Dear Amar - sorry, the script is not sophisticated enough to pick up the atom numbers from the list. (You are welcome to make changes...) In your case - if there are many other N atoms which you don't need - I'd suggest that you run the script separately for each atom number - and then sum up the data from three files...
Best regards Andrei Postnikov > Dear Siesta Users, > I want to plot PDOS for three Nitrogen atoms > simultaneously (atom number- 15, 20 and 23) in zigzag boron nitride > nanoribbon using fmpdos utility in SIESTA. Now what do I write when asked > as under: > > > amar@amar-Inspiron-660s:~/ZBN-48/zbnr-bands$ fmpdos > Input file name (PDOS): > zbnr.PDOS > Output file name : > 3-N.dat > Extract data for atom index (enter atom NUMBER, or 0 to select all), > or for all atoms of given species (enter its chemical LABEL): > ????? > (15 20 23 or 15+20+23) > ?? > > regards ........... > > Amar Bahadur > KNIPSS, Sultanpur- 228118 (Uttar Pradesh) INDIA > Mob- +91- 9451431428 >
