Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4:53 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 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 20 17 5 428 321 55 Max 21 18 6 433 332 58 Sum 749 621 193 15515 11753 2007 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.4046 a.u. unit-cell volume = 157.8682 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 5.404616 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 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 = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 10) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 12) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 14) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 15) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 16) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 17) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 18) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 20) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 21) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 22) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 23) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 24) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 25) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 27) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 29) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 30) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 31) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 32) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 33) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 34) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 35) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 10) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 12) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 14) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 15) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 16) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 17) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 18) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 20) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 21) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 22) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 23) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 24) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 25) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 27) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 29) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 30) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 31) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 32) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 33) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 34) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 35) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 Dense grid: 15515 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 11753 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 90, 24) NL pseudopotentials 0.03 Mb ( 45, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 433) G-vector shells 0.00 Mb ( 126) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 90, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.99370, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.7 secs per-process dynamical memory: 15.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 2.5 total cpu time spent up to now is 3.5 secs total energy = -131.99165853 Ry Harris-Foulkes estimate = -132.02807005 Ry estimated scf accuracy < 0.05536260 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 2.1 total cpu time spent up to now is 4.3 secs total energy = -132.00482730 Ry Harris-Foulkes estimate = -132.00739997 Ry estimated scf accuracy < 0.00505037 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 2.9 total cpu time spent up to now is 5.2 secs total energy = -132.00580694 Ry Harris-Foulkes estimate = -132.00580916 Ry estimated scf accuracy < 0.00015591 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-07, avg # of iterations = 3.3 total cpu time spent up to now is 6.2 secs total energy = -132.00583109 Ry Harris-Foulkes estimate = -132.00583159 Ry estimated scf accuracy < 0.00000941 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -132.00583292 Ry Harris-Foulkes estimate = -132.00583275 Ry estimated scf accuracy < 0.00000010 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-10, avg # of iterations = 3.1 total cpu time spent up to now is 8.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -40.8258 -40.8258 -12.8267 -12.8267 -12.6490 -12.6490 -12.6490 -12.6490 -6.9121 -6.9121 8.6808 8.6808 8.8251 8.8251 8.8251 8.8251 16.6386 16.6386 16.6386 16.6386 17.4606 17.4606 27.1279 27.1296 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 0.0000 0.0000 k = 0.0000 0.0000 0.1111 ( 1438 PWs) bands (ev): -40.8230 -40.8230 -12.8466 -12.8466 -12.6799 -12.6799 -12.6449 -12.6449 -6.7511 -6.7511 7.8202 7.8202 8.7841 8.7841 8.8765 8.8765 16.8285 16.8285 17.2150 17.2150 18.3278 18.3278 26.2504 26.2553 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 0.0000 0.0000 k = 0.0000 0.0000 0.2222 ( 1438 PWs) bands (ev): -40.8157 -40.8157 -12.9331 -12.9331 -12.7152 -12.7152 -12.6340 -12.6340 -6.3191 -6.3191 5.9876 5.9876 8.9153 8.9153 9.0116 9.0116 17.3791 17.3791 17.8469 17.8469 20.8400 20.8400 24.6628 24.6698 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 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 1458 PWs) bands (ev): -40.8075 -40.8075 -13.0585 -13.0585 -12.7200 -12.7200 -12.6219 -12.6219 -5.7662 -5.7662 4.3060 4.3060 9.0771 9.0771 9.1749 9.1749 18.2033 18.2033 18.5815 18.5815 23.1416 23.1417 23.3210 23.3217 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 0.0000 0.0000 k = 0.0000 0.0000 0.4444 ( 1450 PWs) bands (ev): -40.8021 -40.8021 -13.1418 -13.1418 -12.7169 -12.7169 -12.6138 -12.6138 -5.3503 -5.3503 3.2927 3.2927 9.1891 9.1891 9.2879 9.2879 18.9878 18.9878 19.1681 19.1681 22.5807 22.5807 22.5916 22.5916 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 0.0000 0.0000 k = 0.0000 0.1111 0.1111 ( 1426 PWs) bands (ev): -40.8201 -40.8201 -12.8603 -12.8603 -12.6977 -12.6977 -12.6542 -12.6542 -6.5992 -6.5992 7.8225 7.8225 7.9683 7.9683 8.8865 8.8865 17.1810 17.1810 18.0695 18.0695 18.6777 18.6777 25.2173 25.2173 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 0.0000 0.0000 k = 0.0000 0.1111 0.2222 ( 1452 PWs) bands (ev): -40.8130 -40.8130 -12.9312 -12.9312 -12.7339 -12.7339 -12.6477 -12.6477 -6.1906 -6.1906 6.0870 6.0870 8.0933 8.0933 9.0282 9.0282 17.7347 17.7347 18.7896 18.7896 20.7623 20.7623 23.6741 23.6742 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 0.0000 0.0000 k = 0.0000 0.1111 0.3333 ( 1465 PWs) bands (ev): -40.8048 -40.8048 -13.0453 -13.0453 -12.7389 -12.7389 -12.6352 -12.6352 -5.6670 -5.6670 4.4336 4.4336 8.3270 8.3270 9.2013 9.2013 18.5066 18.5066 19.3976 19.3976 21.2772 21.2772 23.3469 23.3469 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 0.0000 0.0000 k = 0.0000 0.1111 0.4444 ( 1462 PWs) bands (ev): -40.7995 -40.7995 -13.1236 -13.1236 -12.7348 -12.7348 -12.6266 -12.6266 -5.2738 -5.2738 3.4400 3.4400 8.4912 8.4912 9.3214 9.3214 19.1989 19.1989 19.9586 19.9586 20.5216 20.5216 22.5942 22.5942 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 0.0000 0.0000 k = 0.0000 0.2222 0.2222 ( 1450 PWs) bands (ev): -40.8060 -40.8060 -12.9470 -12.9470 -12.7869 -12.7869 -12.6521 -12.6521 -5.8434 -5.8434 6.2212 6.2212 6.5195 6.5195 9.1919 9.1919 18.2546 18.2546 19.7875 19.7875 21.1798 21.1798 23.2265 23.2265 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 0.0000 0.0000 k = 0.0000 0.2222 0.3333 ( 1458 PWs) bands (ev): -40.7980 -40.7980 -13.0169 -13.0169 -12.8044 -12.8044 -12.6439 -12.6439 -5.3979 -5.3979 4.7762 4.7762 6.7312 6.7312 9.3928 9.3928 18.5298 18.5298 18.9999 18.9999 22.2838 22.2838 23.3978 23.3978 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 0.0000 0.0000 k = 0.0000 0.2222 0.4444 ( 1463 PWs) bands (ev): -40.7928 -40.7928 -13.0796 -13.0796 -12.7985 -12.7985 -12.6366 -12.6366 -5.0651 -5.0651 3.8393 3.8393 6.9761 6.9761 9.5329 9.5329 17.7366 17.7366 19.5691 19.5691 22.6146 22.6146 22.7264 22.7264 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 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 1478 PWs) bands (ev): -40.7903 -40.7903 -13.0110 -13.0110 -12.8655 -12.8655 -12.6391 -12.6391 -5.0522 -5.0522 5.0991 5.0991 5.3719 5.3719 9.6296 9.6296 16.8130 16.8130 19.5702 19.5702 23.3535 23.3535 23.6188 23.6188 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 0.0000 0.0000 k = 0.0000 0.3333 0.4444 ( 1462 PWs) bands (ev): -40.7852 -40.7852 -13.0398 -13.0398 -12.8733 -12.8733 -12.6332 -12.6332 -4.7956 -4.7956 4.3529 4.3529 5.5715 5.5715 9.7960 9.7960 15.8058 15.8058 20.0651 20.0651 22.6381 22.6381 23.5405 23.5405 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 0.0000 0.0000 k = 0.0000 0.4444 0.4444 ( 1480 PWs) bands (ev): -40.7802 -40.7802 -13.0352 -13.0352 -12.9028 -12.9028 -12.6286 -12.6286 -4.5957 -4.5957 4.7048 4.7048 4.7792 4.7792 9.9823 9.9823 14.7097 14.7097 20.4718 20.4718 22.6368 22.6368 22.6789 22.6789 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 0.0000 0.0000 k = 0.1111 0.1111 0.1111 ( 1445 PWs) bands (ev): -40.8174 -40.8174 -12.8709 -12.8709 -12.7050 -12.7050 -12.6741 -12.6741 -6.4550 -6.4550 7.8509 7.8509 8.0017 8.0017 8.0603 8.0603 18.2206 18.2206 18.2336 18.2336 18.9668 18.9668 25.1636 25.1662 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 0.0000 0.0000 k = 0.1111 0.1111 0.2222 ( 1454 PWs) bands (ev): -40.8103 -40.8103 -12.9293 -12.9293 -12.7413 -12.7413 -12.6697 -12.6697 -6.0663 -6.0663 6.1865 6.1865 8.1261 8.1261 8.2131 8.2131 18.6760 18.6760 19.1006 19.1006 20.7346 20.7346 23.3138 23.3138 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 0.0000 0.0000 k = 0.1111 0.1111 0.3333 ( 1460 PWs) bands (ev): -40.8022 -40.8022 -13.0331 -13.0331 -12.7489 -12.7489 -12.6551 -12.6551 -5.5677 -5.5677 4.5570 4.5570 8.3546 8.3546 8.4597 8.4597 19.3306 19.3306 19.6724 19.6724 21.0812 21.0813 21.7621 21.7621 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 0.0000 0.0000 k = 0.1111 0.1111 0.4444 ( 1466 PWs) bands (ev): -40.7969 -40.7969 -13.1069 -13.1069 -12.7452 -12.7452 -12.6451 -12.6451 -5.1937 -5.1937 3.5799 3.5799 8.5017 8.5017 8.6472 8.6472 20.0280 20.0280 20.0929 20.0929 20.5099 20.5099 20.7321 20.7321 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 0.0000 0.0000 k = 0.1111 0.2222 0.2222 ( 1461 PWs) bands (ev): -40.8033 -40.8033 -12.9436 -12.9436 -12.7817 -12.7817 -12.6827 -12.6827 -5.7302 -5.7302 6.3407 6.3407 6.5867 6.5867 8.3689 8.3689 19.2694 19.2694 19.9246 19.9246 21.0971 21.0971 22.8336 22.8337 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 0.0000 0.0000 k = 0.1111 0.2222 0.3333 ( 1466 PWs) bands (ev): -40.7954 -40.7954 -13.0074 -13.0074 -12.8007 -12.8007 -12.6729 -12.6729 -5.2980 -5.2980 4.8877 4.8877 6.8115 6.8115 8.6164 8.6164 18.6717 18.6717 19.8978 19.8978 21.5153 21.5153 22.3649 22.3649 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 0.0000 0.0000 k = 0.1111 0.2222 0.4444 ( 1463 PWs) bands (ev): -40.7902 -40.7902 -13.0664 -13.0664 -12.7963 -12.7963 -12.6638 -12.6638 -4.9751 -4.9751 3.9580 3.9580 7.0493 7.0493 8.7946 8.7946 17.8588 17.8588 20.3814 20.3814 20.8510 20.8510 22.5891 22.5891 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3333 ( 1461 PWs) bands (ev): -40.7877 -40.7877 -13.0033 -13.0033 -12.8568 -12.8568 -12.6682 -12.6682 -4.9508 -4.9508 5.2095 5.2095 5.4359 5.4359 8.8740 8.8740 16.9547 16.9547 20.4128 20.4128 21.6199 21.6199 22.1948 22.1948 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 0.0000 0.0000 k = 0.1111 0.3333 0.4444 ( 1468 PWs) bands (ev): -40.7827 -40.7827 -13.0311 -13.0311 -12.8657 -12.8657 -12.6615 -12.6615 -4.6926 -4.6926 4.4422 4.4422 5.6397 5.6397 9.0589 9.0589 15.9608 15.9608 20.7575 20.7575 21.1232 21.1232 22.1393 22.1393 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 0.0000 0.0000 k = 0.1111 0.4444 0.4444 ( 1465 PWs) bands (ev): -40.7777 -40.7777 -13.0281 -13.0281 -12.8938 -12.8938 -12.6560 -12.6560 -4.4828 -4.4828 4.7706 4.7706 4.8408 4.8408 9.2481 9.2481 14.8893 14.8893 20.9828 20.9828 21.0565 21.0565 21.6814 21.6814 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 0.0000 0.0000 k = 0.2222 0.2222 0.2222 ( 1457 PWs) bands (ev): -40.7965 -40.7965 -12.9469 -12.9469 -12.7810 -12.7810 -12.7332 -12.7332 -5.4226 -5.4226 6.6092 6.6092 6.7423 6.7423 6.7978 6.7978 20.0013 20.0013 20.3795 20.3795 20.4003 20.4003 22.8671 22.8775 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 0.0000 0.0000 k = 0.2222 0.2222 0.3333 ( 1473 PWs) bands (ev): -40.7888 -40.7888 -12.9883 -12.9883 -12.8027 -12.8027 -12.7284 -12.7284 -5.0259 -5.0259 5.1845 5.1845 6.9690 6.9690 7.0997 7.0997 18.8600 18.8600 19.1865 19.1865 20.7980 20.7980 23.0123 23.0123 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 0.0000 0.0000 k = 0.2222 0.2222 0.4444 ( 1472 PWs) bands (ev): -40.7837 -40.7837 -13.0357 -13.0357 -12.8040 -12.8040 -12.7161 -12.7161 -4.7294 -4.7294 4.2771 4.2771 7.1310 7.1310 7.3926 7.3926 17.9978 17.9978 18.4201 18.4201 21.1192 21.1192 23.3042 23.3042 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 0.0000 0.0000 k = 0.2222 0.3333 0.3333 ( 1461 PWs) bands (ev): -40.7812 -40.7812 -12.9878 -12.9878 -12.8355 -12.8355 -12.7375 -12.7375 -4.6739 -4.6739 5.5010 5.5010 5.6110 5.6110 7.3204 7.3204 17.3280 17.3280 19.3887 19.3887 19.5633 19.5633 23.6991 23.6992 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 0.0000 0.0000 k = 0.2222 0.3333 0.4444 ( 1466 PWs) bands (ev): -40.7763 -40.7763 -13.0114 -13.0114 -12.8469 -12.8469 -12.7291 -12.7291 -4.4112 -4.4112 4.6800 4.6800 5.8212 5.8212 7.5303 7.5303 16.3728 16.3728 18.6545 18.6545 19.7710 19.7710 23.9778 23.9779 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 0.0000 0.0000 k = 0.2222 0.4444 0.4444 ( 1472 PWs) bands (ev): -40.7715 -40.7715 -13.0126 -13.0126 -12.8714 -12.8714 -12.7235 -12.7235 -4.1740 -4.1740 4.9440 4.9440 5.0078 5.0078 7.7112 7.7112 15.3733 15.3733 18.9339 18.9339 18.9569 18.9569 24.2498 24.2498 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 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 1463 PWs) bands (ev): -40.7739 -40.7739 -12.9843 -12.9843 -12.8197 -12.8197 -12.7927 -12.7927 -4.3147 -4.3147 5.7635 5.7635 5.8479 5.8479 5.9454 5.9454 17.5604 17.5604 17.9763 17.9763 17.9908 17.9908 26.5741 26.6013 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 0.0000 0.0000 k = 0.3333 0.3333 0.4444 ( 1462 PWs) bands (ev): -40.7690 -40.7690 -12.9982 -12.9982 -12.8340 -12.8340 -12.7871 -12.7871 -4.0456 -4.0456 4.9751 4.9751 5.9583 5.9583 6.1741 6.1741 16.7389 16.7389 17.1250 17.1250 18.2037 18.2037 26.9016 26.9018 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 0.0000 0.0000 k = 0.3333 0.4444 0.4444 ( 1466 PWs) bands (ev): -40.7643 -40.7643 -13.0016 -13.0016 -12.8457 -12.8457 -12.7924 -12.7924 -3.7712 -3.7712 5.1534 5.1534 5.2216 5.2216 6.2407 6.2407 15.9891 15.9891 17.3163 17.3163 17.3571 17.3571 27.5162 27.5162 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 0.0000 0.0000 k = 0.4444 0.4444 0.4444 ( 1454 PWs) bands (ev): -40.7596 -40.7596 -13.0028 -13.0028 -12.8300 -12.8300 -12.8270 -12.8270 -3.4672 -3.4672 5.2690 5.2690 5.3598 5.3598 5.3993 5.3993 16.3897 16.3897 16.4858 16.4858 16.5003 16.5003 27.7018 27.7019 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 0.0000 0.0000 the Fermi energy is 10.5835 ev ! total energy = -132.00583297 Ry Harris-Foulkes estimate = -132.00583297 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -56.18329984 Ry hartree contribution = 37.24130588 Ry xc contribution = -26.12101532 Ry ewald contribution = -86.94282369 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file NaCl.save init_run : 0.30s CPU 0.36s WALL ( 1 calls) electrons : 5.73s CPU 6.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.20s CPU 0.22s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 4.85s CPU 5.45s WALL ( 7 calls) sum_band : 0.78s CPU 0.80s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.10s CPU 0.11s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 525 calls) cegterg : 4.69s CPU 4.82s WALL ( 245 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.26s WALL ( 245 calls) addusdens : 0.05s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 2.53s CPU 2.58s WALL ( 1012 calls) s_psi : 0.08s CPU 0.09s WALL ( 1012 calls) g_psi : 0.00s CPU 0.01s WALL ( 732 calls) cdiaghg : 1.89s CPU 1.97s WALL ( 942 calls) cegterg:over : 0.13s CPU 0.12s WALL ( 732 calls) cegterg:upda : 0.10s CPU 0.09s WALL ( 732 calls) cegterg:last : 0.03s CPU 0.04s WALL ( 245 calls) cdiaghg:chol : 0.10s CPU 0.11s WALL ( 942 calls) cdiaghg:inve : 0.00s CPU 0.02s WALL ( 942 calls) cdiaghg:para : 0.10s CPU 0.14s WALL ( 1884 calls) Called by h_psi: h_psi:vloc : 2.34s CPU 2.35s WALL ( 1012 calls) h_psi:vnl : 0.19s CPU 0.22s WALL ( 1012 calls) add_vuspsi : 0.10s CPU 0.12s WALL ( 1012 calls) General routines calbec : 0.12s CPU 0.14s WALL ( 1257 calls) fft : 0.01s CPU 0.01s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 2.64s CPU 2.66s WALL ( 74884 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 1.48s CPU 1.46s WALL ( 75151 calls) PWSCF : 7.76s CPU 12.44s WALL This run was terminated on: 17: 5: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=