Dear A R Atique Ulla

Just create pdos.conf file and write the following text in it:

DIM = 2 2 2 #supercell used in calculation

MP = 21 21 21 #q-point mesh

Then run the following command: phonopy -p -s pdos.conf

After this, Phonopy will create total_dos.dat and total_dos.pdf files.

Nursultan Sagatov But as mention in the manual the pdos.conf (projected density of state) should contain

ATOM_NAME =

DIM =

MP =

PDOS = 1 2, 3 4 5 6...................what PDOS switch represent here

Dear A R Atique Ulla

I am sorry. I thought that by PDOS you meant the Phonon Density of States.

Yes, for Projected Phonon Density of States you should add also

PDOS = [atom index according to POSCAR]

For example, if you need to draw pDOS of atom №1 and №2 separately, just write PDOS = 1, 2 and you will get two different curves.

If you need to draw summarized pDOS of atoms №1 and №2 just write PDOS = 1 2 and you will get one curve that will be sum of pDOS of atom #1 and #2.

If you write PDOS = 1 2, 3 4 5 6 (as you wrote above), you will get two curves. First one [1 2] will be the sum of pDOS of atoms №1 and №2 , and second curve [3 4 5 6] will be the sum of pDOS of atoms №3, №4, №5, and №6.

If you write PDOS = 1, 2, 3, 4, 5, 6 you will get six separate curves (each curve will describe partial phonon DOS of each of considered atoms).

If you use latest version of Phonopy, to group symmetrically equivalent atoms you can use PDOS = AUTO.

Thank you sir Nursultan Sagatov