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From: Eric J. W. <ew...@pa...> - 2004-07-29 15:34:48
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Dear Keith, I think that generating Opium potentials for CASTEP is a great idea and shouldn't be too hard. I would be happy with this. Maybe you could mail me an example of a CASTEP potential so I could look it over (I don't have a copy of CASTEP). I suggest you read get the source (if you haven't already) and read through $OPIUM/src/output/do_ncpp.c I think this is most straight forward output format. There is no documentation written about the internal data structures. But I can answer any questions you have. BTW, the units throughout the code (unless explicitly specified) are Rydbergs and Bohrs. About Ti, Opium is a single projector (for each 'l') code only (for now!). What the Ti example shows is construction of a semicore potential. In this case, the 3s projector is constructed and then used for both the 3s and 4s states. Have a good day, Eric Date: Thu, 29 Jul 2004 15:28:15 +0100 Eric J. Walter wrote: >I was updating the web pages yesterday to correspond >to a new release (v1.0.1) of Opium. Because of this, >the website was down for a while last night. > >Please let me know if you still can't access the site. Ah, that's better. I'm getting a completely different website now. So another few questions: I would like to try generating pseudopotentials for CASTEP, and there seem to be two possible routes. 1) Add a new output backend to OPIUM 2) Add a new input frontend to CASTEP. It looks as if the OPIUM backends are quite short and simple so this might be straightforward. But adding, eg a fhi98pp reader to CASTEP would read in a wider range of PSPs. Does anyone have any opinions on this? Is there any information on the internal data structures, units etc of OPIUM? Final question: It appears from the Ti configuration file that OPIUM can generate pseupdopotentials with more than one projector per angular momentum state. (ie 3s and 4s for an unfrozen semicore for Ti). Is this correct? sincerley Keith Refson -- Dr Keith Refson, Building R3 Rutherford Appleton Laboratory Chilton Didcot kr AT isise Oxfordshire OX11 0QX DOT nd DOT rl DOT ac DOT uk ------------------------------------------------------- This SF.Net email is sponsored by BEA Weblogic Workshop FREE Java Enterprise J2EE developer tools! Get your free copy of BEA WebLogic Workshop 8.1 today. http://ads.osdn.com/?ad_id=4721&alloc_id=10040&op=click _______________________________________________ Opium-talk mailing list Opi...@li... https://lists.sourceforge.net/lists/listinfo/opium-talk ----- End forwarded message ----- |