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From: Eric J. W. <ej...@wm...> - 2008-06-12 21:27:27
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Dear Søren, As you go from 28 to 29 electrons in the copper atom (i.e. from +1 to neutral), all of the eigenstates are going to increase in energy. Eventually, near or at Cu neutral, the 4p-state is going to not be able to bind much charge and there may not be a bound state solution for the 'p' occupation you are trying. Unless explicitly specified (by setting the # electrons to a negative number) OPIUM will continue to try and find a bound solution for all states. If it can't, it will give up with many messages in the logs complaining of unbound states being found. For the parameters in the tutorial: 400 1.00 - 410 0.00 - 320 10.00 - as a valence configuration should work fine. Just don't try an populate the p-state. Hope this helps, Eric Søren Smidstrup wrote: > Hey everyone. > > After not having used Opium for a couple of year, I decided that I > wanted to start using it again, and > to refresh my mind on how to operate the program, I started on reading > the excellent tutorial. > > However I came across something that had my mind puzzled. > > When I read the configuration file for Copper in the tutorial it looks > like this: > [Atom] > Cu > 8 > 100 2.00 - > 200 2.00 - > 210 6.00 - > 300 2.00 - > > 310 6.00 - > 400 0.10 - > 410 0.10 - > 320 9.80 - > > However it only adds up to 28 eletrons, and not the 29 electrons that > Copper has. However if I try to add an additional electron to the > configuration, it goes more or less haywire. > > > Is this a ''bug'' in the tutorial or are there some secret reason for > not using the all 29 electrons for the all-electron calculation? > > As a second note, do anyone have a working input file with 11 valence > > electrons for Copper that works with Opium 3.1? > > Best regards, > Søren Smidstrup > > ------------------------------------------------------------------------ > > ------------------------------------------------------------------------- > Check out the new SourceForge.net Marketplace. > It's the best place to buy or sell services for > just about anything Open Source. > http://sourceforge.net/services/buy/index.php > ------------------------------------------------------------------------ > > _______________________________________________ > Opium-talk mailing list > Opi...@li... > https://lists.sourceforge.net/lists/listinfo/opium-talk > |