Program PWSCF v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 14: 0:33 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= 11 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) 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, 2 beta functions with: l(1) = 2 l(2) = 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 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 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] 6s_d 29 30 38 37 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 = 0.0092593 k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741 k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222 k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222 k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556 k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222 k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111 k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222 k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222 k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0740741 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.2222222 k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.2222222 k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.1111111 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.2222222 k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1111111 k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 396, 11) NL pseudopotentials 0.05 Mb ( 396, 8) 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 0.27 Mb ( 396, 44) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.00 Mb ( 8, 11) 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 9 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.5 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 2.7 total cpu time spent up to now is 1.2 secs total energy = -119.55239678 Ry Harris-Foulkes estimate = -119.55630508 Ry estimated scf accuracy < 0.00655099 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 2.4 total cpu time spent up to now is 1.6 secs total energy = -119.55359252 Ry Harris-Foulkes estimate = -119.55376338 Ry estimated scf accuracy < 0.00035343 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 2.4 total cpu time spent up to now is 1.9 secs total energy = -119.55364150 Ry Harris-Foulkes estimate = -119.55364452 Ry estimated scf accuracy < 0.00001635 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.1 total cpu time spent up to now is 2.2 secs total energy = -119.55364225 Ry Harris-Foulkes estimate = -119.55364225 Ry estimated scf accuracy < 0.00000008 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 2.4 total cpu time spent up to now is 2.6 secs total energy = -119.55364228 Ry Harris-Foulkes estimate = -119.55364229 Ry estimated scf accuracy < 7.0E-09 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3.0 secs total energy = -119.55364228 Ry Harris-Foulkes estimate = -119.55364228 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -5.4606 -5.4606 -5.4606 -5.3058 -5.3058 -0.5313 18.6775 18.6775 18.6775 21.9735 23.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k =-0.1667 0.1667-0.1667 ( 1537 PWs) bands (ev): -5.4643 -5.4281 -5.4281 -5.2997 -5.2997 0.0163 14.6858 18.1323 18.1323 21.2227 24.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k =-0.3333 0.3333-0.3333 ( 1540 PWs) bands (ev): -5.4843 -5.4323 -5.4323 -5.2151 -5.2151 1.6225 9.7783 17.2553 17.2553 20.9193 22.5800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000-0.5000 0.5000 ( 1538 PWs) bands (ev): -5.4994 -5.4497 -5.4497 -5.1559 -5.1559 3.2512 6.9963 16.8728 16.8728 21.2821 21.3869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.3333 0.0000 ( 1551 PWs) bands (ev): -5.5068 -5.3794 -5.3794 -5.3573 -5.2718 0.1977 15.7757 16.6333 16.6333 20.3858 21.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k =-0.1667 0.5000-0.1667 ( 1560 PWs) bands (ev): -5.5174 -5.4097 -5.3508 -5.2982 -5.2004 1.4568 11.5439 15.5483 15.6198 19.8057 22.1360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3588 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6667-0.3333 0.6667 ( 1567 PWs) bands (ev): -5.5009 -5.4215 -5.3765 -5.2372 -5.1517 3.3471 7.9384 14.0592 15.6365 19.4878 24.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000-0.1667 0.5000 ( 1569 PWs) bands (ev): -5.4645 -5.4313 -5.3799 -5.2280 -5.2083 2.7378 8.9298 13.4129 16.7445 20.2632 23.5588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3333 0.0000 0.3333 ( 1558 PWs) bands (ev): -5.4607 -5.4196 -5.3695 -5.3379 -5.2378 0.9222 12.6972 14.3982 18.2936 22.0809 22.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.6667 0.0000 ( 1580 PWs) bands (ev): -5.5982 -5.4805 -5.2080 -5.2080 -5.2032 2.3403 11.3110 14.2457 14.2457 18.1263 19.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8783 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8333-0.1667 0.8333 ( 1567 PWs) bands (ev): -5.5831 -5.4864 -5.2291 -5.1926 -5.1394 3.9668 9.1271 11.7838 13.9903 18.1205 21.1378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0068 -0.0000 -0.0000 -0.0000 k = 0.6667-0.0000 0.6667 ( 1568 PWs) bands (ev): -5.5248 -5.3505 -5.2969 -5.2713 -5.1977 4.2288 9.4888 9.7354 14.9797 18.7707 25.8908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 k = 0.0000-1.0000 0.0000 ( 1588 PWs) bands (ev): -5.6436 -5.5497 -5.1687 -5.1175 -5.1175 4.7108 7.9423 13.3459 13.3459 17.1412 18.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6667-0.3333 1.0000 ( 1564 PWs) bands (ev): -5.4951 -5.4439 -5.3346 -5.2127 -5.1985 2.9422 10.2221 12.0933 14.4348 20.9045 22.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0150 -0.0000 -0.0000 -0.0000 k = 0.5000-0.1667 0.8333 ( 1566 PWs) bands (ev): -5.4679 -5.4229 -5.3204 -5.2755 -5.1545 4.2515 8.6381 11.3273 13.4142 21.1471 23.4011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8516 -0.0000 -0.0000 -0.0000 k =-0.3333-1.0000 0.0000 ( 1578 PWs) bands (ev): -5.5233 -5.4825 -5.2612 -5.2269 -5.1174 4.7871 8.8513 11.2420 11.9567 20.5027 21.6979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 -0.0324 -0.0000 -0.0000 the Fermi energy is 11.4862 ev ! total energy = -119.55364228 Ry Harris-Foulkes estimate = -119.55364228 Ry estimated scf accuracy < 2.1E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -33.08672525 Ry hartree contribution = 25.02110946 Ry xc contribution = -14.54751175 Ry ewald contribution = -96.93991011 Ry smearing contrib. (-TS) = -0.00060464 Ry convergence has been achieved in 7 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= 1.79 0.00001220 -0.00000000 -0.00000000 1.79 -0.00 -0.00 -0.00000000 0.00001220 0.00000000 -0.00 1.79 0.00 -0.00000000 0.00000000 0.00001220 -0.00 0.00 1.79 kinetic stress (kbar) 34526.14 -0.00 0.00 -0.00 34526.14 0.00 0.00 0.00 34526.14 local stress (kbar) 32781.40 0.00 0.00 0.00 32781.40 -0.00 0.00 -0.00 32781.40 nonloc. stress (kbar) -46264.50 0.00 0.00 0.00 -46264.50 -0.00 0.00 -0.00 -46264.50 hartree stress (kbar) 6160.75 -0.00 -0.00 -0.00 6160.75 0.00 -0.00 0.00 6160.75 exc-cor stress (kbar) -3333.24 0.00 0.00 0.00 -3333.24 0.00 0.00 0.00 -3333.24 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 : 0.17s CPU 0.27s WALL ( 1 calls) electrons : 2.77s CPU 2.86s WALL ( 1 calls) forces : 0.02s CPU 0.02s WALL ( 1 calls) stress : 0.07s CPU 0.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.11s CPU 0.14s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 2.33s CPU 2.37s WALL ( 8 calls) sum_band : 0.42s CPU 0.43s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 304 calls) cegterg : 2.30s CPU 2.33s WALL ( 128 calls) Called by sum_band: Called by *egterg: h_psi : 2.02s CPU 2.05s WALL ( 446 calls) g_psi : 0.00s CPU 0.01s WALL ( 302 calls) cdiaghg : 0.09s CPU 0.10s WALL ( 414 calls) cegterg:over : 0.12s CPU 0.11s WALL ( 302 calls) cegterg:upda : 0.06s CPU 0.06s WALL ( 302 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 128 calls) Called by h_psi: h_psi:vloc : 1.95s CPU 1.98s WALL ( 446 calls) h_psi:vnl : 0.06s CPU 0.07s WALL ( 446 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 446 calls) General routines calbec : 0.04s CPU 0.04s WALL ( 526 calls) fft : 0.01s CPU 0.02s WALL ( 38 calls) fftw : 2.26s CPU 2.17s WALL ( 8722 calls) Parallel routines fft_scatter : 0.19s CPU 0.25s WALL ( 8760 calls) PWSCF : 3.14s CPU 3.65s WALL This run was terminated on: 14: 0:37 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=