[Wien] x lapw5 in w2web defines lapw5.def ?

[tran at theochem.tuwien.ac.at]

Hi,

A solution is to manually replace case.clmval by case.r2v
in lapw5.def and then execute lapw5 from the command line
the following way:
lapw5 lapw5.def (or lapw5c lapw5.def)

If you are using WIEN2k_18, then there is the option
-exchange which means to use case.r2v (see user's guide).

F. Tran

On Wednesday 2018-08-01 17:35, Luc Fruchter wrote:

>Date: Wed, 1 Aug 2018 17:35:15
>From: Luc Fruchter <luc.fruchter at u-psud.fr>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] x lapw5 in w2web defines lapw5.def ?
>
> Dear users,
>
> I am trying to plot the case.r2v density, using the w2web interface.
>
> It seems that the "x lapw5" button of the electron-density task does more than 
> simply execute lapw5, as the lapw5.def file (supposed to be an input) will be 
> changed back after this to the default options (so, it is not possible to use 
> the case.r2v file as an input, as it is reset to case.clmval).
>
> Is the only way to go around this to use command lines to run lapw5 ?
>
> By the way, is there a more recent user-friendly interface scheduled for 
> wien2k (it does not seem to evolve as much as wien2k does) ?
>
>
> kind regards
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