From vh261281 at dal.ca  Sat Apr 11 18:57:19 2026
From: vh261281 at dal.ca (Vahid Askarpour)
Date: Sat, 11 Apr 2026 16:57:19 +0000
Subject: [Wannier] Using an external energy file instead of nscf
Message-ID: <BBB9D73B-3C67-4AFD-902D-8A2E69738286@dal.ca>

Dear Wannier Users,

When trying to wannierize the band energies generated by external codes such as HSE or GW, one can modify the .eig file but the .mmn and .amn are still based on the nscf calculations. I do not believe that the Wannier code accepts an external file of energies instead of the nscf calculation. Is there a tool that allows the generation of the .mmn and .amn files consistent with an external energy file (and not the one generated by the nscf)?

Thanks,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS, CANADA

From vh261281 at dal.ca  Sat Apr 11 18:57:19 2026
From: vh261281 at dal.ca (Vahid Askarpour)
Date: Sat, 11 Apr 2026 16:57:19 +0000
Subject: [Wannier] Using an external energy file instead of nscf
Message-ID: <BBB9D73B-3C67-4AFD-902D-8A2E69738286@dal.ca>

Dear Wannier Users,

When trying to wannierize the band energies generated by external codes such as HSE or GW, one can modify the .eig file but the .mmn and .amn are still based on the nscf calculations. I do not believe that the Wannier code accepts an external file of energies instead of the nscf calculation. Is there a tool that allows the generation of the .mmn and .amn files consistent with an external energy file (and not the one generated by the nscf)?

Thanks,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS, CANADA

From stepan.tsirkin at ehu.eus  Sat Apr 11 19:37:33 2026
From: stepan.tsirkin at ehu.eus (Stepan Tsirkin)
Date: Sat, 11 Apr 2026 19:37:33 +0200
Subject: [Wannier] Using an external energy file instead of nscf
In-Reply-To: <BBB9D73B-3C67-4AFD-902D-8A2E69738286@dal.ca>
References: <BBB9D73B-3C67-4AFD-902D-8A2E69738286@dal.ca>
Message-ID: <5453AE0A-BB0E-4885-A543-E5EF629E2984@ehu.eus>

Dear Valid,

 If you work in an approximation like G0W0, where only the energies are modified, not the wave functions. In that case the amn, mm, uHu files only need reordering, because different bands may shift by different values and thus change the order.

and we wrote an utility for that some years ago

<https://github.com/wannier-developers/wannier90/blob/develop/utility%2Fgw2wannier90.py>

Best,
Stepan.


On April 11, 2026 6:57:19 PM GMT+02:00, Vahid Askarpour <vh261281 at dal.ca> wrote:
>Dear Wannier Users,
>
>When trying to wannierize the band energies generated by external codes such as HSE or GW, one can modify the .eig file but the .mmn and .amn are still based on the nscf calculations. I do not believe that the Wannier code accepts an external file of energies instead of the nscf calculation. Is there a tool that allows the generation of the .mmn and .amn files consistent with an external energy file (and not the one generated by the nscf)?
>
>Thanks,
>Vahid
>
>Vahid Askarpour
>Department of Physics and Atmospheric Science
>Dalhousie University
>Halifax, NS, CANADA
>_______________________________________________
>Wannier mailing list
>Wannier at lists.quantum-espresso.org
>https://lists.quantum-espresso.org/mailman/listinfo/wannier
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From vh261281 at dal.ca  Sat Apr 11 19:41:03 2026
From: vh261281 at dal.ca (Vahid Askarpour)
Date: Sat, 11 Apr 2026 17:41:03 +0000
Subject: [Wannier] Using an external energy file instead of nscf
In-Reply-To: <5453AE0A-BB0E-4885-A543-E5EF629E2984@ehu.eus>
References: <BBB9D73B-3C67-4AFD-902D-8A2E69738286@dal.ca>
 <5453AE0A-BB0E-4885-A543-E5EF629E2984@ehu.eus>
Message-ID: <ED3EF3FF-35E6-489A-A700-B1FDD0292168@dal.ca>

Dear Stepan,

That is exactly what I was looking for.

Many thanks,
Vahid

On Apr 11, 2026, at 2:37 PM, Stepan Tsirkin <stepan.tsirkin at ehu.eus> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Dear Valid,

If you work in an approximation like G0W0, where only the energies are modified, not the wave functions. In that case the amn, mm, uHu files only need reordering, because different bands may shift by different values and thus change the order.

and we wrote an utility for that some years ago

<https://github.com/wannier-developers/wannier90/blob/develop/utility%2Fgw2wannier90.py>

Best,
Stepan.


On April 11, 2026 6:57:19 PM GMT+02:00, Vahid Askarpour <vh261281 at dal.ca> wrote:

Dear Wannier Users,

When trying to wannierize the band energies generated by external codes such as HSE or GW, one can modify the .eig file but the .mmn and .amn are still based on the nscf calculations. I do not believe that the Wannier code accepts an external file of energies instead of the nscf calculation. Is there a tool that allows the generation of the .mmn and .amn files consistent with an external energy file (and not the one generated by the nscf)?

Thanks,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS, CANADA
________________________________
Wannier mailing list
Wannier at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/wannier

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