Hi, In my way,I usually test ecutrho = X*ecutwfc using scf or relax.I look the result of total energy or enthalpy. Such as: 1.ecutwfc=47 ecutrho=400, total energy= -290.983 2.ecutwfc=47 ecutrho=380, total energy= -290.993 So,I thought '2' is better than '1'.
Bests, Pine. 2011/5/31 Vi Vo <vovi47 at yahoo.com> > Dear All, > > In my calculation, I used a mixture of pseudo potentials, ie. > norm-conserving pp (NC pp) for one element and ultrasoft pp (US pp) for > another. If I don't specify ecutrho in the input, what will be the default > value for ecutrho for the ultrasoft pp. I know that for NC pp, ecutrho = > 4*ecutwfc, but I do not know if the same value is used for US pp. On the > other hand, if I specify ecutrho = 8*ecutwfc, then does the same value apply > to the NC pp. > > Thank you very much, > > Vi > University of Houston > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110531/f5a1baac/attachment.htm
