can i do soc scf calculation in burai ? i am not able to download full relativistic pseudopotentials into the burai. please help me regading the problem
Best sequence to follow relax/ vc-relax before any scf calculation. Make sure the scf converges. Then sometimes you can do a nscf as well before calculating DOS.
Usually depending on the material (metal/ insulator etc) you need to choose appropriately. Google it a bit, consult the manuals and choose according to your system.
I suggest you create structures with different applied pressure (you have to calculate specific to your cell) and simulate them. You can try the Materials Square builder for the same.
Materials Science calculations typically need clusters, if you want to do only unit cell electronic properties calculation, get a high end workstation.
Hi Sir, It is very informative lecture. I am a beginner to this field. I am curious to know how can we setup number of layers (e.g. from monolayer to 8-10 layers of TMDCs materials.) in quantum espresso. Could you please make a video for the same ?
![[Materials Square] Projected Band Structure (Fatband) of MoS2 | Quantum Espresso](/img/n.gif)
while running the band gap of the compound it is showing error. what to do sir
can i do soc scf calculation in burai ? i am not able to download full relativistic pseudopotentials into the burai. please help me regading the problem
Sometime there's a problem with the proxy server if any. Otherwise it should download. Consult the Burai manual.
Nice initiative... Keep it up..
Thanks a lot
Thank you much! Could you share the calculation files of MoS2?
Dear sir,
Thanks again for the information. Do we need to do structure optimisation (relax or vc-relax) before DOS ?
Best sequence to follow relax/ vc-relax before any scf calculation. Make sure the scf converges. Then sometimes you can do a nscf as well before calculating DOS.
Hi sir, may I know how can I get the HOMO and LUMO? What parameter is corresponding to HOMO LUMO ? thank you
Usually depending on the material (metal/ insulator etc) you need to choose appropriately. Google it a bit, consult the manuals and choose according to your system.
Sir, can you please discuss on how to get the pressure dependent bandstructures for high pressure calculations?
I suggest you create structures with different applied pressure (you have to calculate specific to your cell) and simulate them. You can try the Materials Square builder for the same.
Sir could you tell me what configuration of computer should we buy for electronic. optical and magnetic calculation of nanocrsytals
Materials Science calculations typically need clusters, if you want to do only unit cell electronic properties calculation, get a high end workstation.
Excellent sir.
Most welcome. Do share and subscribe.
Hi Sir, It is very informative lecture. I am a beginner to this field. I am curious to know how can we setup number of layers (e.g. from monolayer to 8-10 layers of TMDCs materials.) in quantum espresso. Could you please make a video for the same ?
Play around a little with the Avogadro and VESTA GUIs, you will be able to do it easily.