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Author Topic: Lattice parameters optimization in riper ?  (Read 10812 times)

liwq324

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Lattice parameters optimization in riper ?
« on: October 06, 2016, 08:46:11 AM »
Hello

Do anybody know if lattice parameters can be automatically optimized using riper ?

Thank you in advance ！

Regards，
Lein
« Last Edit: October 06, 2016, 11:58:24 AM by liwq324 »
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christof.haettig

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Re: Lattice parameters optimization in riper ?
« Reply #1 on: October 06, 2016, 05:46:13 PM »
Its on Mareks todo list. maybe for 2017 or 2018...
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turbomaster

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Re: Lattice parameters optimization in riper ?
« Reply #2 on: October 08, 2016, 11:46:08 AM »
It will most probably be available in the next release.
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JakubV

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Re: Lattice parameters optimization in riper ?
« Reply #3 on: December 11, 2022, 12:30:06 PM »
Hello,

thank you.
As of now, in 2022, has it been implemented in some Turbomole version, please?

Best regards,
JakubV
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uwe

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Re: Lattice parameters optimization in riper ?
« Reply #4 on: December 12, 2022, 10:42:45 AM »
It was released in 2017, see https://forum.turbomole.org/index.php/topic,1092.0.html ('periodic boundary conditions: optimization of unit cells').

Hence it is available since Turbomole version 7.2. At the moment (December 2022) the latest version is 7.7
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