Dear Computational Material Experts,
Can anyone guide me, how to calculate LDOS using Quantum Espresso? I am working on TMDs and submitted a paper related to the gas-sensing application of TMDs. My paper is in the revision process, Reviewer suggest me to add LDOS plots. Please guide me about LDOS calculations.
Thanks in advance,
Best Regards,
Mubashar Ali
You need to look at projwfc.x and its manual to get the projected Density of States — see for example
https://pranabdas.github.io/espresso/hands-on/pdos
This will give you the density of states for each of the states present in the pseudopotential.
Regards,
Roberto
@Roberto D'Agosta,
Thank you very much for your response. Projwfc.x give the data for DOS. Can you explain the difference between DOS & LDOS? I have run projwfc.in file, how will I plot LDOS graph???
Again thanks,
Best regards,
Mubashar Ali
If you have run projwfc.x on your input projwfc.in input file, you should have a list of file whose name is of the form
{filpdos}.pdos_atm#N(X)_wfc#M(l)
These files contain the projected DOS — the first column is the energy, the second the local density of states, then you have the partial density of states. The last are the contribution split in terms of the quantum number m (projection on z of the angular momentum), the LDOS is the sum over the quantum number m of these projected DOS. In this respect is the contribution to the DOS at a given energy, of the atomic orbital of certain symmetry (s, p, d, f) of a given atom.
I hope this helps.
Regards,
Roberto
Respected Roberto,
Thanks a lot for your kind guidance. I have another question, kindly guide me how can i extract andanLDOS sum of LDOS from each pdos_atom#(N)_wfc#M(l). Manually or using any command.
Best regards,
Mubashar Ali
What do you mean by “extract”? What kind of operation do you want to do?
it could be easier if you explain to me what the next step of your analysis is.
Cheers,
Roberto
Dear Roberto D'Agosta,
My input file has 29 atoms. So after running the projwfc.in file 29 {filpdos}.pdos_atm#N(X)_wfc#M(l) files are generated. Each {filpdos}.pdos_atm#N(X)_wfc#M(l) file contains an LDOS column. My question is how can I plot the LODS from all the files for the overall system?
Best Regards,
Mubashar Ali
Ok, gnuplot had an option to run through a list of files that was dynamically defined. For example
plot for [i=1:1000] 'data'.i.'.txt' using 1:2
Would read the 1000 files 'data' and plot the 2 column vs the 1.
Other codes might have similar structures.
You might also want to look at the 'cut' command in bash to extract columns from a file.
Another weird solution might be to use cat to concatenate all the files you want to plot into a single file and then plot it with the code of your choice.
I hope this helps.
Dear Roberto D'Agosta,
Thank you very much for your valuable help and guidance.
Best wishes,
Mubashar Ali
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