interface to wannier

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Jay
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Joined: Wed Jul 04, 2018 3:40 am

interface to wannier

Post by Jay » Wed Jul 04, 2018 8:28 am

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.
Jay Lee
Peking University, Shenzhen, China
email:1601213935@sz.pku.edu.cn

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Daniele Varsano
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Re: interface to wannier

Post by Daniele Varsano » Wed Jul 04, 2018 9:01 am

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
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Jay
Posts: 3
Joined: Wed Jul 04, 2018 3:40 am

Re: interface to wannier

Post by Jay » Thu Jul 05, 2018 9:21 am

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
Jay Lee
Peking University, Shenzhen, China
email:1601213935@sz.pku.edu.cn

AntimoMarrazzo
Posts: 6
Joined: Fri Jan 22, 2016 2:46 pm

Re: interface to wannier

Post by AntimoMarrazzo » Fri Jul 06, 2018 4:15 pm

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
Antimo Marrazzo
Doctoral Assistant
EPFL STI IMX THEOS
ME-D2 1019 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)

Jay
Posts: 3
Joined: Wed Jul 04, 2018 3:40 am

Re: interface to wannier

Post by Jay » Mon Jul 09, 2018 8:48 am

Dear Antimo,

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

Best,
Jay
Jay Lee
Peking University, Shenzhen, China
email:1601213935@sz.pku.edu.cn

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