Program PWSCF v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 15:52:51 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 175 175 52 3095 3095 526 Max 176 176 53 3098 3098 529 Sum 703 703 211 12387 12387 2109 bravais-lattice index = 2 lattice parameter (alat) = 9.2700 a.u. unit-cell volume = 199.1495 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PZ ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.270000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pb read from file: ../../pp/pb_s.UPF MD5 check sum: 7774f596943a2055f0d8d19eea6f2ae8 Pseudo is Norm-conserving, Zval = 14.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1281 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 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) = ( 0 1 -1 ) ( 1 0 -1 ) ( 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 ) ( -1 0 1 ) ( -1 1 0 ) 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) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) 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) = ( -1 0 1 ) ( 0 -1 1 ) ( 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 ) ( 0 1 -1 ) ( -1 1 0 ) 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) = ( 1 0 -1 ) ( 1 0 0 ) ( 1 -1 0 ) 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) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 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) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) 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 1 -1 ) ( -1 1 0 ) ( 0 1 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 -1 1 ) ( 0 0 1 ) ( -1 0 1 ) 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 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) 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) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 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) = ( 0 0 1 ) ( -1 0 1 ) ( 0 -1 1 ) 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 -1 0 ) ( 1 0 -1 ) ( 1 0 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) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 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 1 0 ) ( 0 0 1 ) ( 1 0 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) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) 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 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) 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 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) 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 0 1 ) ( 1 0 0 ) ( 0 1 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) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 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) = ( 0 -1 1 ) ( -1 0 1 ) ( 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 ) ( 1 0 -1 ) ( 1 -1 0 ) 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) = ( 0 1 -1 ) ( 0 1 0 ) ( -1 1 0 ) 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) = ( 1 0 -1 ) ( 0 1 -1 ) ( 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 ) ( 0 -1 1 ) ( 1 -1 0 ) 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) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) 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) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 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) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) 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 -1 1 ) ( 1 -1 0 ) ( 0 -1 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 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) 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 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) 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) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 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) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) 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 1 0 ) ( -1 0 1 ) ( -1 0 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) = ( 1 0 -1 ) ( 1 -1 0 ) ( 1 0 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 -1 0 ) ( 0 0 -1 ) ( -1 0 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) = ( -1 0 1 ) ( 0 0 1 ) ( 0 -1 1 ) 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 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) 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 0 1 ) ( 0 -1 1 ) ( -1 0 1 ) 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) 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 0 -1 ) ( -1 0 0 ) ( 0 -1 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) = ( -1 1 0 ) ( 0 1 -1 ) ( 0 1 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 site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0250 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370 k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.1111111 k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.1111111 k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0277778 k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.1111111 k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0555556 k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.1111111 k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.1111111 k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0555556 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 792, 22) NL pseudopotentials 0.10 Mb ( 396, 16) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 3097) G-vector shells 0.00 Mb ( 174) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 792, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.01 Mb ( 16, 2, 22) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 13.99923, renormalised to 14.00000 Starting wfc are 18 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 0.7 secs per-process dynamical memory: 12.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 2.8 total cpu time spent up to now is 3.9 secs total energy = -119.60777184 Ry Harris-Foulkes estimate = -119.61060698 Ry estimated scf accuracy < 0.00463809 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 2.6 total cpu time spent up to now is 5.6 secs total energy = -119.60865797 Ry Harris-Foulkes estimate = -119.60878823 Ry estimated scf accuracy < 0.00025044 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 2.6 total cpu time spent up to now is 7.2 secs total energy = -119.60869633 Ry Harris-Foulkes estimate = -119.60869827 Ry estimated scf accuracy < 0.00001053 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 1.5 total cpu time spent up to now is 8.5 secs total energy = -119.60869685 Ry Harris-Foulkes estimate = -119.60869685 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 2.5 total cpu time spent up to now is 10.2 secs total energy = -119.60869687 Ry Harris-Foulkes estimate = -119.60869687 Ry estimated scf accuracy < 5.2E-09 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-11, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -6.9109 -6.9109 -6.9109 -6.9109 -4.4077 -4.4077 -4.2990 -4.2990 -4.2990 -4.2990 -0.5090 -0.5090 16.5201 16.5201 19.9373 19.9373 19.9373 19.9373 21.9744 21.9744 23.0432 23.0432 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k =-0.1667 0.1667-0.1667 ( 1537 PWs) bands (ev): -6.9063 -6.9063 -6.8885 -6.8885 -4.3786 -4.3786 -4.3195 -4.3195 -4.2609 -4.2609 0.0395 0.0395 14.2735 14.2735 17.5568 17.5568 19.2932 19.2932 21.2346 21.2346 24.5886 24.5886 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k =-0.3333 0.3333-0.3333 ( 1540 PWs) bands (ev): -6.8998 -6.8998 -6.8491 -6.8491 -4.3791 -4.3791 -4.3076 -4.3076 -4.1793 -4.1793 1.6502 1.6502 9.7022 9.7022 16.4044 16.4044 18.3668 18.3668 20.9275 20.9275 22.6071 22.6071 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000-0.5000 0.5000 ( 1538 PWs) bands (ev): -6.8979 -6.8979 -6.8320 -6.8320 -4.4030 -4.4030 -4.2790 -4.2790 -4.1356 -4.1356 3.2897 3.2897 6.9545 6.9545 15.9961 15.9961 17.9822 17.9822 21.2934 21.2934 21.4046 21.4046 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.3333 0.0000 ( 1551 PWs) bands (ev): -6.9024 -6.9024 -6.8841 -6.8841 -4.3807 -4.3807 -4.3010 -4.3010 -4.2604 -4.2604 0.2210 0.2210 14.6641 14.6641 16.9402 16.9402 17.5992 17.5992 20.3912 20.3912 21.7862 21.7862 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k =-0.1667 0.5000-0.1667 ( 1560 PWs) bands (ev): -6.8928 -6.8928 -6.8546 -6.8546 -4.3681 -4.3681 -4.3028 -4.3028 -4.1932 -4.1932 1.4828 1.4828 11.3597 11.3597 15.0526 15.0526 16.4255 16.4255 19.8179 19.8179 22.1977 22.1977 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 0.5919 0.5919 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6667-0.3333 0.6667 ( 1567 PWs) bands (ev): -6.8854 -6.8854 -6.8318 -6.8318 -4.3772 -4.3772 -4.2700 -4.2700 -4.1597 -4.1597 3.3810 3.3810 7.8793 7.8793 13.8776 13.8776 15.9992 15.9992 19.4972 19.4972 24.2199 24.2199 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000-0.1667 0.5000 ( 1569 PWs) bands (ev): -6.8862 -6.8862 -6.8364 -6.8364 -4.3638 -4.3638 -4.2797 -4.2797 -4.1821 -4.1821 2.7681 2.7681 8.8521 8.8521 13.3735 13.3735 16.9784 16.9784 20.2800 20.2800 23.5848 23.5848 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3333 0.0000 0.3333 ( 1558 PWs) bands (ev): -6.8962 -6.8962 -6.8649 -6.8649 -4.3423 -4.3423 -4.3323 -4.3323 -4.2247 -4.2247 0.9474 0.9474 12.3876 12.3876 14.5481 14.5481 18.5448 18.5448 22.1083 22.1083 22.9204 22.9204 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 -0.0002 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.6667 0.0000 ( 1580 PWs) bands (ev): -6.8897 -6.8897 -6.8426 -6.8426 -4.3742 -4.3742 -4.3060 -4.3060 -4.1201 -4.1201 2.3666 2.3666 11.0498 11.0498 13.8560 13.8560 15.0730 15.0730 18.1346 18.1346 19.0327 19.0327 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 1.0271 1.0271 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8333-0.1667 0.8333 ( 1567 PWs) bands (ev): -6.8782 -6.8782 -6.8312 -6.8312 -4.3650 -4.3650 -4.2949 -4.2949 -4.0966 -4.0966 3.9984 3.9984 8.9795 8.9795 11.8072 11.8072 14.2387 14.2387 18.1360 18.1360 21.1835 21.1835 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 -0.0354 -0.0354 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6667-0.0000 0.6667 ( 1568 PWs) bands (ev): -6.8709 -6.8709 -6.8277 -6.8277 -4.3471 -4.3471 -4.2632 -4.2632 -4.1685 -4.1685 4.2635 4.2635 9.0544 9.0544 10.1203 10.1203 15.1443 15.1443 18.7845 18.7845 25.8808 25.8808 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000-1.0000 0.0000 ( 1588 PWs) bands (ev): -6.8855 -6.8855 -6.8286 -6.8286 -4.3751 -4.3751 -4.3048 -4.3048 -4.0376 -4.0376 4.7505 4.7505 7.8424 7.8424 12.8165 12.8165 14.1354 14.1354 17.1501 17.1501 18.5891 18.5891 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6667-0.3333 1.0000 ( 1564 PWs) bands (ev): -6.8780 -6.8780 -6.8380 -6.8380 -4.3632 -4.3632 -4.2756 -4.2756 -4.1657 -4.1657 2.9709 2.9709 10.0187 10.0187 12.1769 12.1769 14.6540 14.6540 20.9191 20.9191 22.2862 22.2862 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 -0.0028 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000-0.1667 0.8333 ( 1566 PWs) bands (ev): -6.8680 -6.8680 -6.8304 -6.8304 -4.3625 -4.3625 -4.2409 -4.2409 -4.1755 -4.1755 4.2871 4.2871 8.5082 8.5082 11.3478 11.3478 13.6178 13.6178 21.1744 21.1744 23.4194 23.4194 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 0.6206 0.6206 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k =-0.3333-1.0000 0.0000 ( 1578 PWs) bands (ev): -6.8656 -6.8656 -6.8315 -6.8315 -4.3637 -4.3637 -4.2732 -4.2732 -4.1129 -4.1129 4.8258 4.8258 8.6595 8.6595 11.2149 11.2149 12.2694 12.2694 20.5144 20.5144 21.7676 21.7676 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 0.8887 0.8887 -0.0009 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 the Fermi energy is 11.3969 ev ! total energy = -119.60869687 Ry Harris-Foulkes estimate = -119.60869687 Ry estimated scf accuracy < 4.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -33.20211603 Ry hartree contribution = 25.09301920 Ry xc contribution = -14.55854363 Ry ewald contribution = -96.93991011 Ry smearing contrib. (-TS) = -0.00114630 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 10.06 0.00006838 -0.00000000 0.00000000 10.06 -0.00 0.00 0.00000000 0.00006838 -0.00000000 0.00 10.06 -0.00 -0.00000000 -0.00000000 0.00006838 -0.00 -0.00 10.06 kinetic stress (kbar) 34545.25 -0.00 0.00 -0.00 34545.25 -0.00 0.00 -0.00 34545.25 local stress (kbar) 32776.76 0.00 -0.00 0.00 32776.76 -0.00 -0.00 -0.00 32776.76 nonloc. stress (kbar) -46285.84 -0.00 -0.00 -0.00 -46285.84 -0.00 -0.00 -0.00 -46285.84 hartree stress (kbar) 6178.46 -0.00 0.00 -0.00 6178.46 -0.00 0.00 -0.00 6178.46 exc-cor stress (kbar) -3335.81 0.00 0.00 0.00 -3335.81 0.00 0.00 0.00 -3335.81 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) -23868.75 0.00 0.00 0.00 -23868.75 0.00 0.00 0.00 -23868.75 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file pb.save init_run : 0.61s CPU 0.62s WALL ( 1 calls) electrons : 11.18s CPU 11.21s WALL ( 1 calls) forces : 0.07s CPU 0.07s WALL ( 1 calls) stress : 0.18s CPU 0.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.48s CPU 0.48s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.67s CPU 9.69s WALL ( 7 calls) sum_band : 1.47s CPU 1.47s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.02s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 272 calls) cegterg : 9.43s CPU 9.45s WALL ( 112 calls) Called by sum_band: Called by *egterg: h_psi : 7.66s CPU 7.68s WALL ( 419 calls) g_psi : 0.02s CPU 0.02s WALL ( 291 calls) cdiaghg : 0.35s CPU 0.35s WALL ( 387 calls) cegterg:over : 0.85s CPU 0.86s WALL ( 291 calls) cegterg:upda : 0.22s CPU 0.22s WALL ( 291 calls) cegterg:last : 0.15s CPU 0.15s WALL ( 112 calls) Called by h_psi: h_psi:vloc : 7.29s CPU 7.31s WALL ( 419 calls) h_psi:vnl : 0.36s CPU 0.35s WALL ( 419 calls) add_vuspsi : 0.12s CPU 0.12s WALL ( 419 calls) General routines calbec : 0.36s CPU 0.36s WALL ( 499 calls) fft : 0.04s CPU 0.04s WALL ( 79 calls) fftw : 8.25s CPU 8.26s WALL ( 31080 calls) Parallel routines fft_scatter : 4.77s CPU 4.70s WALL ( 31159 calls) PWSCF : 12.21s CPU 12.25s WALL This run was terminated on: 15:53: 3 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=