Calculation stopped before the first SCF step after increasing a system size

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marta_gayska
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Calculation stopped before the first SCF step after increasing a system size

#1 Post by marta_gayska » 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
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marta_gayska
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Re: Calculation stopped before the first SCF step after increasing a system size

#2 Post by marta_gayska » Tue May 18, 2021 4:21 pm

Problem solved. Cluster fault.

Cheers,
Marta

andreas.singraber
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Re: Calculation stopped before the first SCF step after increasing a system size

#3 Post by andreas.singraber » Wed May 19, 2021 7:45 am

Hello Marta,

thanks for the update!

Best,
Andreas

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