[Pw_forum] questions about vc-relax or geomtry optimization

[Marcel Mohr]

Dear experts

Now a question arises from myself:

In the link below the parameter wmass is set as 0.0015 (amu)
How is that chosen, as the default is the sum of the masses in the unit 
cell? That would be 2 times the mass of an As atom, \approx 150 amu .
This would be 5 orders of magnitude larger?

Thanks in advance
Marcel




On Mon, 20 Aug 2007, Yuanliang Xie wrote:

> Dear jideson,
>  Please see this link ,
> http://www.vlab.msi.umn.edu/events/download/VCS_tutorial.pdf
>
> ÿÿ 2007-08-20ÿÿÿÿ 09:25 +0800ÿÿjidesonÿÿÿÿÿÿ
>> Dear experts,
>>      I read some  emails about vc-relax in this list, but  still have
>> some questions.  It seems that  geometry optimization (both cell and
>> atomic postions) in pwscf is a diffcult job than other softwares such as
>> CASTEP.  Can you give me a step-by-step tutorial ?
>>    By the way , another question , are there differences between cp.x
>> and cpmd(www.cpmd.org) code ?  Thanks!
>>
>>
>>
>> Best regards
>>
>> Jideson
>>
>> _______________________________________________
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> -- 
> Yuanliang Xie <xylnew at gmail.com>
>
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