Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:50 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 18 16 5 346 284 50 Max 19 17 7 349 296 53 Sum 657 577 185 12533 10395 1863 bravais-lattice index = 14 lattice parameter (alat) = 6.2153 a.u. unit-cell volume = 240.0978 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 6.215309 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 S 6.00 32.06500 S( 1.00) 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) = ( -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: 12533 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 10395 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 88, 28) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 348) G-vector shells 0.00 Mb ( 119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 88, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.11 Mb ( 900, 8) Initial potential from superposition of free atoms starting charge 19.99894, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.0 secs per-process dynamical memory: 18.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 1.4 total cpu time spent up to now is 5.0 secs total energy = -155.84213626 Ry Harris-Foulkes estimate = -155.94931362 Ry estimated scf accuracy < 0.14246648 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 5.9 secs total energy = -155.87839498 Ry Harris-Foulkes estimate = -155.92856072 Ry estimated scf accuracy < 0.09343562 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 2.1 total cpu time spent up to now is 6.8 secs total energy = -155.90005799 Ry Harris-Foulkes estimate = -155.90031144 Ry estimated scf accuracy < 0.00072672 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 3.8 total cpu time spent up to now is 8.1 secs total energy = -155.90034313 Ry Harris-Foulkes estimate = -155.90034334 Ry estimated scf accuracy < 0.00000381 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.3 total cpu time spent up to now is 9.1 secs total energy = -155.90034434 Ry Harris-Foulkes estimate = -155.90034428 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -155.90034439 Ry Harris-Foulkes estimate = -155.90034439 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 1.4 total cpu time spent up to now is 10.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1309 PWs) bands (ev): -3.8687 -3.8687 -3.8687 -3.8687 -1.4707 -1.4707 -1.4124 -1.4124 -1.4124 -1.4124 -1.0763 -1.0763 8.8412 8.8412 11.3800 11.3800 11.9385 11.9385 11.9385 11.9385 19.3759 19.3759 19.3759 19.3759 21.5768 21.5768 24.4546 24.4546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 1313 PWs) bands (ev): -3.8694 -3.8694 -3.8547 -3.8547 -1.4133 -1.4133 -1.4022 -1.4022 -1.2671 -1.2671 -1.0963 -1.0963 7.9679 7.9679 11.6583 11.6583 12.1322 12.1322 12.2594 12.2594 19.4524 19.4524 19.7752 19.7752 21.1488 21.1488 23.3845 23.3845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 1298 PWs) bands (ev): -3.8711 -3.8711 -3.8270 -3.8270 -1.4194 -1.4194 -1.3665 -1.3665 -1.1393 -1.1393 -0.6835 -0.6835 6.2596 6.2596 12.2746 12.2746 12.6560 12.6560 12.9508 12.9508 18.6493 18.6493 19.6617 19.6617 20.4806 20.4806 21.5301 21.5301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 1314 PWs) bands (ev): -3.8732 -3.8732 -3.8073 -3.8073 -1.4321 -1.4321 -1.3228 -1.3228 -1.1736 -1.1736 0.1615 0.1615 4.5897 4.5897 13.0669 13.0669 13.3051 13.3051 13.8783 13.8783 16.8068 16.8068 18.9193 18.9193 19.9191 19.9191 19.9771 19.9771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1278 PWs) bands (ev): -3.8742 -3.8742 -3.8013 -3.8013 -1.4396 -1.4396 -1.3022 -1.3022 -1.1849 -1.1849 0.7135 0.7135 3.7456 3.7456 13.5284 13.5284 13.6383 13.6383 14.9079 14.9079 15.3861 15.3861 18.1760 18.1760 19.3326 19.3326 20.0492 20.0492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 1311 PWs) bands (ev): -3.8629 -3.8629 -3.8497 -3.8497 -1.4118 -1.4118 -1.4072 -1.4072 -1.1673 -1.1673 -0.9973 -0.9973 7.5892 7.5892 10.8827 10.8827 12.1497 12.1497 13.3114 13.3114 19.3779 19.3779 20.0970 20.0970 20.6838 20.6838 22.3150 22.3150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 1303 PWs) bands (ev): -3.8629 -3.8629 -3.8285 -3.8285 -1.4203 -1.4203 -1.3780 -1.3780 -1.1825 -1.1825 -0.4265 -0.4265 6.3221 6.3221 10.7613 10.7613 12.6498 12.6498 14.2057 14.2057 17.7683 17.7683 20.1512 20.1512 20.6609 20.6609 21.4434 21.4434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 1304 PWs) bands (ev): -3.8658 -3.8658 -3.8129 -3.8129 -1.4391 -1.4391 -1.3352 -1.3352 -1.2038 -1.2038 0.4193 0.4193 4.7748 4.7748 11.4021 11.4021 13.2780 13.2780 14.5500 14.5500 16.3370 16.3370 19.2284 19.2284 20.2200 20.2200 20.7078 20.7078 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 0.6700 0.6700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 1288 PWs) bands (ev): -3.8673 -3.8673 -3.8084 -3.8084 -1.4497 -1.4497 -1.3155 -1.3155 -1.2090 -1.2090 0.9733 0.9733 3.9532 3.9532 11.9773 11.9773 13.6006 13.6006 14.0812 14.0812 16.2241 16.2241 18.6440 18.6440 19.6508 19.6508 20.7797 20.7797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1298 PWs) bands (ev): -3.8518 -3.8518 -3.8308 -3.8308 -1.4318 -1.4318 -1.3907 -1.3907 -1.2063 -1.2063 0.2106 0.2106 6.1955 6.1955 9.3770 9.3770 13.0194 13.0194 14.3570 14.3570 16.7035 16.7035 20.1503 20.1503 21.2008 21.2008 21.9226 21.9226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 1313 PWs) bands (ev): -3.8530 -3.8530 -3.8301 -3.8301 -1.4725 -1.4725 -1.3707 -1.3707 -1.1907 -1.1907 1.0688 1.0688 5.2863 5.2863 9.3991 9.3991 12.8479 12.8479 13.4481 13.4481 17.0927 17.0927 19.6804 19.6804 20.7166 20.7166 22.2754 22.2754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1304 PWs) bands (ev): -3.8559 -3.8559 -3.8297 -3.8297 -1.4917 -1.4917 -1.3595 -1.3595 -1.1779 -1.1779 1.6115 1.6115 4.5968 4.5968 9.9530 9.9530 11.7917 11.7917 13.6468 13.6468 17.4979 17.4979 19.3560 19.3560 20.3034 20.3034 22.3384 22.3384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 1300 PWs) bands (ev): -3.8546 -3.8546 -3.8436 -3.8436 -1.5272 -1.5272 -1.3712 -1.3712 -1.1405 -1.1405 1.8857 1.8857 5.7868 5.7868 8.1485 8.1485 10.7762 10.7762 13.6202 13.6202 18.0136 18.0136 19.9261 19.9261 21.2524 21.2524 22.7770 22.7770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 1306 PWs) bands (ev): -3.8651 -3.8651 -3.8420 -3.8420 -1.5506 -1.5506 -1.3658 -1.3658 -1.1151 -1.1151 2.3513 2.3513 5.7108 5.7108 8.3407 8.3407 9.4833 9.4833 13.6932 13.6932 18.5115 18.5115 19.8865 19.8865 21.4964 21.4964 22.6327 22.6327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1308 PWs) bands (ev): -3.8779 -3.8779 -3.8410 -3.8410 -1.5749 -1.5749 -1.3624 -1.3624 -1.0848 -1.0848 2.7290 2.7290 7.0364 7.0364 7.4767 7.4767 7.9220 7.9220 13.7132 13.7132 18.9265 18.9265 20.3011 20.3011 21.9953 21.9953 22.7501 22.7501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 1313 PWs) bands (ev): -3.8522 -3.8522 -3.8502 -3.8502 -1.4347 -1.4347 -1.3767 -1.3767 -1.1898 -1.1898 -0.7859 -0.7859 7.3520 7.3520 10.9452 10.9452 11.3033 11.3033 14.2162 14.2162 19.2250 19.2250 20.3368 20.3368 20.4179 20.4179 22.1356 22.1357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 1306 PWs) bands (ev): -3.8548 -3.8548 -3.8297 -3.8297 -1.4358 -1.4358 -1.3539 -1.3539 -1.2230 -1.2230 -0.1956 -0.1956 6.3717 6.3717 10.5887 10.5887 11.7321 11.7321 14.8307 14.8307 17.8166 17.8166 19.6043 19.6043 21.0037 21.0037 21.3696 21.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 1313 PWs) bands (ev): -3.8589 -3.8589 -3.8164 -3.8164 -1.4517 -1.4517 -1.3160 -1.3160 -1.2410 -1.2410 0.6483 0.6483 4.9537 4.9537 11.0350 11.0350 12.4921 12.4921 14.3343 14.3343 16.9089 16.9089 18.2562 18.2562 21.1889 21.1889 21.3151 21.3151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 1300 PWs) bands (ev): -3.8608 -3.8608 -3.8130 -3.8130 -1.4638 -1.4638 -1.2931 -1.2931 -1.2466 -1.2466 1.1969 1.1969 4.1647 4.1647 11.5464 11.5464 12.9235 12.9235 13.6147 13.6147 16.6449 16.6449 17.7687 17.7687 21.1262 21.1262 21.3989 21.3989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 1309 PWs) bands (ev): -3.8449 -3.8449 -3.8304 -3.8304 -1.4443 -1.4443 -1.3502 -1.3502 -1.2485 -1.2485 0.4148 0.4148 6.2520 6.2520 9.6098 9.6098 11.8494 11.8494 14.3528 14.3528 17.3979 17.3979 19.5310 19.5310 20.4015 20.4015 22.4072 22.4072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 1310 PWs) bands (ev): -3.8482 -3.8482 -3.8275 -3.8275 -1.4759 -1.4759 -1.3410 -1.3410 -1.2233 -1.2233 1.2439 1.2439 5.4462 5.4462 9.5450 9.5450 12.4739 12.4739 12.8632 12.8632 16.9880 16.9880 18.6317 18.6317 21.1385 21.1385 22.8650 22.8650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 1304 PWs) bands (ev): -3.8514 -3.8514 -3.8269 -3.8269 -1.4961 -1.4961 -1.3293 -1.3293 -1.2077 -1.2077 1.7589 1.7589 4.8173 4.8173 10.0033 10.0033 11.8891 11.8891 12.8428 12.8428 16.7075 16.7075 18.2482 18.2482 21.8879 21.8879 22.7719 22.7719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 1305 PWs) bands (ev): -3.8521 -3.8521 -3.8347 -3.8347 -1.5211 -1.5211 -1.3474 -1.3474 -1.1644 -1.1644 1.9948 1.9948 5.9448 5.9448 8.4089 8.4089 10.9259 10.9259 12.8490 12.8490 17.1382 17.1382 18.8555 18.8555 20.8525 20.8525 23.4143 23.4143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 1304 PWs) bands (ev): -3.8598 -3.8598 -3.8345 -3.8345 -1.5441 -1.5441 -1.3407 -1.3407 -1.1371 -1.1371 2.4106 2.4106 5.9370 5.9370 8.5473 8.5473 9.7045 9.7045 13.0418 13.0418 17.2873 17.2873 18.6044 18.6044 21.1444 21.1444 23.0289 23.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 1292 PWs) bands (ev): -3.8696 -3.8696 -3.8342 -3.8342 -1.5671 -1.5671 -1.3362 -1.3362 -1.1052 -1.1052 2.7361 2.7361 7.2326 7.2326 7.7508 7.7508 8.1929 8.1929 13.1450 13.1450 17.6520 17.6520 18.8573 18.8573 20.3753 20.3753 23.0193 23.0193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 1304 PWs) bands (ev): -3.8395 -3.8395 -3.8264 -3.8264 -1.4423 -1.4423 -1.3272 -1.3272 -1.2813 -1.2813 0.9704 0.9704 6.2799 6.2799 10.1419 10.1419 10.4340 10.4340 13.7343 13.7343 17.1132 17.1132 18.2925 18.2925 20.3080 20.3080 23.9236 23.9576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 1292 PWs) bands (ev): -3.8429 -3.8429 -3.8237 -3.8237 -1.4809 -1.4809 -1.3101 -1.3101 -1.2415 -1.2415 1.7076 1.7076 5.8917 5.8917 9.6871 9.6871 11.2385 11.2385 12.5178 12.5178 15.7541 15.7541 17.6985 17.6985 20.7151 20.7151 24.2470 24.2471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1324 PWs) bands (ev): -3.8456 -3.8456 -3.8241 -3.8241 -1.5063 -1.5063 -1.2887 -1.2887 -1.2244 -1.2244 2.1337 2.1337 5.4881 5.4881 9.8499 9.8499 11.7420 11.7420 11.8484 11.8484 14.8993 14.8993 17.6631 17.6631 20.7958 20.7958 24.4293 24.4293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 1303 PWs) bands (ev): -3.8447 -3.8447 -3.8244 -3.8244 -1.5165 -1.5165 -1.2903 -1.2903 -1.1916 -1.1916 2.2712 2.2712 6.4261 6.4261 9.1502 9.1502 11.1770 11.1770 11.5240 11.5240 15.2500 15.2500 16.7340 16.7340 19.4291 19.4291 24.9814 24.9814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 1314 PWs) bands (ev): -3.8477 -3.8477 -3.8253 -3.8253 -1.5389 -1.5389 -1.2732 -1.2732 -1.1657 -1.1657 2.5565 2.5565 6.6152 6.6152 9.1159 9.1159 10.2970 10.2970 11.8557 11.8557 14.8896 14.8896 16.7226 16.7226 18.6487 18.6487 25.2055 25.2055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1312 PWs) bands (ev): -3.8517 -3.8517 -3.8259 -3.8259 -1.5586 -1.5586 -1.2603 -1.2603 -1.1347 -1.1347 2.7550 2.7550 7.8352 7.8352 8.5352 8.5352 8.9596 8.9596 12.0526 12.0526 15.3845 15.3845 16.5755 16.5755 17.2394 17.2394 25.4695 25.4695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 1319 PWs) bands (ev): -3.8392 -3.8392 -3.8245 -3.8245 -1.5390 -1.5390 -1.2260 -1.2260 -1.1731 -1.1731 2.5737 2.5737 7.1858 7.1858 10.1429 10.1429 10.3629 10.3629 11.1772 11.1772 13.9573 13.9573 15.0230 15.0230 17.4226 17.4226 27.7162 27.7163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 1308 PWs) bands (ev): -3.8385 -3.8385 -3.8263 -3.8263 -1.5553 -1.5553 -1.1969 -1.1969 -1.1542 -1.1542 2.7098 2.7098 7.7261 7.7261 9.7548 9.7548 10.6991 10.6991 11.1043 11.1043 13.1490 13.1490 14.9880 14.9880 16.2457 16.2457 28.0555 28.0555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 1324 PWs) bands (ev): -3.8368 -3.8368 -3.8280 -3.8280 -1.5681 -1.5681 -1.1676 -1.1676 -1.1338 -1.1338 2.7766 2.7766 8.8198 8.8198 9.7182 9.7182 10.0705 10.0705 11.1747 11.1747 13.1488 13.1488 14.5025 14.5025 14.6505 14.6505 28.5566 28.5566 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 0.9852 0.9852 0.0013 0.0013 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1328 PWs) bands (ev): -3.8316 -3.8316 -3.8316 -3.8316 -1.5770 -1.5770 -1.1247 -1.1247 -1.1247 -1.1247 2.7864 2.7864 9.5962 9.5962 10.8200 10.8200 10.8200 10.8200 10.9056 10.9056 11.6312 11.6312 13.3744 13.3744 13.3744 13.3744 31.7109 31.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 the Fermi energy is 14.5597 ev ! total energy = -155.90034439 Ry Harris-Foulkes estimate = -155.90034439 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -14.48014217 Ry hartree contribution = 23.87961334 Ry xc contribution = -37.71506172 Ry ewald contribution = -127.58469237 Ry smearing contrib. (-TS) = -0.00006148 Ry convergence has been achieved in 7 iterations Writing output data file PbS.save init_run : 0.82s CPU 0.87s WALL ( 1 calls) electrons : 7.55s CPU 7.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.23s CPU 0.25s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.10s CPU 6.34s WALL ( 8 calls) sum_band : 1.25s CPU 1.28s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.19s CPU 0.20s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 595 calls) cegterg : 5.88s CPU 6.04s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.56s WALL ( 280 calls) addusdens : 0.07s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 3.28s CPU 3.37s WALL ( 1008 calls) s_psi : 0.13s CPU 0.18s WALL ( 1008 calls) g_psi : 0.00s CPU 0.01s WALL ( 693 calls) cdiaghg : 2.20s CPU 2.26s WALL ( 938 calls) cegterg:over : 0.16s CPU 0.15s WALL ( 693 calls) cegterg:upda : 0.13s CPU 0.11s WALL ( 693 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 280 calls) cdiaghg:chol : 0.09s CPU 0.12s WALL ( 938 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 938 calls) cdiaghg:para : 0.11s CPU 0.16s WALL ( 1876 calls) Called by h_psi: h_psi:vloc : 2.86s CPU 2.96s WALL ( 1008 calls) h_psi:vnl : 0.42s CPU 0.40s WALL ( 1008 calls) add_vuspsi : 0.25s CPU 0.24s WALL ( 1008 calls) General routines calbec : 0.20s CPU 0.21s WALL ( 1288 calls) fft : 0.01s CPU 0.01s WALL ( 242 calls) ffts : 0.01s CPU 0.00s WALL ( 64 calls) fftw : 3.24s CPU 3.37s WALL ( 98480 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 1.85s CPU 1.94s WALL ( 98786 calls) PWSCF : 10.69s CPU 12.29s WALL This run was terminated on: 21: 5: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=