[Pw_forum] PP by atomic.x

Karoly Nemeth nemeth at anl.gov
Mon Feb 2 21:30:54 CET 2009


Thank you very much Paolo for calling my attention to these example files. 
The fact that in atomic_doc/pseudo-gen there were example files stopped me 
from looking also elsewhere for example files.
Thanks a lot again:

Karoly

>> I am trying to reproduce Ru.pbe-n-van.UPF from the PP library of
>> PWSCF,
>> by atomic.x.
>
> that PP was generated using the original Vanderbilt code, not by the
> "atomic" code (whose executable is called "ld1.x", for no better reason
> than the original code from which it descend used to be called "ld1"
> once upon a time). The latter uses a different logic to generate US PP.
> You may find some inspiration in the following sample file for Ru:
>    atomic_doc/pseudo_library/PBE/SRRu.pbe-rrkjus.in
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy


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