interface to wannier

[Jay]

I have calculated the right band structure of bp with gw0 and I even succeeded running ypp -w to get .unsorted.eig. However, wannier also needs the amn and mmn file. How can I get these two file? I have seen the website https://github.com/wannier-developers/w ... UTS/ypp.in, but the varialbe writeAMU seems not work in my running.

[Daniele Varsano]

Dear Jay,

Please, sign your post with your name and your affiliation: this is a rule of the forum. You can do once for all by filling the signature field in your profile.
About the interface with Wannier you may wanto to have a look at this thread:
viewtopic.php?f=9&t=1358

If you do not find the solution of your problem, please post it again giving all details that could be useful to spot the problem.

Best,
Daniele

[Jay]

Dear Daniele :
I have read it, but I still can not work out how to generate the amn and mmn file using ypp. My ypp input file is listed below:

Code: Select all

wannier                        # [R] Wannier 90 I/O
Seed="p"
WriteAMU="A M"

The code runs well with output p.unsorted.eig but the variable writeAMU found in https://github.com/wannier-developers/w ... UTS/ypp.in seems not work. How can I get the amn and mmn?
Best,
Jay

[AntimoMarrazzo]

Dear Jay,

the WriteAMU flag is not really used, the mmn/amn matrices are computed by Quantum ESPRESSO at the DFT level and then reordered in energy by a script called gw2wannier90.py that you find in the ./utilities folder of Wannier90. At the G0W0 level orbitals do no change, but their energy ordering actually can and that is why you may want/have to run the gw2wannier90.py, especially as Wannier90 assumes that states are order in energy in a number of steps (e.g. disentanglement).
This is explained also in the tutorial I did on the G0W0 Wannier interpolation of the band structure of silicon, see here https://github.com/wannier-developers/w ... torial.tex the example 23.

HTH

Antimo

[Jay]

Dear Antimo,

I have work it out according to your reply. Thank you very much.

Best,
Jay