First, using a version other than the latest version (WIEN2k 19.1) might
not be safe. You mentioned you did the scf (lapw0, lapw1, lapw2)
followed by a parallel optic calculation. If you look at the WIEN2k
updates page [1], you can see many improvements and fixes have been made
to those packa
Good afternoon Wien2k experts,
I am running wien version 17 (and I tried it on version 13) on an HP
Workstation unit with Ubuntu MATE 14.04.6 LTS, Desktop Environment 1.8.2.
The purpose of my calculation is to get the *Optical Properties of
Palladium, *single atom, with plots (and later on will ca
Another relevant information: when performing a sequential calculation
for a previously problematic K-grid (parallel execution), OPTIC works
without any error.
All the best,
Luis
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More information that can be important : the error occurs for some
"magic" K-grid numbers, even if a try less points than in a previous
successful "optic" calculation for the same system.
All the best,
Luis
2015-01-26 9:23 GMT-02:00 Luis Ogando :
> Dear Wien2k community,
>
Dear Wien2k community,
I am getting an error when using OPTIC in parallel that was previously
reported in the mailing list ( http://www.mail-archive.com/wien%40zeus.
theochem.tuwien.ac.at/msg06175.html ).
It looks like it should be solved in the latest version of Wien2k (
http://www.mail-arc
hello Blaha sir and all wien users,
Can anybody tell me the reason for the following error and how to solve
that...(error while running x optic)
emin,emax,nbvalmax -5.003.00
creating ust
kmin,kmax -12 -12 -24 12
What version of Wien2k are you using (cat $WIENROOT/VERSION)? It is
recommended to use 12.1. It includes a fix to SRC_optic/rint.f, which
seems related to your problem:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014888.html
Version 12.1 also includes another fix in SRC_optic/p
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