Calculation stopped before the first SCF step after increasing a system size
Posted: Mon May 17, 2021 8:54 pm
Hello,
I am trying to run geometry relaxation of the hydrogenated Si(100) surface. The calculation worked perfectly fine when my system is pretty small (Si64H28); however, when I increased the system size to Si128H48 and more, the calculation stopped before the first SCF step.
Do you have any idea why something like that happened?
Cheers,
Marta
I am trying to run geometry relaxation of the hydrogenated Si(100) surface. The calculation worked perfectly fine when my system is pretty small (Si64H28); however, when I increased the system size to Si128H48 and more, the calculation stopped before the first SCF step.
Do you have any idea why something like that happened?
Cheers,
Marta