A more general comment. As described in the user guide, for every command
there is a .def file, for instance lapw1.def or uplapw1.def. This file is
created by the x command. If you read the relevant .def file you will see
that it has the unit number as well as the file name. You can then track
back to what is wrong, perhaps as Gavin says mixing spin and no spin.
You can do the same for all commands. It is a good learning experience to
look, and also look and understand what the x command is doing.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
On May 20, 2012 8:43 PM, Gavin Abo gsabo at crimson.ua.edu wrote:
The error message can not open unit 18 seems incomplete.
I can only guess that maybe you mixed a non-spin polarized and spin
polarized run.
See:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013366.html
You can also find some other posts on the unit 18 error by older
archives search at: http://www.wien2k.at/reg_user/mailing_list/
On 5/20/2012 3:39 PM, Mouna Mesbahi wrote:
hello;
Please I have a system in which I have a nickel atom (transition material)
in the optimization stage I afffiche error in lapw1 (can not open unit 18) how
to solve this problem please
thank you in advance
cordially mouna
*De :* Mouna Mesbahi mouna.mesbahi at yahoo.fr mouna.mesbahi at yahoo.fr
*? :* wien at zeus.theochem.tuwien.ac.at wien at
zeus.theochem.tuwien.ac.at
wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at
*Envoy? le :* Vendredi 20 janvier 2012 13h36
*Objet :*
I have already tried the dituted semicondictors please i want to ask
you if it is obliged to pass by the generation of supercelle to add the
impurity
thank you in advance
cordially mouna Mesbahi
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