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

[Enlong Liu]

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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