press is the external pressure you want to balance. press_conv_thr is the tolerance you accept to decide when to stop. (I think that the default is 0.5 kBar and should be ok) stefano
mohnish pandey wrote: > Dear users! > I have subtle confusion between "press" and > "press_conv_thr" . What does the Target pressure implies? And why we > are using thee two parameters for pressure convergence. As in my case > energy and force(=0.000) are converging but pressure is not > converging so finally I am not achieving convergence with respect to > ion dynamics. So pressure is creating a problem for me. Can anybody > please help me out.? > > Thanks in advance. > MOHNISH > > -- > Mohnish Pandey > Y6262,4th Year Undergraduate, > Department of Chemical Engineering, > IIT KANPUR > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
