -27.1434 -27.1434 -27.0901 -27.0901 -9.9164 -9.9164 -9.4629 -9.4629 -9.2876 -9.2876 13.0826 13.0826 13.8818 13.8818 15.0028 15.0028 15.3957 15.3957 15.9199 15.9199 17.3275 17.3275 18.4099 18.4099 19.9052 19.9052 20.4665 20.4665 21.6109 21.6109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 1606 PWs) bands (ev): -73.7763 -73.7763 -40.6325 -40.6325 -30.8594 -30.8594 -27.1532 -27.1532 -27.0956 -27.0956 -9.9156 -9.9156 -9.4849 -9.4849 -9.2912 -9.2912 12.9136 12.9136 13.5729 13.5729 15.0482 15.0482 15.4394 15.4394 16.3407 16.3407 16.8938 16.8938 19.4442 19.4442 20.0644 20.0644 20.6684 20.6684 22.0139 22.0139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 1614 PWs) bands (ev): -73.7761 -73.7761 -40.6338 -40.6338 -30.8546 -30.8546 -27.1611 -27.1611 -27.0972 -27.0972 -9.9261 -9.9261 -9.4991 -9.4991 -9.2895 -9.2895 12.9409 12.9409 13.3958 13.3958 14.9389 14.9389 15.3036 15.3036 16.6750 16.6750 18.3338 18.3338 18.4129 18.4129 20.0838 20.0838 20.7994 20.7994 22.4958 22.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1628 PWs) bands (ev): -73.7759 -73.7759 -40.6351 -40.6351 -30.8495 -30.8495 -27.1693 -27.1693 -27.0994 -27.0994 -9.9335 -9.9335 -9.5132 -9.5132 -9.2877 -9.2877 12.8660 12.8660 13.2216 13.2216 14.8042 14.8042 15.1513 15.1513 17.9368 17.9368 18.5494 18.5494 18.5705 18.5705 19.3862 19.3862 21.1046 21.1046 22.6276 22.6276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 1623 PWs) bands (ev): -73.7788 -73.7788 -40.6218 -40.6218 -30.8941 -30.8941 -27.0935 -27.0935 -27.0881 -27.0881 -9.8161 -9.8161 -9.3124 -9.3124 -9.2971 -9.2971 11.1362 11.1362 13.6498 13.6498 13.6603 13.6603 15.9207 15.9207 16.0036 16.0036 16.7131 16.7131 20.3454 20.3454 20.4181 20.4181 20.6896 20.6896 21.9345 21.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 1619 PWs) bands (ev): -73.7781 -73.7781 -40.6249 -40.6249 -30.8859 -30.8859 -27.1088 -27.1088 -27.0881 -27.0881 -9.8490 -9.8490 -9.3702 -9.3702 -9.2970 -9.2970 11.8925 11.8925 13.9023 13.9023 14.1696 14.1696 15.7127 15.7127 15.8283 15.8283 16.5277 16.5277 19.9728 19.9728 20.2558 20.2558 20.6533 20.6533 20.9736 20.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 1618 PWs) bands (ev): -73.7774 -73.7774 -40.6280 -40.6280 -30.8778 -30.8778 -27.1258 -27.1258 -27.0864 -27.0864 -9.8937 -9.8937 -9.4203 -9.4203 -9.2911 -9.2911 12.7920 12.7920 14.1853 14.1853 14.5490 14.5490 15.5060 15.5060 16.0156 16.0156 16.4147 16.4147 19.3925 19.3925 19.5774 19.5774 20.2472 20.2472 20.9907 20.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 1606 PWs) bands (ev): -73.7771 -73.7771 -40.6292 -40.6292 -30.8745 -30.8745 -27.1328 -27.1328 -27.0855 -27.0855 -9.9155 -9.9155 -9.4371 -9.4371 -9.2885 -9.2885 13.2523 13.2523 14.2981 14.2981 14.5142 14.5142 15.4333 15.4333 16.2779 16.2779 16.7294 16.7294 18.5474 18.5474 19.3173 19.3173 19.9977 19.9977 21.2915 21.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 1607 PWs) bands (ev): -73.7774 -73.7774 -40.6278 -40.6278 -30.8763 -30.8763 -27.1192 -27.1192 -27.0964 -27.0964 -9.8706 -9.8706 -9.4012 -9.4012 -9.3206 -9.3206 12.5223 12.5223 14.1079 14.1079 14.5815 14.5815 15.4462 15.4462 15.6405 15.6405 16.1197 16.1197 20.1061 20.1061 20.3181 20.3181 20.5793 20.5793 21.0361 21.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 1611 PWs) bands (ev): -73.7767 -73.7767 -40.6308 -40.6308 -30.8666 -30.8666 -27.1361 -27.1361 -27.0982 -27.0982 -9.9030 -9.9030 -9.4454 -9.4454 -9.3190 -9.3190 13.1362 13.1362 14.0898 14.0898 14.8654 14.8654 15.2794 15.2794 15.8061 15.8061 16.2963 16.2963 19.4424 19.4424 20.1330 20.1330 20.4349 20.4349 21.6892 21.6892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 1618 PWs) bands (ev): -73.7765 -73.7765 -40.6322 -40.6322 -30.8625 -30.8625 -27.1437 -27.1437 -27.0983 -27.0983 -9.9198 -9.9198 -9.4619 -9.4619 -9.3164 -9.3164 13.4093 13.4093 13.9638 13.9638 14.8512 14.8512 15.2668 15.2668 15.7728 15.7728 17.3548 17.3548 18.4337 18.4337 20.0840 20.0840 20.2055 20.2055 22.2536 22.2536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 1612 PWs) bands (ev): -73.7761 -73.7761 -40.6338 -40.6338 -30.8552 -30.8552 -27.1520 -27.1520 -27.1043 -27.1043 -9.9216 -9.9216 -9.4822 -9.4822 -9.3246 -9.3246 13.2592 13.2592 13.7256 13.7256 14.9398 14.9398 15.3138 15.3138 16.2700 16.2700 16.7494 16.7494 19.4431 19.4431 19.8859 19.8859 20.8693 20.8693 22.3364 22.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 1622 PWs) bands (ev): -73.7758 -73.7758 -40.6351 -40.6351 -30.8505 -30.8505 -27.1597 -27.1597 -27.1058 -27.1058 -9.9326 -9.9326 -9.4974 -9.4974 -9.3236 -9.3236 13.2917 13.2917 13.5465 13.5465 14.8487 14.8487 15.2106 15.2106 16.5817 16.5817 18.1647 18.1647 18.3651 18.3651 19.7943 19.7943 20.9917 20.9917 22.4828 22.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 1616 PWs) bands (ev): -73.7755 -73.7755 -40.6362 -40.6362 -30.8455 -30.8455 -27.1674 -27.1674 -27.1078 -27.1078 -9.9409 -9.9409 -9.5121 -9.5121 -9.3229 -9.3229 13.2210 13.2210 13.3902 13.3902 14.7448 14.7448 15.0804 15.0804 17.9517 17.9517 18.1794 18.1794 18.6385 18.6385 18.9582 18.9582 21.2748 21.2748 22.6414 22.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 1607 PWs) bands (ev): -73.7767 -73.7767 -40.6307 -40.6307 -30.8661 -30.8661 -27.1202 -27.1202 -27.1148 -27.1148 -9.8893 -9.8893 -9.3964 -9.3964 -9.3823 -9.3823 13.2418 13.2418 14.5061 14.5061 14.5853 14.5853 15.2328 15.2328 15.5282 15.5282 15.5779 15.5779 20.2083 20.2083 20.3569 20.3569 21.2826 21.2826 21.2889 21.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 1611 PWs) bands (ev): -73.7761 -73.7761 -40.6337 -40.6337 -30.8559 -30.8559 -27.1381 -27.1381 -27.1163 -27.1163 -9.9174 -9.9174 -9.4468 -9.4468 -9.3780 -9.3780 13.8151 13.8151 14.4121 14.4121 14.5844 14.5844 15.2099 15.2099 15.4387 15.4387 16.2383 16.2383 19.5564 19.5564 20.0318 20.0318 20.9351 20.9351 21.9638 21.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1622 PWs) bands (ev): -73.7758 -73.7758 -40.6351 -40.6351 -30.8516 -30.8516 -27.1465 -27.1465 -27.1159 -27.1159 -9.9321 -9.9321 -9.4670 -9.4670 -9.3736 -9.3736 13.9272 13.9272 14.3037 14.3037 14.5686 14.5686 15.1801 15.1801 15.4856 15.4856 17.4676 17.4676 18.4035 18.4035 19.8642 19.8642 20.8440 20.8440 22.2965 22.2965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 1614 PWs) bands (ev): -73.7754 -73.7754 -40.6367 -40.6367 -30.8451 -30.8451 -27.1491 -27.1491 -27.1253 -27.1253 -9.9395 -9.9395 -9.4755 -9.4755 -9.4006 -9.4006 13.9502 13.9502 14.2558 14.2558 14.7662 14.7662 15.1002 15.1002 16.0903 16.0903 16.4841 16.4841 19.3302 19.3302 19.6218 19.6218 21.4409 21.4409 22.1685 22.1685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 1618 PWs) bands (ev): -73.7752 -73.7752 -40.6379 -40.6379 -30.8406 -30.8406 -27.1564 -27.1564 -27.1263 -27.1263 -9.9514 -9.9514 -9.4934 -9.4934 -9.4009 -9.4009 13.8632 13.8632 14.2012 14.2012 14.7398 14.7398 15.0553 15.0553 16.3283 16.3283 17.7364 17.7364 18.3437 18.3437 19.4522 19.4522 21.5285 21.5285 22.4618 22.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1596 PWs) bands (ev): -73.7748 -73.7748 -40.6389 -40.6389 -30.8360 -30.8360 -27.1629 -27.1629 -27.1281 -27.1281 -9.9618 -9.9618 -9.5096 -9.5096 -9.4038 -9.4038 13.7935 13.7935 14.1160 14.1160 14.7332 14.7332 14.9317 14.9317 17.5355 17.5355 17.9840 17.9840 18.2172 18.2172 18.7071 18.7071 21.7545 21.7545 22.6737 22.6737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9631 0.9631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 1610 PWs) bands (ev): -73.7747 -73.7747 -40.6395 -40.6395 -30.8349 -30.8349 -27.1462 -27.1462 -27.1462 -27.1462 -9.9638 -9.9638 -9.4693 -9.4693 -9.4682 -9.4682 14.1196 14.1196 14.4026 14.4026 14.9051 14.9051 15.6822 15.6822 16.1917 16.1917 16.3566 16.3566 19.0139 19.0139 19.3013 19.3013 22.1394 22.1394 22.1849 22.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 1610 PWs) bands (ev): -73.7745 -73.7745 -40.6407 -40.6407 -30.8307 -30.8307 -27.1548 -27.1548 -27.1450 -27.1450 -9.9761 -9.9761 -9.4944 -9.4944 -9.4659 -9.4659 14.1079 14.1079 14.3619 14.3619 14.8542 14.8542 15.8361 15.8361 16.2050 16.2050 17.4490 17.4490 18.2924 18.2924 19.0806 19.0806 22.1733 22.1733 22.5382 22.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0938 0.0938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 1604 PWs) bands (ev): -73.7742 -73.7742 -40.6419 -40.6419 -30.8265 -30.8265 -27.1585 -27.1585 -27.1483 -27.1483 -9.9883 -9.9883 -9.5072 -9.5072 -9.4779 -9.4779 14.1631 14.1631 14.3158 14.3158 14.8416 14.8416 15.8650 15.8650 17.0756 17.0756 17.6333 17.6333 18.0408 18.0408 18.5839 18.5839 22.3853 22.3853 22.7059 22.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1640 PWs) bands (ev): -73.7740 -73.7740 -40.6434 -40.6434 -30.8226 -30.8226 -27.1568 -27.1568 -27.1568 -27.1568 -10.0014 -10.0014 -9.5065 -9.5065 -9.5065 -9.5065 14.2803 14.2803 14.2803 14.2803 14.8466 14.8466 16.5563 16.5563 17.4268 17.4268 17.4268 17.4268 18.0577 18.0577 18.0577 18.0577 22.6725 22.6725 22.7193 22.7193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.2616 ev ! total energy = -323.29382481 Ry Harris-Foulkes estimate = -323.29382481 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -78.60699252 Ry hartree contribution = 52.72950940 Ry xc contribution = -55.82485942 Ry ewald contribution = -241.59145949 Ry smearing contrib. (-TS) = -0.00002278 Ry convergence has been achieved in 11 iterations Writing output data file ScIr.save init_run : 0.64s CPU 0.71s WALL ( 1 calls) electrons : 17.31s CPU 17.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.35s CPU 0.38s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.33s CPU 14.77s WALL ( 12 calls) sum_band : 2.51s CPU 2.61s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.42s CPU 0.44s WALL ( 12 calls) mix_rho : 0.01s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 875 calls) cegterg : 13.93s CPU 14.24s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.84s WALL ( 420 calls) addusdens : 0.26s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 7.02s CPU 7.27s WALL ( 1827 calls) s_psi : 0.26s CPU 0.35s WALL ( 1827 calls) g_psi : 0.02s CPU 0.01s WALL ( 1372 calls) cdiaghg : 6.03s CPU 5.89s WALL ( 1757 calls) cegterg:over : 0.25s CPU 0.35s WALL ( 1372 calls) cegterg:upda : 0.24s CPU 0.25s WALL ( 1372 calls) cegterg:last : 0.08s CPU 0.11s WALL ( 420 calls) cdiaghg:chol : 0.30s CPU 0.30s WALL ( 1757 calls) cdiaghg:inve : 0.12s CPU 0.12s WALL ( 1757 calls) cdiaghg:para : 0.34s CPU 0.37s WALL ( 3514 calls) Called by h_psi: h_psi:vloc : 6.12s CPU 6.39s WALL ( 1827 calls) h_psi:vnl : 0.89s CPU 0.87s WALL ( 1827 calls) add_vuspsi : 0.46s CPU 0.47s WALL ( 1827 calls) General routines calbec : 0.56s CPU 0.53s WALL ( 2247 calls) fft : 0.05s CPU 0.06s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 6.84s CPU 7.14s WALL ( 189376 calls) interpolate : 0.02s CPU 0.02s WALL ( 96 calls) Parallel routines fft_scatter : 3.74s CPU 3.95s WALL ( 189838 calls) PWSCF : 20.51s CPU 22.57s WALL This run was terminated on: 19:59:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=