Program PWSCF v.6.1 (svn rev. 13369) starts on 6Mar2020 at 14:33: 8 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 Serial version 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 Na.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2P renormalized file Cl.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 301 301 109 3479 3479 725 Title: ex_NaCl bravais-lattice index = 2 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 107.9734 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 38.2000 Ry charge density cutoff = 152.8000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 7.558904 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 Na read from file: /site/tl/home/adegary/espresso/pseudo/Na.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 05b4deb74e3932c23ab016979dc8b5d4 Pseudo is Projector augmented-wave + core cor, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1121 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /site/tl/home/adegary/espresso/pseudo/Cl.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 530da96d25dcb7781b0586ca00827062 Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1157 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98977 Na( 1.00) Cl 7.00 35.45300 Cl( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cl tau( 2) = ( 0.1250000 0.1250000 0.1250000 ) number of k points= 91 cart. coord. in units 2pi/alat highest occupied level (ev): 22.3978 ! total energy = -181.87353199 Ry Harris-Foulkes estimate = -181.87353202 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -1241.160547 Ry The total energy is the sum of the following terms: one-electron contribution = -65.04428795 Ry hartree contribution = 43.50459307 Ry xc contribution = -27.59974136 Ry ewald contribution = -71.63551237 Ry one-center paw contrib. = -61.09858337 Ry convergence has been achieved in 6 iterations Writing output data file pwscf.save PWSCF : 11.92s CPU 13.63s WALL This run was terminated on: 14:33:22 6Mar2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=