I want to sum the PDOS generated by projwfc. how to write an input file to sum those pdos according to the atoms and orbitals?
Hi,
This in an example:
bin/sumpdos.x < "pds.pdos_atm#28(O)_wfc#2(p)" "pds.pdos_atm#29(O)_wfc#2(p)" "pds.pdos_atm#31(O)_wfc#2(p)" > ouput.dat
Just select the PDOS that you want to sum, in this example I just used three.
I hope it sheds some light.
Hello Ignacio Borge-Durán, it worked...
Thanks..
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