[Pw_forum] How to calculate DOS by Hybrid functionals.

Paolo Giannozzi giannozz at democritos.it
Tue Apr 13 11:14:52 CEST 2010

wujianchun wrote:

>  Could you tell me how to get the NORM-CONSERVING pseudopotential of Cd 

Yesterday I wasted some time updating the FAQs: the list of Frequently Asked
Questions that everybody should read (but nobody does) before asking.
This is what I was writing:

\paragraph{Where can I find pseudopotentials for atom X?}

If you do not find anything suitable in the ``pseudo'' page of the web
site links, we have bad news for you: you have to produce it by yourself.
You can use the \texttt{atomic} code, or else any other code for which
a converter to the UPF format exists.
New contributions to the PP table are very appreciated (and very scarce).
If X is one of the rare earths: please consider first if DFT is
suitable for your system! In many cases, it isn't (at least ``plain''
DFT: GGA and the like).

\paragraph{Is there a converter from format XYZ to UPF?}

What is available (no warranty) is in directory \texttt{upftools/}.
You are most welcome to contribute a new converter.

Bu the way, your previous question is also in the FAQ list:

\paragraph{Why is my parallel job crashing when reading input data /
doing nothing?}

If the same data work in serial execution, use
\texttt{code -inp input\_file} instead of \texttt{code $<$ input\_file}.
Some MPI libraries do not properly handle input redirection.

\paragraph{The code stops with an "error reading namelist xxxx"}

Most likely there is a misspelled variable in namelist xxxx.
If there isn't any (have you looked carefully? really?? REALLY???),
beware control characters like DOS control-M: they can confuse
the namelist-reading code. If this happens to the first namelist
to be read (usually "\&control") in parallel execution, see above.

Paolo Giannozzi, Democritos and University of Udine, Italy

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