[Pw_forum] pseudopotential conversion

[Silviu Zilberman]

That is not the case for me, since I ran two identical calculations with 
PW code, just changing the format of the PP.

Silviu.

Francesco Antoniella wrote:

>Il gio, 2004-03-25 alle 18:20, Silviu Zilberman ha scritto:
>  
>
>>I tested the converter some time ago, and there are slight 
>>disagreements. I generated a NCPP (with the 'atom' code), and used it as 
>>input once in the original pw format, and once after converting to UPF. 
>>The differences in the energy are not huge, of the order of third/fourth 
>>decimal digit. It seems like a roundoff error of the converter. 
>>    
>>
>I remember a little difference caused from the choice of simpson
>integration routine: at the time of the writing of the converter we
>choose to use the integration routine from the PWSCF code that is
>slightly different from the cmpd one.
>This can account for the little differences.
>Francesco
>  
>
>>In most 
>>cases these would be minor differences, however for me it made a difference.
>>
>>Silviu.
>>
>>Paolo Giannozzi wrote:
>>
>>    
>>
>>>On Thursday 25 March 2004 15:29, Massimiliano Bonomi wrote:
>>>
>>> 
>>>
>>>      
>>>
>>>>Is it possible to convert a pseudopotential in UPF format to a format
>>>>suitable for cpmd??
>>>>   
>>>>
>>>>        
>>>>
>>>it is, but you have to write a converter. A converter for the other way 
>>>round is available, but little tested. Anyway, the most recent version
>>>(> november 2003) of cpmd should read the UPF format, at least for
>>>norm-conserving PPs
>>>
>>>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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>>>
>>>      
>>>
>>-- 
>>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>Zilberman Silviu, PhD
>>Post doctoral research associate
>> 
>>213 Frick Laboratory, Department of Chemistry 
>>Princeton University
>>Princeton, NJ 08544
>> 
>>phone: 609-258-1834
>>fax:   609-258-6746
>>silviu at Princeton.EDU
>>Yahoo! Messenger ID: silviu_zilberman
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>>    
>>
>
>
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-- 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Zilberman Silviu, PhD
Post doctoral research associate
 
213 Frick Laboratory, Department of Chemistry 
Princeton University
Princeton, NJ 08544
 
phone: 609-258-1834
fax:   609-258-6746
silviu at Princeton.EDU
Yahoo! Messenger ID: silviu_zilberman
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