qp-DOS

[Chem]

Hello All

How to get the GW density of states ?

Bests.

[raul_l]

The GW DOS can be interpolated using maximally localized Wannier functions (MLWFs). This feature has recently been added to Wannier90 v 2.0, although currently abinit ships with an older version. What you can do is first generate MLWFs as you normally would for GW band structure interpolation. Then, install the newest Wannier90 and run postw90.x in you work directory. Your Wannier90 input file should contain at least the following information in addition to the usual keywords:

Code: Select all

mp_grid ...

begin unit_cell_cart
bohr
...
end unit_cell_cart

begin atoms_frac
...
end atoms_frac

begin kpoints
...
end kpoints

dos true
dos_kmesh 25

The last two keywords can only be present when using Wannier90 v 2.0 or newer. Also, you might need to rename some files. If Wannier90 complains, just do as it says. If you are not familiar with GW band structure interpolation, see the relevant tutorials first.

[Chem]

Dear Raul

Thank you for your reply. Itried your suggestion by interpolate the GW band structure and then run postw90, but I found this error in the last step :

Code: Select all

Found a mismatch in wannier90.eig
Wanted band  : 16 found band  : 1
Wanted kpoint: 1 found kpoint: 2

A common cause of this error is using the wrong
number of bands. Check your input files.
If your pseudopotentials have shallow core states remember
to account for these electrons.

 Exiting.......
 param_read: mismatch in wannier90.eig

It seems that is related to change of the checkpoint format between the version1.2 and 2.0.0
Heve you an idea to resolve this problem.

Cheers.

[raul_l]

I tried to reproduce your error but failed. Perhaps you could provide a simple input and output that illustrates the problem.

[raul_l]

I now encountered the same error as above, using a different system. This can be solved by including the num_bands keyword in the input file.