Author Topic: Lattice parameters optimization in riper ?  (Read 8407 times)

liwq324

  • Newbie
  • *
  • Posts: 1
  • Karma: +0/-0
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 »

christof.haettig

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 291
  • Karma: +0/-0
    • Hattig's Group at the RUB
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...

turbomaster

  • Administrator
  • Full Member
  • *****
  • Posts: 63
  • Karma: +0/-0
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.

JakubV

  • Full Member
  • ***
  • Posts: 39
  • Karma: +0/-0
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

uwe

  • Global Moderator
  • Hero Member
  • *****
  • Posts: 560
  • Karma: +0/-0
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