The ABINIT Users Mailing List ( CLOSED )

[<xenophon.krokidis@scienomics.com>]

Dear All,

I am trying to do a geometry optimization of a beta sheet structure of
poly-alanine using HTCH/407 (ixc=27) and I get the following message:

 ewald : nr and ng are    4 and   15

 xchcth : BUG -
  Order must be 1 ; argument was            2.
  Action : contact ABINIT group.

.Delivered    4 WARNINGs and   1 COMMENTs to log file.
-P-0000
-P-0000  leave_new : decision taken to exit ...
a message asking to contact ABINIT group.

Does anyone have an idea ?

In general, do you have any experience with weakly bounded systems  (Hydrogen
bonded)?

Thank you very much for your support and best regards.