My Community

Hi vasp users,

Im writing because something is wrong in my calculation, but I'dont know what happening....

I'm trying the adsortion of As in my surface of GaIn, but when my calculation is finished the As atom is close to my surface (0.1 A), and my surface is disorganized (similar to dominoes when the people finish).. The distance between my adatom and my surface is 2.7 A (initial position)....

Thank you in advance for your help,

Danith...

Hello, I am not an expert in surface deals, but have some experience with adatoms. sometimes atoms really "snik" into the surface, especially in hollow sites. For me it is not enough information to understand what happened. I would look at your POSCAR and CONTCAR if you allow

Misha
<span class='smallblacktext'>[ Edited Tue Jan 08 2013, 05:06PM ]</span>