=?gb2312?B?u9i4tA==?=:Re: [Pw_forum] Two problems for pseuodopotential choosing
wjyin at fudan.edu.cn
wjyin at fudan.edu.cn
Sun May 8 14:06:30 CEST 2005
Thanks for your useful help.
My second question could not be presented clearly.
When sovling Kohn-Sham equation by plane-wave pseudopotential
method , we
deal different valence pseudowave of momentum l=0,1,2... with
non-local l-dependent pseudopotential. Thus is illustrated in 220-221,
III, <<Electronic Structure>>(by Richard M.Martin).
As approximation, we are not necessary using large l
Could I set this maximum l in PWSCF . or it could be decided in
----- 原邮件 -----
从: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
日期: 星期日, 五月 8日, 2005 下午5:55
主题: Re: [Pw_forum] Two problems for pseuodopotential choosing
> On Sun, 8 May 2005 wjyin at fudan.edu.cn wrote:
> YW> Dear all,
> dear yin wanjian,
> YW> I have encountered problems about pseudopotential.
> YW> One is,
> YW> I just want to use the well-know simple BHS
> pseuodopotential which
> YW> parameters is directly given by Bachelet,Hamann and Schluter
> in 1982,
> YW> rather than ones generated by all-electron calculation again.
> YW> Could any pseudopotential generation software generate this
> YW> BHS psp just from the given parameters in 1982 which could
> also be
> YW> used by PWSCF.
> the strategy for getting BHS potentials into pwscf would be to
> turn the potential parameters into a numerical potential.
> please have a look at the espresso sourcecode.
> in upftools/ncpp2upf.f90 around line 100-140 you'll find evidence,
> that this converter supports BHS potentials in a specific format
> (the old pwscf format).
> so you could either hack this converter to read the BHS parameters
> fromthe console or create potential files conforming to this
> format so you
> can convert them into UPF format.
> YW> The other is,
> YW> Is there any input parameter which determins the maximum
> YW> momentum for used pseudopotential. For a simple example, I
> just want
> YW> to use l=0 pseudopotential for all valence electrons calculation.
> do i understand you correctly, that you want to use a fully local
> pseudopotential? i am not aware of a flag that allows to set that,
> but you could follow a similar route as outlined above. simply
> copy the l=0 potential for all angular momentum, you'd want
> to include and then convert to UPF format.
> best regards,
> YW> Your help will be greatly appreciated!
> YW> Yin Wanjian
> YW> _______________________________________________
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> Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-
> bochum.deLehrstuhl fuer Theoretische Chemie Phone: ++49
> Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-
> 14045D-44780 Bochum http://www.theochem.ruhr-uni-
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