[RMCProfile-users] [EXTERNAL] Re: swap on RMCProfile

[Zhang, Yuanpeng]

Hi Kazutaka,

I think Nick has answered your question - I guess you may copy those keywords from PDF document and in most cases, such copying would miss the `_` character. So, you may want to pay attention to that.

Also, concerning swapping of atoms, you can check out the manual for simultaneously swapping in between multiple pairs of atoms. The keyword is `SWAP_MULTI ::` and you can find more details in the manual (https://rmcprofile.pages.ornl.gov/nav_pages/manual/).

Cheers,
Yuanpeng

-- 

 
Dr. Yuanpeng Zhang
Neutron Scattering Scientist
Spallation Neutron Source
 
Oak Ridge National Laboratory
1 bethel valley road, Oak Ridge, TN 37830, US
Mobile: +1(865)-335-4818
Email: zhangy3 at ornl.gov | Web: https://www.iris2020.net <https://www.iris2020.net/>

On 12/15/21, 04:27, "rmcprofile-users on behalf of Nick Funnell - STFC UKRI via rmcprofile-users" <rmcprofile-users-bounces at shadow.nd.rl.ac.uk on behalf of rmcprofile-users at shadow.nd.rl.ac.uk> wrote:

    Dear Kazutaka,

    I suspect you just need to replace some spaces with an underscore, i.e.:

    SWAP ::
       > SWAP_ATOMS :: atom1 atom2
       > SWAP_PROBABILITY :: 0.5

    Best wishes,
    Nick


    -----Original Message-----
    From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Kazutaka IKEDA via rmcprofile-users
    Sent: 14 December 2021 01:34
    To: rmcprofile-users at rmcprofile.org
    Cc: Kazutaka IKEDA <kikeda at post.j-parc.jp>
    Subject: [RMCProfile-users] swap on RMCProfile

    Dear Dr. Yuanpeng Zhang,

    I want to use swap on RMCProfile V6.7.6 or V6.7.9, so I added the following three lines to the .dat file, but it doesn't work.

    SWAP ::
       > SWAP ATOMS :: atom1 atom2
       > SWAP PROBABILITY :: 0.5

    The RMCPforile works without the above lines.
    Please tell me where I am going wrong.

    Best regards,

    Kazutaka IKEDA

    Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK)
    203-1 Shirakata, Tokai-mura, Naka-gun, Ibaraki, 319-1106 Japan
    tel: +81-29-284-4639
    e-mail: kikeda at post.j-parc.jp
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