[Pw_forum] How to generate the pseudopotential using virtual.x
baroni at sissa.it
Wed Sep 26 08:13:13 CEST 2007
I am not sure I really get your point.
I understand you would like to add virtual-crystal capabilities to
If I remember correctly, it was a deliberate choice to leave PC
capabilities out of PWscf itself, and to delegate them to the prior
generation of an appropriate pseudopotential, which may require some
interpolation or other numerical tweaking. There is nothing magic
about it. If the code complains, it is only that the data you have
generated are different from what the code expects. By "different" I
do not mean "wrong", I mean "in the wrong format", "wrong in number",
or the like ...
On Sep 26, 2007, at 5:07 AM, wangjunjie1981_0 wrote:
> Dear all
> Thank you very much for your help, i basically understand your
> ideas, but i look the interpolate sentences in the source file
> virtual.f90. I want to know whether the interpolate can be
> implemented in PWSCF-self. If the interpolate is operated by hand,
> the error is easily happen. I can not certain the results is
> correct or not.
> Best regards
> Junjie Wang
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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