GEO_OPT a C3N4 structure can not get a reasonable structure

[chong wang]

Hi all,

when I optimized a C3N4 structure with xy and  xyz periodic, the resulting structure collapses and becomes chaotic，can not get a reasonable result. But the results optimized with Vasp seemed reasonable, did not appear similar problem. How could I improve  that ?

Best 

Chong

[Marcella Iannuzzi]

Dear Chong

From the instructions in the input that you provided the coordinates are replicated in XY, but the Poisson solver is not periodic.

Moreover the CELL dimensions do not replicate correctly the coordinates. 

Regards

Marcella

[chong wang]

thanks very much. I only paid attention to the periodic behind the cell, ignoring Poisson.

best wish to you