On Tue, May 31, 2011 at 2:24 PM, Vi Vo <vovi47 at yahoo.com> wrote: > Hi Duy, > > Thanks.? I see it in the output, but I was not sure how the ecutrho is set > for different PPs. ? If only one ecutrho in set in one calculation, it is > not a good idea to use a mixture of PPs, since then if ecutrho is set to be > N*ecutwfc, the same value is used for NC PP. > I think it is not a good idea to have 2 or more ecutrho in a single calculation because I don't know why we need to and how to implement :-) -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" > Vi > ________________________________ > From: Duy Le <ttduyle at gmail.com> > To: PWSCF Forum <pw_forum at pwscf.org> > Sent: Tue, May 31, 2011 10:29:36 AM > Subject: Re: [Pw_forum] Using mixture of pseudo potential > > On Tue, May 31, 2011 at 1:11 PM, Vi Vo <vovi47 at yahoo.com> wrote: >> Hi Pine, >> >> Thank you.? Yes, I know that I have to do different tests for ecutrho and >> ecutwfc, but my questions are different. I would like to know what is the >> default setting for ecutrho the code would assume. I restate my question >> as >> follows: >> >> If I forgot to specify the ecutrho, what default value of? ecutrho would >> the >> code assume for US PP?? (I guess it still uses the default >> ecutrho=4*ecutwfc). >> >> On the other hand, assuming I set the ecutrho=9*ecutwfc, does then the >> same >> value of ecutrho=8*ecutwfc also apply to NC PP, or does the value of >> ecutrho=4*ecutwfc will be used for NC PP. > > If there is nothing changed, according to the QE manual, the default > factor of 4 does not depend on the type of potential. > Also, there is only one ecutrho in a single calculation, and it is > written in the output (most of parameters can be found in the output). > > >> >> Thank you, >> > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > >> Vi >> >> >> ________________________________ >> From: lucking-pine <songsong19840614 at gmail.com> >> To: PWSCF Forum <pw_forum at pwscf.org> >> Sent: Mon, May 30, 2011 9:35:59 PM >> Subject: Re: [Pw_forum] Using mixture of pseudo potential >> >> 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 >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
