Dear all users, I set london=.true. in the PW input file and the output is: ==================================================
Program PWSCF v.5.0.2 (svn rev. 9656) starts on 19May2014 at? 9:47:57? ???? This program is part of the open-source Quantum ESPRESSO suite ???? for quantum simulation of materials; please cite ???????? "P. Giannozzietal., 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.php ???? Parallel version (MPI), running on???? 8 processors ???? R & G space division:? proc/nbgrp/npool/nimage =?????? 8 ???? 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 ???? Waiting for input... ???? Reading input from standard input ???? ------------------------------------- ???? Parameters for Dispersion Correction: ???? ------------------------------------- ?????? atom????? VdW radius?????? C_6???? ??????? C????????? 2.744???????? 60.710 ??????? Au???????? 3.349??????? ******* ???? 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???????? 287???? 287???? 85??????????????? 27529??? 27529??? 4417 ???? Max???????? 288???? 288???? 86??????????????? 27534??? 27534??? 4424 ???? Sum??????? 2297??? 2297??? 687?????????????? 220247?? 220247?? 35371 ???? bravais-lattice index???? =??????????? 8 ???? lattice parameter (alat)? =?????? 4.6391? a.u. ???? unit-cell volume????????? =??? 3112.5884 (a.u.)^3 ???? number of atoms/cell????? =?????????? 13 ???? number of atomic types??? =??????????? 2 ???? number of electrons?????? =??????? 59.00 ???? number of Kohn-Sham states=?????????? 36 ???? kinetic-energy cutoff???? =????? 65.0000? Ry ???? charge density cutoff???? =???? 260.0000? Ry ???? convergence threshold???? =????? 1.0E-08 ???? mixing beta?????????????? =?????? 0.3000 ???? number of iterations used =??????????? 8? plain???? mixing ???? Exchange-correlation????? = BLYP ( 1 3 1 3 0) ???? EXX-fraction????????????? =??????? 0.00 ???? nstep???????????????????? =????????? 200 ================================================== I do not know why the value of C_6 parameter of Au is just a * symbol !!!!??? Any help will be appreciated, mm ShahidChamran University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140519/3c1e49c0/attachment.html
