Re: [Wien] STM
STM simulations make only sense for a surface. You cannot make STM for a bulk ??? 3ddens does not include tip vibrations, but is very fast and conveniently lets you choose the best hight above the surface to reproduce experimental images. Be careful with the STM mode of lapw5 in cases with angles differing from 90 degrees ! STM simulations are always a bit of an art, because the quality of the experimental STM images changes a lot with group / time / Am 07.12.2018 um 03:32 schrieb Lawal Mohammed: Dear Developers and Users, I need some advice on using the 3ddens program. My interest is to simulate STM image of a 3D system to compare with our experimental results. My questions are: Whether it's possible for 3D system. What determine the size of the grid points? Do I have to edit any file in my case directory before x 3ddens -XX? I want to test run using TiC, what are the general tips? Any hint is highly appreciated. Thanks a lot for your time. With kind regards. */Lawal /* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] STM
I have no idea how good/bad 3ddens is for STM. I know lapw5 works and agrees fairly well with experiment for insulators if you use reasonable values for the tip vibrations. (Ignoring tip vibrations leads to images with too high resolution.) On Thu, Dec 6, 2018, 20:33 Lawal Mohammed wrote: > Dear Developers and Users, > > I need some advice on using the 3ddens program. My interest is to simulate > STM image of a 3D system to compare with our experimental results. > My questions are: > > Whether it's possible for 3D system. > What determine the size of the grid points? > Do I have to edit any file in my case directory before x 3ddens -XX? > > I want to test run using TiC, what are the general tips? Any hint is > highly appreciated. > > Thanks a lot for your time. > > With kind regards. > > > *Lawal * > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] STM
Dear Developers and Users, I need some advice on using the 3ddens program. My interest is to simulate STM image of a 3D system to compare with our experimental results. My questions are: Whether it's possible for 3D system.What determine the size of the grid points?Do I have to edit any file in my case directory before x 3ddens -XX? I want to test run using TiC, what are the general tips? Any hint is highly appreciated. Thanks a lot for your time. With kind regards. Lawal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
