[Wien] 1-D potential plots.

[Stefaan Cottenier]

Perhaps lapw5 can help. As is explained in the first paragraph of Sec. 8.13 of the usersguide, by editing lapw5.def you can plot the potential instead of the density. And therefore also a potential difference. There is a file for the total potential (case.vtotal). There is probably not such a thing as case.vcore. But that seems the only missing ingredient.

Stefaan


Van: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] Namens Laurence Marks
Verzonden: woensdag 6 september 2017 5:41
Aan: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Onderwerp: [Wien] 1-D potential plots.

A useful diagram with pseudopotential codes is the plane average (e.g. x,y) of the potential. Any suggestions about how to do the equivalent in Wien2k, e.g. plot/calculate V_tot-V_core (without writing code, which is not hard, but...)?
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