Topics

1

General Questions and Answers / Extra large system simulation

« on: August 18, 2021, 16:34 »

Dear Sir,

I'm trying to simulate a FET (Feild Effect Transistor) sensor with a virus on top of it, the system is very large (almost 7000-7200 atoms), all my trials were not successful the simulation is always interrupted with the error "Bad Termination" (photo attached) can you please advise?

Regards,

2

General Questions and Answers / SCF convergence

« on: November 2, 2020, 09:00 »

Dear team,

I'm working on a large system (interface) with more than 1000 atom, however the SCF iteration is not converging at all, I've tried to increase the K-points and changing the basis functions but same issue, can I adopt the no SCF calculations? is it accurate enough? if not, what can I do to solve the SCF convergence issue?

any suggestions will be much appreciated

thanks

3

General Questions and Answers / Quantumatk is not calculating the Fermi energy

« on: October 4, 2020, 10:48 »

I'm building an FET with Gold electrodes, and I've started testing the electrodes most suitable mesh cutoff and K-points but the log is not showing the fermi energy I don't know the exact reason for this, because in the tutorial (transport calculations with Quantumatk) the Fermi energy was there in all the logs , the log is shown in the attachment. The log ends with the sentence "Calculating Density matrix" without completing the the rest of the calculation, should I change the chosen calculator ? basis set?  or the k points ?  or none of these ?