What I have shown is just for illustrative purposes, you have to do some literature search for using the best pp possible for the material concerned.

You have to set input dft to pbe and also choose the correct pp for use with the input dft specified.

If you plot the real part of dielectric function, its value at w=0 can be approximately taken as dielectric constant.

Yes you can. Please refer to the manual.

Not a professor, but thanks for your wishes and appreciation. ☺️

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.

Can you elaborate little more? Do you want to plot the states, as in an iso surface? Or just want to print the values in the output? If latter then set the nbnd flag accordingly and the HOMO and LUMO values would be printed in the out file.

@@matsci-etalks5994 the latter. how to determine the value for nbnd? is there any range?

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.

Read the manual for more details. Also you can try using PWGui for ease of setting these and etc.

Manually you have to search final co ordiantes after relax calculation from output and use those for further scf or nscf calculations that you want to do.

Rule of thumb is for bulk its nxnxn for 2d nxnx1 for 1d (c axis oriented say) 1x1xn

This could be an installation related issue, some packages/ libraries may be missing, kindly see the manuals. I am not sure what exactly the error message is.

Sorry not in the present tutorial no. But you an see the Espresso manual, it's not complicated.

I give you a hint Just a simple change of a flag setting in the pp.x input. Google it.

Not do its d0 (zero) indivates power , like 3.0d0=3.0 !

You can try use some simpler builder like Materials Square.

It's your choice how you want to show it, but mention the value in graphs.

Try xcrysden or Avogadro for such measurements.

Yes that's correct, DOS involves more points, but I am giving just a demonstration and have mentioned that verbally in one of the videos. If you see the optical spectra also I am showing example with a small no. of bands. All this is because I was stuck on a off the shelf Desktop PC, so and again and again I mention viewers these are for illustrative purposes, actual calculations are much more computationally demanding. But I don't have the adequate resources for making this tutorial.

No it's not virtual machine, just a Desktop, but I say again and again these are for illustrative purposes only and real precision calculations would require a very powerful workstation or preferably a cluste for larger systemsr.

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Hmm I am not sure why that's happening, you can convert into gnu format or for more control over the kind of output files consult the manuals. I am just giving an introductory tutorial, there are many more things that one can do.

Most welcome. Do share and subscribe.

Most welcome. Do share and subscribe.

Absorption may be calculated from dielectric fn with a simple relationship. You can do it with some literature search.

Sometime there's a problem with the proxy server if any. Otherwise it should download. Consult the Burai manual.

You can use text editor to manually do it, or PWgui.

Google how to uninstall a program in linux. It's simple.

Materials Science calculations typically need clusters, if you want to do only unit cell electronic properties calculation, get a high end workstation.

Obrigado!

I will was busy with some work, and don't have much computational resources these days. But it is in preparation.

Yes, soon

Hint: You have to check in a material (and or structure) specific way from highly cited literature in the field. Also what you are looking for matters (say uniform / non-uniform strained systems). Sometimes you would need surface plots of CBM and VBM.

It is a van der Waals correction scheme DFT-D3 to include vdw interactions in the calculations.

For research article depending upon systems more finer calculations maybe needed, e.g. more k points, higher cutoff after doing convergence tests. These are just to get beginners started.

Glad it was helpful!

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.

Again depends upon the materials, do some literature survey and find out the best for metallic, non metallic , semiconducting systems.

Use a high number of bands for DOS , also if you want optical calculation a high number of bands depending on the system is prescribed.

Glad it was helpful!