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Lattice parameters optimization in riper ?
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Topic: Lattice parameters optimization in riper ? (Read 11208 times)
liwq324
Newbie
Posts: 1
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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
Global Moderator
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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
Administrator
Full Member
Posts: 64
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Re: Lattice parameters optimization in riper ?
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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
Full Member
Posts: 39
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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
Global Moderator
Hero Member
Posts: 577
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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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Lattice parameters optimization in riper ?