[Pw_forum] Using mixture of pseudo potential
songsong19840614 at gmail.com
Tue May 31 06:35:59 CEST 2011
In my way,I usually test ecutrho = X*ecutwfc using scf or relax.I look the
result of total energy or enthalpy.
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'.
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,
> University of Houston
> Pw_forum mailing list
> Pw_forum at pwscf.org
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