Does the procedure stay the same if I use modified Becke-John potential?
Yundi On Wed, Aug 31, 2016 at 5:12 PM, Yundi Quan <[email protected]> wrote: > Thanks. > > Yundi > > On Wed, Aug 31, 2016 at 11:27 AM, Peter Blaha < > [email protected]> wrote: > >> As mentioned before, you should not use case.vsp/vns. >> >> But there is a more or less "standard" method: >> >> Instead use the R2V option in lapw0 and create case.vtotal. >> >> The potential in this format can be used in lapw5 (see UG) to create V on >> a grid in a single plane. >> >> You can also use prepare_xsf_lapw (see UG) to create a 3D grid of the >> potential (in a format suitable for viewing in xcrysden, but I'm sure it >> can be converted easily to other formats). >> >> >> >> Am 31.08.2016 um 16:25 schrieb Yundi Quan: >> >>> Is there a way to convert the potential in case.vns and case.vsp into a >>> real space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} >>> and \vec{c} respectively? Thanks. >>> >>> >>> Yundi >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >>> [email protected]/index.html >>> >>> >> -- >> ------------------------------------------------------------ >> -------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: [email protected] WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >> ------------------------------------------------------------ >> -------------- >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> [email protected]/index.html >> > >
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