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Dear Paolo and Linh,<BR>
Thanks a lot!<BR>
<BR>
Rgds<BR>
Jianchu Wu<BR> <BR>> Date: Tue, 13 Apr 2010 11:14:52 +0200<BR>> From: giannozz@democritos.it<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] How to calculate DOS by Hybrid functionals.<BR>> <BR>> wujianchun wrote:<BR>> <BR>> > Could you tell me how to get the NORM-CONSERVING pseudopotential of Cd <BR>> <BR>> Yesterday I wasted some time updating the FAQs: the list of Frequently Asked<BR>> Questions that everybody should read (but nobody does) before asking.<BR>> This is what I was writing:<BR>> <BR>> ================<BR>> \paragraph{Where can I find pseudopotentials for atom X?}<BR>> <BR>> If you do not find anything suitable in the ``pseudo'' page of the web<BR>> site links, we have bad news for you: you have to produce it by yourself.<BR>> You can use the \texttt{atomic} code, or else any other code for which<BR>> a converter to the UPF format exists.<BR>> New contributions to the PP table are very appreciated (and very scarce).<BR>> If X is one of the rare earths: please consider first if DFT is<BR>> suitable for your system! In many cases, it isn't (at least ``plain''<BR>> DFT: GGA and the like).<BR>> <BR>> \paragraph{Is there a converter from format XYZ to UPF?}<BR>> <BR>> What is available (no warranty) is in directory \texttt{upftools/}.<BR>> You are most welcome to contribute a new converter.<BR>> ================<BR>> <BR>> Bu the way, your previous question is also in the FAQ list:<BR>> <BR>> ================<BR>> \paragraph{Why is my parallel job crashing when reading input data /<BR>> doing nothing?}<BR>> <BR>> If the same data work in serial execution, use<BR>> \texttt{code -inp input\_file} instead of \texttt{code $<$ input\_file}.<BR>> Some MPI libraries do not properly handle input redirection.<BR>> <BR>> \paragraph{The code stops with an "error reading namelist xxxx"}<BR>> <BR>> Most likely there is a misspelled variable in namelist xxxx.<BR>> If there isn't any (have you looked carefully? really?? REALLY???),<BR>> beware control characters like DOS control-M: they can confuse<BR>> the namelist-reading code. If this happens to the first namelist<BR>> to be read (usually "\&control") in parallel execution, see above.<BR>> <BR>> -- <BR>> Paolo Giannozzi, Democritos and University of Udine, Italy<BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR> <br /><hr />使用新一代 Windows Live Messenger 轻松交流和共享！ <a href='http://www.windowslive.cn/messenger/' target='_new'>立刻下载！</a></body>
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