[Wien] in1new_klist

[Yue Hai]

Dear Stefaan Cottenier:
 Thanks for your reply. Furthermore, if I change the RKmax during the SCF 
(first use smaller RKmax, save_lapw, then use larger one to 
continue)instead of changing the k point, is this the procedure also right?
 
Best regards
Hai


>From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.ac.be>
>Reply-To: wien at zeus.theochem.tuwien.ac.at
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] in1new_klist
>Date: Sun, 14 Dec 2003 09:59:01 +0100
>
> > So I want to  know if the fellowing process is right?
> >   1.first calculate the system with a crude k-point mesh:
> >      runsp_lapw -in1new 4 -cc 0.001
> >   2.Then save_lapw
> >   3.x kgen (to produce large number of k point in IBZ)
> >   4.Then use the large k-point mesh to contiue calculation the
>system:
> >    runsp_lapw -in1new 4 -cc 0.0001
> >  That is to say, if we change the k point in the SCF, how about the
> > option "-in1new"?
>
>This procedure is correct. As you say, you should continue to use -
>in1new (with runsp_lapw), and that is exactly what you do in step 1
>qnd step 4 (-in1new affect case.in1 only, hence lapw1 only, so it is a
>switch for run(sp) only, not for save_lapw or x kgen).
>
>Stefaan
>
>
>
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