Move the H away from the O until:
a) The BVS is reasonable
b) The OH bond distance is standard.
This requires some thought.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
Hi,
As Dr. Marks pointed out earlier in thread:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19343.html
& https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19331.html
about missing of Hydrog in struct file of KHfOxalate (formula :
K4Hf(C2O4)4.5H2O). Could not
Helli wien users
I want to know in which approach the magnetism is treated in wien2k code?
We know that the Fe metal in bcc structure is ferromagnetic and is
considered as having a dual nature itinerant and localized.
How is teated this magnetic state in wien2k code?
Best regards
--
Dr.
The arguments to the sed command are probably not being satisfied then.
I don't recall you ever mentioning, does the "sed: Command not found"
only appear in cycle 8 or did it occur in the previous cycles? If only
in cycle 8, something likely went awry in the previous cycles. Since
you doing
Thank you.
Recently I tried to check also PbSe and there I saw this problem. With RLOs
when I go above de=8 the total energy starts to increase and SO also behaves
strangely. I understood that there is a problem with RLO and tried to do the
calculations without RLO. From your answers I
Yes, with distortions the symmetry gets lower and you may get different
multiplicity.
I can see at least ONE rule that you violated:
Used identical RMTs within such calculations. You cannot change RMTs
from one to the next structure, since your energies become non-comparable.
Your Al-RMT
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