[Pw_forum] RRKJ pseudopotentials and raman calculations

[Eric J. Walter]

Merlin Meheut wrote:
> Eric J. Walter a écrit :
>   
>> Paolo Giannozzi wrote:
>>   
>>     
>>> Merlin Meheut wrote:
>>>
>>>   
>>>     
>>>       
>>>> If I have well understood what you said, rrkj ("optimized") 
>>>> pseudopotentials generated with opium are also ultrasoft.
>>>>     
>>>>       
>>>>         
>>> I don't think so. DO you have any evidence of this?
>>>
>>> P.
>>>   
>>>     
>>>       
>> OPIUM makes norm conserving pseudopotentials only.  No ultrasoft.
>>
>> Eric
>>
>>
>>   
>>     
>
> I understand now. My confusion comes from the fact that, to my knowledge,
> there is no norm-conserving pseudopotentials generated using the RRKJ 
> algorithm
> on the official website. Is there a reason for this?
>
> Merlin
>
>
>   
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>>   
>>     
>
>
>   
Both ld1 and opium generate norm-conserving psps using the RRKJ method.  
The RRKJ method
(also called "optimized") is standard norm-conserving psp generation 
method, just like Troullier-Martins.
The RRKJ method can also be used as a starting point for generating an 
ultrasoft  psp, in which case
is sometimes referred to as RRKJ-US.  Only the ld1 code can do this, 
however.

Eric