Dear Apsi, I might be getting the description wrong but what I want to do is to place an adsorbate(Carbon monoxide) on the surface and run a calculation to get the energy involved.
And the literature I have seen, which is guiding me, has the crystal cell looking perfectly like a well-oriented-vertical-standing cell (I do hope you understand). I have attached a png file of the surface i have. But do I need to do something about the way a cell looks before I place adsorbates on a surface to run calculations on them please. Literature: Density functional theory study of the effect of alloying additions on sulfur adsorption on nickel surfaces. Authors : Oleksaandr I. Malyi, Ping Wu Applied Science 264(2013) 320-328 Thank you, Happy Holidays, Regards, Elliot On 12/30/2013 03:36 PM, Ari P Seitsonen wrote: > Dear Elliot, > > Sorry, but what do you mean with "straight"? I could not open the > picture, it was apparently an absolute path. Do you mean that you want it > to be aligned along the z axis? > > If you give us a further hint, probably we can help you. > > Greetings from Zurich, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Physikalisch-Chemisches Institut der Universitaet Zuerich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > On Mon, 30 Dec 2013, Elliot Menkah wrote: > >> Hello, >> >> I have a slab surface of nickel 111 with the cubic crystal cell slanted. >> >> nickel-111-3x3surf.png >> >> Can i make it sit straight? >> >> I want to orient it to sit straight. >> >> How do i do that please? >> >> Thank you. >> >> Happy Holidays >> >> Thank you. >> >> -- >> Elliot S. Menkah >> Research Student - Computational Chemistry/ Computational Material Science >> Theoretical and Computational Chemistry >> Dept. of Chemistry >> Kwame Nkrumah UNiversity of Sci. and Tech. >> Kumasi >> Ghana >> >> Tel: +233 243-055-717 >> >> Alt Email: elliotsmenkah at gmail.com >> elliotsmenkah at hotmail.com >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Elliot S. Menkah Research Student - Computational Chemistry/ Computational Material Science Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah UNiversity of Sci. and Tech. Kumasi Ghana Tel: +233 243-055-717 Alt Email: elliotsmenkah at gmail.com elliotsmenkah at hotmail.com -------------- next part -------------- A non-text attachment was scrubbed... Name: nickel-111-3x3surf.png Type: image/png Size: 77100 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131230/aa6d865b/attachment.png
