Dear highly esteemed scholars,
I have run projwfc.x and obtained obtained around six files for s, p, d orbitals. I am quite new to such calcuation and yet i am keenly interested to do it. How should i combine all these data and plot the graph for total DOS and PDOS?
I am working on Quantum Espresso installed on Ubuntu and using gnuplot for graph plotting.
Help me out, please.
Hello Sangay, you could write a script in python or gnuplot to read the individual files containing the s, p, d, orbitals that were obtained from the projwfc.x calculations. Hope this helps
Hello,
You can just use the sumdos.x code which is also from quantum-espresso. It's quite easy to use. Here goes a simple tutorial: https://pranabdas.github.io/espresso/hands-on/pdos/
Cheers
Hi, try to use the following commands in a file with the extension ".plt" in the same directory as your data files and write the following lines:
1) plot 'name_file_s.dat' u 1:2 w l
2) replot 'name_file_p.dat' u 1:2 w l
3) replot ......................
line 1 means: plot the data from file 'name_file_s.dat' using 'u 1:2' column 2 as a function of column 1 'w' whit 'l' representative lines. ect
Thank you Richard Asamoah Opoku but that is the main issue i am facing . that is how to write python scripts to collect all these files . pls help me with the script
Hi, I think Bruno has provided sample python script you could use to solve your problem.