[Wien] about RMT

[许文武]

Dear,

       Soryy to trouble you. I have trouble in choosing proper RMT parameters of Au38(SCH3) system. the structure of Au38(SCH3) has been attached. I hope that you could help me with it. Thank you very much.

ps: I use the w2web to run init_lapw, and the default value of RMT is 2 for 4 atoms. When the nn value is set as 2, the errors occur.  When I choose smaller values, warnings occur.

Best wishes

Wenwu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140411/6d2c86e2/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: au38_23.cif
Type: application/octet-stream
Size: 17520 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140411/6d2c86e2/attachment.dll>