[Pw_forum] How to calculate DOS by Hybrid functionals.

wujianchun jcwu.suda at hotmail.com
Tue Apr 13 11:47:54 CEST 2010


Dear Paolo and  Linh,

Thanks a lot!



Jianchu Wu
> Date: Tue, 13 Apr 2010 11:14:52 +0200
> From: giannozz at democritos.it
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] How to calculate DOS by Hybrid functionals.
> 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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