Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:48:16 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 29 17 5 716 329 57 Max 31 18 6 720 344 62 Sum 1057 641 197 25821 12149 2109 bravais-lattice index = 14 lattice parameter (alat) = 6.0471 a.u. unit-cell volume = 221.1294 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 6.047123 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c 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 1233 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 In 13.00 114.81800 In( 1.00) Rh 17.00 102.90550 Rh( 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: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12149 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 94, 38) NL pseudopotentials 0.05 Mb ( 47, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 717) G-vector shells 0.00 Mb ( 179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 94, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 29.99658, renormalised to 30.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 4.0 secs total energy = -366.42703436 Ry Harris-Foulkes estimate = -366.80200914 Ry estimated scf accuracy < 0.44472650 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 2.4 total cpu time spent up to now is 5.6 secs total energy = -366.35223733 Ry Harris-Foulkes estimate = -367.12562378 Ry estimated scf accuracy < 2.18968568 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 2.1 total cpu time spent up to now is 6.9 secs total energy = -366.70259845 Ry Harris-Foulkes estimate = -366.70430900 Ry estimated scf accuracy < 0.00360684 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 3.4 total cpu time spent up to now is 8.6 secs total energy = -366.70364863 Ry Harris-Foulkes estimate = -366.70384186 Ry estimated scf accuracy < 0.00031572 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.5 total cpu time spent up to now is 10.0 secs total energy = -366.70372012 Ry Harris-Foulkes estimate = -366.70372636 Ry estimated scf accuracy < 0.00001120 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 2.2 total cpu time spent up to now is 11.4 secs total energy = -366.70372195 Ry Harris-Foulkes estimate = -366.70372306 Ry estimated scf accuracy < 0.00000182 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -366.70372226 Ry Harris-Foulkes estimate = -366.70372227 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-11, avg # of iterations = 3.0 total cpu time spent up to now is 14.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1503 PWs) bands (ev): -59.7926 -59.7926 -30.3998 -30.3998 -26.5031 -26.5031 -26.5031 -26.5031 3.0676 3.0676 3.0676 3.0676 3.9429 3.9429 3.9429 3.9429 4.1847 4.1847 7.9412 7.9412 14.9837 14.9837 14.9837 14.9837 17.0677 17.0677 17.0677 17.0677 17.3206 17.3206 22.4486 22.4486 23.2397 23.2397 23.2397 23.2397 29.3234 29.3234 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 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 1507 PWs) bands (ev): -59.7921 -59.7921 -30.4020 -30.4020 -26.5101 -26.5101 -26.5023 -26.5023 3.0740 3.0740 3.1026 3.1026 3.9456 3.9456 3.9529 3.9529 4.1753 4.1753 8.2073 8.2073 14.9829 14.9829 15.0096 15.0096 16.7944 16.7944 16.9132 16.9132 17.1954 17.1954 21.5467 21.5467 23.3533 23.3533 23.8314 23.8314 29.6184 29.6185 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 1514 PWs) bands (ev): -59.7908 -59.7908 -30.4074 -30.4074 -26.5271 -26.5271 -26.5005 -26.5005 3.0895 3.0895 3.1721 3.1721 3.9489 3.9489 3.9908 3.9908 4.1565 4.1565 8.9978 8.9978 14.8204 14.8204 14.9807 14.9807 16.2513 16.2513 16.4284 16.4284 17.1175 17.1175 19.5464 19.5464 24.8149 24.8149 25.3381 25.3381 29.2920 29.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1522 PWs) bands (ev): -59.7896 -59.7896 -30.4127 -30.4127 -26.5439 -26.5439 -26.4986 -26.4986 3.1039 3.1039 3.2197 3.2197 3.9468 3.9468 4.0506 4.0506 4.1444 4.1444 10.2752 10.2752 13.7380 13.7380 14.9773 14.9773 15.8115 15.8115 16.0079 16.0079 17.0741 17.0741 18.5661 18.5661 26.8387 26.8387 27.3815 27.3815 28.7627 28.7627 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 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1510 PWs) bands (ev): -59.7890 -59.7890 -30.4150 -30.4150 -26.5507 -26.5507 -26.4978 -26.4978 3.1100 3.1100 3.2333 3.2333 3.9445 3.9445 4.0818 4.0818 4.1418 4.1418 11.7280 11.7280 12.2030 12.2030 14.9755 14.9755 15.6533 15.6533 15.8523 15.8523 17.0578 17.0578 18.4284 18.4284 28.5534 28.5534 28.7536 28.7536 29.4164 29.4164 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 0.1234 0.1234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 1502 PWs) bands (ev): -59.7916 -59.7916 -30.4042 -30.4042 -26.5132 -26.5132 -26.5054 -26.5054 3.0925 3.0925 3.1216 3.1216 3.9495 3.9495 3.9587 3.9587 4.1624 4.1624 8.4706 8.4706 14.9994 14.9994 15.0542 15.0542 16.5413 16.5413 16.7715 16.7715 17.0902 17.0902 21.8944 21.8944 22.2916 22.2916 24.1231 24.1231 29.6431 29.6431 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 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 1512 PWs) bands (ev): -59.7903 -59.7903 -30.4094 -30.4094 -26.5285 -26.5285 -26.5049 -26.5049 3.1081 3.1081 3.1787 3.1787 3.9503 3.9503 3.9949 3.9949 4.1362 4.1362 9.2472 9.2472 14.8596 14.8596 15.0727 15.0727 16.0701 16.0701 16.3946 16.3946 17.0176 17.0176 19.9173 19.9173 23.3628 23.3628 25.4603 25.4603 29.2397 29.2397 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 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 1523 PWs) bands (ev): -59.7890 -59.7890 -30.4147 -30.4147 -26.5449 -26.5449 -26.5031 -26.5031 3.1184 3.1184 3.2159 3.2159 3.9439 3.9439 4.0557 4.0557 4.1189 4.1189 10.4844 10.4844 13.8391 13.8391 15.0996 15.0996 15.8341 15.8341 16.0651 16.0651 16.9932 16.9932 18.6797 18.6797 24.9241 24.9241 27.3252 27.3252 28.5172 28.5172 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 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 1520 PWs) bands (ev): -59.7885 -59.7885 -30.4169 -30.4169 -26.5517 -26.5517 -26.5023 -26.5023 3.1224 3.1224 3.2249 3.2249 3.9396 3.9396 4.0844 4.0844 4.1174 4.1174 11.7619 11.7619 12.5210 12.5210 15.1202 15.1202 15.7342 15.7342 15.9382 15.9382 16.9864 16.9864 18.4224 18.4224 26.1383 26.1383 27.5378 27.5378 29.0111 29.0113 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 0.1797 0.1797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1526 PWs) bands (ev): -59.7891 -59.7891 -30.4144 -30.4144 -26.5369 -26.5369 -26.5105 -26.5105 3.1292 3.1292 3.1957 3.1957 3.9537 3.9537 4.0157 4.0157 4.1011 4.1011 9.9655 9.9655 14.7720 14.7720 15.2909 15.2909 15.7642 15.7642 16.3627 16.3627 16.8551 16.8551 20.2069 20.2069 21.6189 21.6189 26.4319 26.4319 28.2461 28.2461 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 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 1528 PWs) bands (ev): -59.7878 -59.7878 -30.4194 -30.4194 -26.5502 -26.5502 -26.5112 -26.5112 3.1342 3.1342 3.1999 3.1999 3.9443 3.9443 4.0251 4.0251 4.1243 4.1243 11.0404 11.0404 14.1305 14.1305 15.4070 15.4070 15.8436 15.8436 16.2554 16.2554 16.8131 16.8131 18.8829 18.8829 22.5313 22.5313 26.3040 26.3040 27.8014 27.8014 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 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1526 PWs) bands (ev): -59.7873 -59.7873 -30.4215 -30.4215 -26.5562 -26.5562 -26.5108 -26.5108 3.1345 3.1345 3.1961 3.1961 3.9361 3.9361 4.0207 4.0207 4.1550 4.1550 11.8817 11.8817 13.4047 13.4047 15.4836 15.4836 15.8881 15.8881 16.1819 16.1819 16.8238 16.8238 18.3654 18.3654 23.6601 23.6601 24.8485 24.8485 28.7577 28.7577 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 0.9352 0.9352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 1526 PWs) bands (ev): -59.7865 -59.7865 -30.4242 -30.4242 -26.5595 -26.5595 -26.5150 -26.5150 3.1331 3.1331 3.1697 3.1697 3.9440 3.9440 3.9654 3.9654 4.1985 4.1985 11.7202 11.7202 14.4789 14.4789 15.7068 15.7068 15.9091 15.9091 16.4446 16.4446 16.6735 16.6735 18.6016 18.6016 21.5236 21.5236 24.1188 24.1188 28.2677 28.2677 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 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 1536 PWs) bands (ev): -59.7860 -59.7860 -30.4262 -30.4262 -26.5643 -26.5643 -26.5156 -26.5156 3.1297 3.1297 3.1526 3.1526 3.9316 3.9316 3.9518 3.9518 4.2387 4.2387 12.0705 12.0705 14.6067 14.6067 15.8662 15.8662 15.9935 15.9935 16.4525 16.4525 16.6767 16.6767 18.1363 18.1363 21.9219 21.9219 22.8058 22.8058 28.4613 28.4613 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 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1516 PWs) bands (ev): -59.7854 -59.7854 -30.4281 -30.4281 -26.5686 -26.5686 -26.5166 -26.5166 3.1249 3.1249 3.1313 3.1313 3.9153 3.9153 3.9392 3.9392 4.2819 4.2819 12.1760 12.1760 15.3602 15.3602 15.9799 15.9799 16.0738 16.0738 16.5300 16.5300 16.6381 16.6381 17.8555 17.8555 21.2879 21.2879 22.0128 22.0128 28.3260 28.3261 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 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 1511 PWs) bands (ev): -59.7911 -59.7911 -30.4063 -30.4063 -26.5128 -26.5128 -26.5119 -26.5119 3.1188 3.1188 3.1289 3.1289 3.9582 3.9582 3.9597 3.9597 4.1460 4.1460 8.7279 8.7279 15.0627 15.0627 15.0807 15.0807 16.3679 16.3679 16.7308 16.7308 16.8459 16.8459 22.2473 22.2473 22.7020 22.7020 22.7486 22.7486 31.0977 31.0980 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 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 1520 PWs) bands (ev): -59.7898 -59.7898 -30.4115 -30.4115 -26.5290 -26.5290 -26.5102 -26.5102 3.1294 3.1294 3.1812 3.1812 3.9558 3.9558 3.9999 3.9999 4.1128 4.1128 9.4840 9.4840 14.9547 14.9547 15.1243 15.1243 16.0479 16.0479 16.2881 16.2881 16.8268 16.8268 20.3074 20.3074 23.4571 23.4571 23.9292 23.9292 30.3894 30.3894 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 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 1519 PWs) bands (ev): -59.7885 -59.7885 -30.4166 -30.4166 -26.5455 -26.5455 -26.5081 -26.5081 3.1346 3.1346 3.2122 3.2122 3.9459 3.9459 4.0654 4.0654 4.0913 4.0913 10.6742 10.6742 13.9703 13.9703 15.1947 15.1947 15.6831 15.6831 16.2822 16.2822 16.8833 16.8833 18.8603 18.8603 24.7994 24.7994 25.4409 25.4409 28.9546 28.9546 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 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 1518 PWs) bands (ev): -59.7880 -59.7880 -30.4188 -30.4188 -26.5522 -26.5522 -26.5073 -26.5073 3.1363 3.1363 3.2183 3.2183 3.9396 3.9396 4.0819 4.0819 4.1031 4.1031 11.8125 11.8125 12.8077 12.8077 15.2602 15.2602 15.4791 15.4791 16.3598 16.3598 16.9030 16.9030 18.4524 18.4524 25.9901 25.9901 26.4007 26.4007 27.3159 27.3159 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 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 1527 PWs) bands (ev): -59.7886 -59.7886 -30.4164 -30.4164 -26.5359 -26.5359 -26.5173 -26.5173 3.1522 3.1522 3.1936 3.1936 3.9694 3.9694 4.0203 4.0203 4.0745 4.0745 10.1669 10.1669 14.9337 14.9337 15.2616 15.2616 15.8624 15.8624 16.2760 16.2760 16.6107 16.6107 20.7533 20.7533 21.7118 21.7118 24.5302 24.5302 28.7380 28.7380 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 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 1526 PWs) bands (ev): -59.7873 -59.7873 -30.4214 -30.4214 -26.5496 -26.5496 -26.5175 -26.5175 3.1522 3.1522 3.1991 3.1991 3.9573 3.9573 4.0196 4.0196 4.1171 4.1171 11.1876 11.1876 14.2855 14.2855 15.2763 15.2763 15.7364 15.7364 16.5232 16.5232 16.7533 16.7533 19.2335 19.2335 22.5989 22.5989 25.6557 25.6557 26.5067 26.5067 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 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 1522 PWs) bands (ev): -59.7867 -59.7867 -30.4235 -30.4235 -26.5558 -26.5558 -26.5169 -26.5169 3.1496 3.1496 3.1967 3.1967 3.9443 3.9443 4.0173 4.0173 4.1531 4.1531 11.9696 11.9696 13.5826 13.5826 15.2595 15.2595 15.6557 15.6557 16.7075 16.7075 17.0013 17.0013 18.4879 18.4879 23.5930 23.5930 25.0669 25.0669 26.4794 26.4794 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 1530 PWs) bands (ev): -59.7860 -59.7860 -30.4262 -30.4262 -26.5586 -26.5586 -26.5217 -26.5217 3.1497 3.1497 3.1753 3.1753 3.9464 3.9464 3.9792 3.9792 4.1963 4.1963 11.8405 11.8405 14.5202 14.5202 15.2296 15.2296 15.8440 15.8440 16.8278 16.8278 16.9592 16.9592 19.1055 19.1055 21.4252 21.4252 24.2233 24.2233 26.3584 26.3584 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 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 1536 PWs) bands (ev): -59.7855 -59.7855 -30.4282 -30.4282 -26.5635 -26.5635 -26.5223 -26.5223 3.1445 3.1445 3.1625 3.1625 3.9246 3.9246 3.9791 3.9791 4.2379 4.2379 12.1951 12.1951 14.5501 14.5501 15.1646 15.1646 15.8284 15.8284 16.9822 16.9822 17.5096 17.5096 18.3697 18.3697 21.7584 21.7584 22.9383 22.9383 26.8529 26.8529 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 0.9136 0.9136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 1536 PWs) bands (ev): -59.7850 -59.7850 -30.4302 -30.4302 -26.5677 -26.5677 -26.5235 -26.5235 3.1398 3.1398 3.1444 3.1444 3.9036 3.9036 3.9760 3.9760 4.2817 4.2817 12.3173 12.3173 15.1161 15.1161 15.1254 15.1254 15.6709 15.6709 17.7119 17.7119 17.7136 17.7136 17.9152 17.9152 21.0537 21.0537 22.0299 22.0299 27.1315 27.1315 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 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 1520 PWs) bands (ev): -59.7873 -59.7873 -30.4213 -30.4213 -26.5340 -26.5340 -26.5330 -26.5330 3.1843 3.1843 3.1882 3.1882 4.0085 4.0085 4.0242 4.0242 4.0437 4.0437 10.7479 10.7479 15.0445 15.0445 15.1482 15.1482 16.0352 16.0352 16.3286 16.3286 16.3683 16.3683 21.8816 21.8816 22.0431 22.0431 22.0882 22.0882 28.8016 28.8016 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 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 1517 PWs) bands (ev): -59.7860 -59.7860 -30.4262 -30.4262 -26.5496 -26.5496 -26.5311 -26.5311 3.1713 3.1713 3.1973 3.1973 3.9552 3.9552 4.0399 4.0399 4.1268 4.1268 11.6057 11.6057 14.5235 14.5235 14.8494 14.8494 16.0981 16.0981 16.5689 16.5689 17.0639 17.0639 19.9718 19.9718 22.4515 22.4515 23.5827 23.5827 26.6221 26.6221 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 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1528 PWs) bands (ev): -59.7855 -59.7855 -30.4283 -30.4283 -26.5562 -26.5562 -26.5301 -26.5301 3.1626 3.1626 3.1967 3.1967 3.9337 3.9337 4.0434 4.0434 4.1712 4.1712 12.2192 12.2192 13.9600 13.9600 14.7345 14.7345 16.0980 16.0980 16.7046 16.7046 17.9481 17.9481 18.7576 18.7576 22.8378 22.8378 24.8649 24.8649 25.5457 25.5457 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 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 1525 PWs) bands (ev): -59.7847 -59.7847 -30.4311 -30.4311 -26.5563 -26.5563 -26.5379 -26.5379 3.1664 3.1664 3.1897 3.1897 3.9139 3.9139 4.0731 4.0731 4.1952 4.1952 12.1902 12.1902 14.3897 14.3897 14.5612 14.5612 16.3422 16.3422 17.0916 17.0916 17.6499 17.6499 20.3688 20.3688 21.0550 21.0550 23.6949 23.6949 25.0088 25.0088 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 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 1516 PWs) bands (ev): -59.7842 -59.7842 -30.4331 -30.4331 -26.5614 -26.5614 -26.5383 -26.5383 3.1603 3.1603 3.1843 3.1843 3.8954 3.8954 4.0798 4.0798 4.2400 4.2400 12.5490 12.5490 14.2207 14.2207 14.4098 14.4098 16.3910 16.3910 17.3159 17.3159 18.8247 18.8247 19.0787 19.0787 21.2141 21.2141 23.3759 23.3759 24.9947 24.9947 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 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1528 PWs) bands (ev): -59.7837 -59.7837 -30.4351 -30.4351 -26.5656 -26.5656 -26.5397 -26.5397 3.1584 3.1584 3.1731 3.1731 3.8774 3.8774 4.0884 4.0884 4.2839 4.2839 12.7238 12.7238 14.2763 14.2763 14.3047 14.3047 16.4383 16.4383 17.8699 17.8699 19.3333 19.3333 19.4037 19.4037 20.3115 20.3115 22.1120 22.1120 25.3721 25.3721 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 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 1529 PWs) bands (ev): -59.7835 -59.7835 -30.4360 -30.4360 -26.5540 -26.5540 -26.5539 -26.5539 3.1694 3.1694 3.1899 3.1899 3.8792 3.8792 4.1923 4.1923 4.2016 4.2016 12.6932 12.6932 14.0921 14.0921 14.1063 14.1063 17.1513 17.1513 17.2419 17.2419 18.6092 18.6092 20.3621 20.3621 21.9917 21.9917 22.0943 22.0943 25.4001 25.4001 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 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 1522 PWs) bands (ev): -59.7829 -59.7829 -30.4380 -30.4380 -26.5606 -26.5606 -26.5530 -26.5530 3.1687 3.1687 3.1859 3.1859 3.8651 3.8651 4.1985 4.1985 4.2547 4.2547 13.0199 13.0199 13.8885 13.8885 13.9417 13.9417 17.2301 17.2301 17.5604 17.5604 19.5087 19.5087 20.1049 20.1049 20.8432 20.8432 23.7555 23.7555 24.2055 24.2055 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 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 1528 PWs) bands (ev): -59.7824 -59.7824 -30.4401 -30.4401 -26.5634 -26.5634 -26.5559 -26.5559 3.1728 3.1728 3.1797 3.1797 3.8529 3.8529 4.2269 4.2269 4.2883 4.2883 13.2786 13.2786 13.7497 13.7497 13.7886 13.7886 17.4119 17.4119 17.8954 17.8954 19.2298 19.2298 21.1314 21.1314 21.2447 21.2447 22.3628 22.3628 24.3355 24.3355 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1568 PWs) bands (ev): -59.7820 -59.7820 -30.4422 -30.4422 -26.5626 -26.5626 -26.5626 -26.5626 3.1770 3.1770 3.1770 3.1770 3.8429 3.8429 4.2899 4.2899 4.2899 4.2899 13.5462 13.5462 13.6127 13.6127 13.6127 13.6127 17.9074 17.9074 17.9074 17.9074 18.6605 18.6605 22.4134 22.4134 22.7950 22.7950 22.7950 22.7950 23.8821 23.8821 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 0.0000 0.0000 the Fermi energy is 18.4018 ev ! total energy = -366.70372227 Ry Harris-Foulkes estimate = -366.70372227 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.44102942 Ry hartree contribution = 67.36862569 Ry xc contribution = -76.12301831 Ry ewald contribution = -273.50822850 Ry smearing contrib. (-TS) = -0.00007173 Ry convergence has been achieved in 8 iterations Writing output data file InRh.save init_run : 0.49s CPU 0.53s WALL ( 1 calls) electrons : 11.46s CPU 11.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.35s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.43s CPU 9.67s WALL ( 8 calls) sum_band : 1.72s CPU 1.74s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.30s CPU 0.30s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 595 calls) cegterg : 9.17s CPU 9.30s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.56s WALL ( 280 calls) addusdens : 0.15s CPU 0.14s WALL ( 8 calls) Called by *egterg: h_psi : 5.13s CPU 5.21s WALL ( 1047 calls) s_psi : 0.27s CPU 0.26s WALL ( 1047 calls) g_psi : 0.01s CPU 0.01s WALL ( 732 calls) cdiaghg : 3.39s CPU 3.43s WALL ( 1012 calls) cegterg:over : 0.22s CPU 0.26s WALL ( 732 calls) cegterg:upda : 0.14s CPU 0.16s WALL ( 732 calls) cegterg:last : 0.08s CPU 0.08s WALL ( 280 calls) cdiaghg:chol : 0.18s CPU 0.18s WALL ( 1012 calls) cdiaghg:inve : 0.10s CPU 0.08s WALL ( 1012 calls) cdiaghg:para : 0.21s CPU 0.20s WALL ( 2024 calls) Called by h_psi: h_psi:vloc : 4.55s CPU 4.57s WALL ( 1047 calls) h_psi:vnl : 0.56s CPU 0.63s WALL ( 1047 calls) add_vuspsi : 0.33s CPU 0.35s WALL ( 1047 calls) General routines calbec : 0.32s CPU 0.37s WALL ( 1327 calls) fft : 0.04s CPU 0.04s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 5.04s CPU 5.05s WALL ( 139420 calls) interpolate : 0.01s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 2.75s CPU 2.73s WALL ( 139751 calls) PWSCF : 14.48s CPU 15.73s WALL This run was terminated on: 19:48:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=