Dear all, (P. Giannozzi) Yesterday, I was playing with the London dispersion DFT-D implemented in QE (PWscf) by Barone and coworkers. I realised that PWscf does print a set of ******* whenever the C6 constant, associated to one species, is larger that 999 (i.e. atom with Z larger than 49).
Looking at the printing line in module mm_dispersion.f90 in Modules the number of correct digits is printed changing F7.3 (in ----> line, see below) to F8.3 or F9.3/ ] WRITE ( stdout ,'( /, 5X, "-------------------------------------" , & & /, 5X, "Parameters for Dispersion Correction:" , & & /, 5X, "-------------------------------------" , & & /, 5X, " atom VdW radius C_6 " , / )' ) DO ata = 1 , ntyp ! ----> WRITE (stdout , '( 8X, A3 , 6X , F7.3 , 8X , F9.3 )' ) & atom_label ( ata ) , R_vdw ( ata ) , C6_i ( ata ) ! END DO I guess it would be also nice printing the composed Cij just below. Eventually I was wondering why PWscf doesn't print the dispersion magnitude on the final energy? It would be nice to see it somewhere. Thanks, Piero -- *Please consider the environment before printing this e-mail.* ** Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom e-mail: pc229 at kent.ac.uk mobile: +44 (0) 772-9756456 ----------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111010/1d86cdf7/attachment.htm