Comments (7)
aradi
commented on June 9, 2024
No, unfortunately, we do not have such constraints implemented yet. I guess, it could be done by symmetryzing the stress tensor accordingly, in case, you want to have a go on it.
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bhourahine
commented on June 9, 2024
Hello Alexey,
look for the FixAngles and FixLengths keywords in the manual.
Regards
Ben
On 13/10/2019 11:00, Alexey Kuzmin wrote:
Dear developers, thank you for this fast tool! I have a question about lattice optimization constraints: is it possible to keep two unit cell parameters equal to each other during geometry optimization process, like a=b or beta=gamma?
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bhourahine
commented on June 9, 2024
Sorry, no that doesn't quite do what you want.
Regards
Ben
On 14/10/2019 14:54, Ben Hourahine wrote:
Hello Alexey,
look for the FixAngles and FixLengths keywords in the manual.
Regards
Ben
On 13/10/2019 11:00, Alexey Kuzmin wrote:
Dear developers, thank you for this fast tool! I have a question about lattice optimization constraints: is it possible to keep two unit cell parameters equal to each other during geometry optimization process, like a=b or beta=gamma?
—
You are receiving this because you are subscribed to this thread.
Reply to this email directly, view it on GitHub<#309?email_source=notifications&email_token=ACKD6I2EVQY2EMNCIQPS34LQOLWVBA5CNFSM4JAGJAJKYY3PNVWWK3TUL52HS4DFUVEXG43VMWVGG33NNVSW45C7NFSM4HRNRJNA>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ACKD6I6BX5H7ELAZHJVNTF3QOLWVBANCNFSM4JAGJAJA>.
…--
Dr. B. Hourahine, Senior lecturer
SUPA, Department of Physics,
University of Strathclyde,
John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, [email protected]<mailto:[email protected]>
The Department is a partner in SUPA, the Scottish
Universities Physics Alliance
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
--
Dr. B. Hourahine, Senior lecturer
SUPA, Department of Physics,
University of Strathclyde,
John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, [email protected]<mailto:[email protected]>
The Department is a partner in SUPA, the Scottish
Universities Physics Alliance
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
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stge4code
commented on June 9, 2024
Thank you for a quick answer!
But if I want "a=b" constraint (I need exactly hexagonal cell) may I use you two-step optimization like this:
Fists run:
Istropic = Yes
FixLengths = {No No Yes}
FixAngles = Yes
Second run:
Istropic = Yes
FixLengths = {Yes Yes No}
FixAngles = Yes
Will it cause any errors or unphysical results?
Also, please, may I ask you to advise me how to visualize 3D Fermi surface from DFTB+ outputs?
P/S Sorry for mixing questions together
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aradi
commented on June 9, 2024
I fear, that won't do, what you like to do. First of all, the second case won't warranty, that a = b, unless it happens automatically by symmetry. Also, you would have to make the procedure (first run, second run) self-consistently, until nothing changes...
I tried to look up ASE, which can drive DFTB+ and has more geometry optimisation possibilities, but as far as I can see, such a constrain can not even be defined in there.
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aradi
commented on June 9, 2024
As for the Fermi-surface: we don't have any specific tool for that. But, if you have one, which can deal with the output of other electronic structure codes, it should be easy to adapt it to the DFTB+ output format (or convert the DFTB+ output format to any format it can handle).
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stge4code
commented on June 9, 2024
Ok. In any case, thank you for rapid help!
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