[Wien] (no subject)

[耿华]

Dear Dr. Blaha, 

 That's OK, thanks a lot for your advise. 

	 

======= 2003-07-21 09:17:00 您在来信中写道：======= 

   I have a chemical substance , when I run x symmetry,it will spend a long
time ,and stop at the sixteenth atom.  after the sixteenth atom my
case.struct file  become empty .

Unfortunately there is sometimes a problem in symmetry with monoclinic (or
less) symmetry. In your case, change BEFORE running symmetry e.g. the angle
beta from 78.xx to 98.xx degrees. Run symmetry and afterwards change it
back to the original value. 

when run x nn ,I must change RMT very small,or it will appar error
information,is it right?

Yes, because of the very short bonds in those organic compounds small
spheres for C,N,O and H are necessary.
Make H approximately half the size of C.
RKMAX=2.5-3.5 is probably enough for this compound, but still you will need
a good computer (memory).
Set a large GMAX (20). 

See the faq pages on www.wien2k.at 

Regards