Messages

1

General Questions and Answers / Re: Extra large system simulation

« on: August 20, 2021, 10:41 »

Many thanks, I'll check these out

2

General Questions and Answers / Re: Extra large system simulation

« on: August 19, 2021, 18:28 »

Dear mlee,

thank you for your reply. I've already checked this thread and the provided tutorial link is not working. can you please provide alternative one ?

regards,

3

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,

4

General Questions and Answers / Re: calculation electron affinity of graphene

« on: November 11, 2020, 14:09 »

Hey sir, did you find the answer to your question? I'm facing the same issue here

5

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

6

General Questions and Answers / Re: Semi-empirical calculations-basic question

« on: November 1, 2020, 11:46 »

Dear Cerda,

I'm facing the same issue with my thesis, and I can't get any converged results with self consistent option using the semi empirical approach, did you reach to any result if we can rely on the non self consistent results? I've been searching for so long for any answer but was unable to find anything

Regards,

7

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

« on: October 11, 2020, 15:36 »

I tried to use that analysis but after the run is finished there is no files which appear on the lab floor. what may be the reason for this ?

8

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

« on: October 5, 2020, 14:35 »

Anyone here to help please ?

9

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 ?