[Wien] error in SCF calculation
Paresh Chandra Rout
pareshchandra at iiserb.ac.in
Thu Sep 22 14:50:00 CEST 2016
Dear w2k users and developers,
I am facing an error as follows
error: command WIEN2k_14.2_TGZ/mixer mixer.def failed
> stop error
I did not encounter this error before. All my calculation was running fine
with this version of wien2k . I tried to run single point calculation on
three
different system, but in all cases I am getting the same error as above
just after the scf cycle-3. I have attached my case.dayfile for different
system. Any help to resolve this issue would be highly appreciated .
Kind Regards,
Paresh Chandra Rout
Research Scholar
Indian institute of Science Education and Research Bhopal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160922/a1859427/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BFO.dayfile
Type: application/octet-stream
Size: 4979 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160922/a1859427/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CaRuO3_SP.dayfile
Type: application/octet-stream
Size: 7333 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160922/a1859427/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mixer.def
Type: application/octet-stream
Size: 946 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160922/a1859427/attachment-0002.obj>
More information about the Wien
mailing list