Have you looked into the right files ? From which file are the forces below?
Check case.outputM. It should tell you if it really stopped because forces are
all small
or because it could not do better (RMT overlap or inconsistencies of E and
F,...)
In this file you find at the beginning a list
was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120913/99dac257/attachment.htm
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120913/c1bc9a81/attachment.htm
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120913/ee29241d/attachment.htm
at
zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120913/0d9ce0c6/attachment-0001.htm
You did not read or understand the e-mail of Peter
What you give is for sure not the case.inst file created by instgen_lapw.
Does the error appear with the case.inst file created by instgen_lapw ?
If you change the inst file by hand you should know what you are doing
otherwise lstart just
Dear John
I guess the rMTs of Wien2k have not much to do with the rMT you need for LEED
as it for example known from Pendry's LEED codes (KKR type) .
To calculate the scattering phase shifts you will need to use the complete
potential but
in Wien you have an interstitial and you don't know
I do not know what exactly you need, but just a remark:
One can expand the interstitial potential (fourier series) into Besselfunctions
from any center and thus extend the potential from RMT on to some larger
sphere (e.g. a WS sphere)
Am 13.09.2012 22:54, schrieb Fecher, Gerhard:
Dear John
I
...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120913/2c8bce9c/attachment.htm
9 matches
Mail list logo
