[Pw_forum] PBE usoft Mg ?

[Stefano Baroni]

Probably I should not suggest this, but I am pretty sure that the PBE  
PP will not differ much from PW91. So, if you are in a hurry, while  
you learn how to generate a proper pw91 PP, you could just fake the  
PBE PP file, by just changing the functional label and use it as if  
it was pw91 ... Once you have generate a new PP, let us know ... Take  
care - SB

On Apr 3, 2006, at 7:38 PM, H.S.Domingos wrote:

> Yes, so I will have to generate an Mg USP with PBE instead of Pw91.
> Does anyone have one already made and tested for MgO for example ?
>
> Thank you again and sorry I am new to PWSCF.
>
> Helder
>
>
> ====================================================================== 
> =
> |  Dr. Helder S.  
> Domingos                                             |
> |                                                                      
> |
> | INESC Microsyst & Nanotechnol, Lisbon, P-1000  
> Portugal              |
> |  
> and                                                                 |
> | R&D unit for  Molecular Chemical  
> Physics                            |
> | Chemistry Department, University of  
> Coimbra                         |
> ====================================================================== 
> =
>
>
> On Mon, 3 Apr 2006, Stefano Baroni wrote:
>
>> just a guess: the two pp's seem to have been generated using  
>> different functionals (O=>pbe, Mg=>pw91), which is inconsistent.
>> S.
>>
>> On Apr 3, 2006, at 7:06 PM, H.S.Domingos wrote:
>>
>>> I have a problem that if I use
>>> O  15.9994 O.pbe-rrkjus.UPF
>>> Mg 24.3050 Mg.pw91-np-van.UPF
>>> I get
>>>    from readpp : error #         2
>>>     inconsistent DFT read
>>> what is it ?
>>> Sorry !
>>> Helder
>>> ==================================================================== 
>>> ===
>>> |  Dr. Helder S.  
>>> Domingos                                             |
>>> |                                                                    
>>>   |
>>> | INESC Microsyst & Nanotechnol, Lisbon, P-1000  
>>> Portugal              |
>>> |  
>>> and                                                                  
>>> |
>>> | R&D unit for  Molecular Chemical  
>>> Physics                            |
>>> | Chemistry Department, University of  
>>> Coimbra                         |
>>> ==================================================================== 
>>> ===
>>> On Mon, 3 Apr 2006, Paolo Giannozzi wrote:
>>>> On Monday 03 April 2006 15:06, H.S.Domingos wrote:
>>>>> I would like to ask if anyone has used a PBE usoft potential for
>>>>> Magnesium with PWSCF ?
>>>>> I have tried to find one and could not. Are there any  
>>>>> impediments in
>>>>> the generation of a potential of this type for Mg ?
>>>> there are no impediments, but it is not a big deal, if you need a
>>>> 2-electron PP: Mg is not that hard.  An ultrasoft PP may be needed
>>>> only if for some reason you need semicore electrons in Mg.
>>>> Paolo
>>>> -- 
>>>> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
>>>> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513
>>>> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
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>>
>> ---
>> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
>> Trieste
>> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
>>
>> Please, if possible, don't  send me MS Word or PowerPoint attachments
>> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>>
>>
>>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



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