Uploading structures and calculating bang gaps


#1

Hello,

I have edited the crystal structure of V2O5 and changed the lattice parameters to match that with my experimentally calculated values. Once I submit the new structure and check the dashboard, there is an error saying server timed out.

I have my lattice parameters a = 3.535, c = 11.535. The lattice parameter b changes form 4.385 to 4.435 while I heat my sample. I wanted to calculate how the band gap varies accordingly.

Any help regarding this issue will be much appreciated

Thanks

Sunil


#2

It seems there is an issue, and I assume someone else will help you on that.

I would like to let you know that adding strain can be tricky. If you just changed the structure slightly, the new structure will be identified as an existing compound and no new calculation will be run. Even if the calculation reruns, the volume and atom positions will be relaxed within the vasp run, hence ending up with same relaxed theoretical lattice parameters. That said you won’t be able to get what you wanted anyway.

You probably will need to run your structure manually using VASP with lattice parameter constraint.

Best,

Miao


#3

Hi Sunil,

thanks for reporting this issue. A server timeout can happen from time to time. I’ll look into your submissions and rerun the affected jobs.

best,
Patrick


#4

Hi Sunil,

your submitted structures have been calculated. It seems they were duplicates of already existing MP materials. Please check your dashboard.

best,
Patrick