[Pw_forum] pseudopotentials

[Chao Cao]

And we completely agree with Gabriele that 1. It is dangerous to deal  
with f-elements using DFT unless you know what you are doing 2. It is  
even more dangerous to deal with these elements with frozen-core  
approximations 3. These potentials are extremely difficult to generate.


Best,


Chao Cao

Ph. D. in Physics
Department of Physics and Quantum Theory Project
University of Florida
Gainesville, FL 32611
U. S. A.




在 May 26, 2009，3:47 PM， Gabriele Sclauzero 写道：

> Dear Sanjeev,
>
>    even if someone has all three ready for you (though i doubt it  
> could be possible), I
> hope you are well aware of the difficulties in threating such kind  
> of elements (i.e.
> Lanthanides, which have open-shell 4f electrons in valence) within  
> DFT.
>
> GS
>
> Sanjeev K. Gupta wrote:
>> Dear PWSCF Users,
>>
>> Please can anyone sent me pseudopotentials for praseodymium,  
>> Promethium
>> and Samarium.
>>
>>
>> Regards
>> Sanjeev Gupta
>>
>> S. K. Gupta
>>
>> PhD Candidate,
>>
>> Dept. of Physics,
>>
>> Bhavnagar University.
>>
>> Bhavnagar, 364 002., Gujarat.
>>
>>
>> <http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle? 
>> >
>>
>>
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>
> -- 
>
>
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