[Pw_forum] some suggestions regarding the DFT-D module

[pieremanuele canepa]

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

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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
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