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The HSE06 calculations about band structures

Posted: Sun Jan 26, 2014 4:02 pm
by yanzilai
I used HSE06 for calculating a system with 14 atoms. After the SCF, I did the calculation about band structures. However, the calculation is stagnated at
----------------------------------------- Iteration 1( 5) ---------------------------------------
for a long time.
I don't know why this thing happened and what I should do to correct this error.
The computer I used is 16-core and the memory is 16 GB. I think the memory is enough for this calculation.

The HSE06 calculations about band structures

Posted: Sun Jan 26, 2014 11:03 pm
by WolverBean
What was your value of NELMIN? Was it equal to 4? (If you didn't set NELMIN explicitly in your INCAR, you can look for this parameter in your OUTCAR to see what the default value is.) It's possible that the 5th step was the first step during which VASP attempted to calculate the HSE06 functional self-consistently, and that what appears to be stagnation is actually a reflection of the fact that HSE calculations are just really, really, really slow.

The HSE06 calculations about band structures

Posted: Mon Jan 27, 2014 3:57 am
by yanzilai
[quote="WolverBean"]What was your value of NELMIN? Was it equal to 4? (If you didn't set NELMIN explicitly in your INCAR, you can look for this parameter in your OUTCAR to see what the default value is.) It's possible that the 5th step was the first step during which VASP attempted to calculate the HSE06 functional self-consistently, and that what appears to be stagnation is actually a reflection of the fact that HSE calculations are just really, really, really slow.[/quote]
Thanks for your reply. I read my OUTCAR and I find the NELMIN =2.
when I did SCF, it costs me a lot of time. However, doing the calculation of band structure will spend the similar hours? It is my first time to do this. So I am quite confused.