interface to wannier
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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interface to wannier
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
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Re: interface to wannier
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
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/
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/
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- Joined: Wed Jul 04, 2018 3:40 am
Re: interface to wannier
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:
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
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"
Best,
Jay
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- Joined: Fri Jan 22, 2016 2:46 pm
Re: interface to wannier
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
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
SISSA
Trieste (Italy)
SISSA
Trieste (Italy)
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Re: interface to wannier
Dear Antimo,
I have work it out according to your reply. Thank you very much.
Best,
Jay
I have work it out according to your reply. Thank you very much.
Best,
Jay