Dear all, (P. Giannozzi) <br><br>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). <br>
<br>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/ <br>]<br><br> WRITE ( stdout ,'( /, 5X, "-------------------------------------" , &<br>
& /, 5X, "Parameters for Dispersion Correction:" , &<br> & /, 5X, "-------------------------------------" , &<br> & /, 5X, " atom VdW radius C_6 " , / )' )<br>
DO ata = 1 , ntyp<br> !<br> ----> WRITE (stdout , '( 8X, A3 , 6X , F7.3 , 8X , F9.3 )' ) &<br> atom_label ( ata ) , R_vdw ( ata ) , C6_i ( ata )<br>
!<br> END DO<br><br>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.<br>
<br>Thanks, Piero<br clear="all"><br>-- <br><div><font><i><font color="#008000" face="Arial">Please consider the
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