[Pw_forum] Using mixture of pseudo potential
Vi Vo
vovi47 at yahoo.com
Tue May 31 19:11:48 CEST 2011
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.
Thank you,
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
>
>
>
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