'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve?

Matt W MattWa... at gmail.com
Wed Mar 5 12:17:27 UTC 2014

You've got your box size wrong (or you include too many atoms). There are 
atoms at x and x + L in your coordinate file, where L is the box length.


On Wednesday, March 5, 2014 12:12:01 PM UTC, Enlong Liu wrote:
> 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,
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