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

Matthias Krack matthia... at psi.ch
Fri Mar 7 09:36:59 UTC 2014

You have specified atoms with coordinates for equivalent positions by 
symmetry due to the applied PBC, e.g.
Si    0.000000    0.000000    0.000000
Si   10.861400   10.861400   10.861400
Remove all atoms redundant by symmetry.


On Friday, March 7, 2014 10:16:51 AM UTC+1, Enlong Liu wrote:
> Dear Matt,
> The same problem comes out for these days again. In fact, I want to do 
> cell_opt for a bulk-like Si. I get the original structure of Si with 2 by 2 
> unit cells, including 95 atoms ( you can refer to Si.xyz in the 
> attachment.) and periodicity in xyz directions are 10.8614. But if I use 
> this value, the program told me geometry is wrong. I tried to increase the 
> periodicity a little bit to 11, the simulation result is totally wrong ( 
> refer to Si-pos-1.xyz ), which I think is because of the loss of periodic 
> boundary condition. The same problem occurs when I do simulation to other 
> structures of my own research. Could you help me with the input file and 
> the problem?
> Thanks a lot for your help!
> PS: the output file is in the problem.tar.gz. But I am not sure if it can 
> be extracted normally, since I am not very familiar with Linux.....
> Best regards,
> 在 2014年3月5日星期三UTC+1下午1时17分27秒,Matt W写道:
>> 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.
>> Matt
>> 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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