[Pw_forum] cpmd2upf conversion

Jonathan Breeze breezejd at lsbu.ac.uk
Thu Jan 29 13:31:45 CET 2004

Thanks for the help Paolo, with regards to the CPMD potential. I'll have 
a look to see if it is a logarithmic mesh (if possible).

On the matter of D3, I will do what you suggested and update soem input 
data I used with version 1.1.2  and see if they agree.



Paolo Giannozzi wrote:

>On Wednesday 28 January 2004 16:33, Jonathan Breeze wrote:
>>In the upftool 'cpmd2upf', after reading the &POTENTIAL tag, the program
>>     read (iunps,*) mesh_, amesh
>>Unfortunately, the CPMD pseudopotential file only has a single entry
>>after &POTENTIAL (that is, no amesh value).
>there are several different formats of CPMD pseudopotentials, and no
>documentation. The converter works for one specific case, i.e., the only 
>one I know. "amesh" is a parameter of the logarithmic grid and can be 
>inferred from it: r(i) = r_0*exp(i*amesh) (grid not starting from 0)  or 
>r(i) = r_0*(exp(i*amesh) -1) (grid starting from 0). Maybe your CPMD 
>potential does not use a logarithmic grid.
>About your second question: I have been told that somebody is working 
>on D3 right now. If you have successfully used a previous version, you 
>can easily verify if the new version is working: the input data of D3.x and 
>of the phonon code is little changed from previous versions. 

Jonathan Breeze
Research Fellow
Centre for Physical Electronics and Materials
London South Bank University
103 Borough Road

Tel: +44(0)20 7815 7582
Fax: +44(0)20 7815 7599

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