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
Reply-To: A Mailing list for WIEN2k users
To: wien@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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