'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve?
Enlong Liu
liuen... at gmail.com
Wed Mar 5 12:12:01 UTC 2014
Dear fellows,
I want to do a cell_opt to bulk-like Ag metal. But the program shows
'GEOMETRY wrong or EMAX_SPLINE too small' every time. The structure of Ag I
use can be shown normally in VMD, so what other possibilities can it be for
this kind of error?
Thanks a lot for your help!
PS: the input file and xyz file of Ag is in the attachment.
Best regards,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140305/5c5aa34c/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ag.xyz
Type: chemical/x-xyz
Size: 6889 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140305/5c5aa34c/attachment.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.inp
Type: chemical/x-gamess-input
Size: 7560 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140305/5c5aa34c/attachment.inp>
More information about the CP2K-user
mailing list