[RMCProfile-users] data2config problem

[Martin Dove]

Please don’t use rmc3f. You lose so much by doing so

Best wishes

Martin
________________________
Martin Dove
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On 6 Aug 2020, at 08:15, ksaksl via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk> wrote:


Dear Matthew,I have simmilar problém with the data2config.the data2config -rmc3 produce error massages without completion the cfg file. The options -rmc6o and the -rmc6f works as expected.data2config -rmc3 -size 50 -sort -rect Sn1Fe3.cifthe Sn1Fe3.cif I used from the tutorial.Best regardsKarel Saksl__________________________________________Ing.Karel Saksl, DrSc.Institute of Materials ResearchSlovak Academy of SciencesWatsonova 47040 01 KosiceSlovak republicroom 605Deputy Director for ScienceHead of Scientific Division - Metallic systemsphone:  +421-55-792-2457fax:    +421-55-792-2408e-mail: ksaksl at saske.sk
-------- Pôvodná správa --------Od: "Tucker, Matthew G. via rmcprofile-users" <rmcprofile-users at shadow.nd.rl.ac.uk> Dátum: 5. 8. 2020  17:02  (GMT+01:00) Komu: rmcprofile-users at rmcprofile.org Kópia: "Tucker, Matthew G." <tuckermg at ornl.gov> Predmet: Re: [RMCProfile-users] data2config problem Dear Christoph, Please can you send me a copy of the cif file and rmc6f file data2config it produced to my email (tuckermg at ornl.gov) so we can look into what is going on. Thanks,MattOn 8/5/20, 5:05 AM, "rmcprofile-users on behalf of Salzmann, Christoph 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 all,    I am making rmc6f files from a cif file. However, the rmc6f file always contains more atoms than the original cif file. I compared with files I generated some time ago with an older version of RMCProfile - they were fine. When I run the old files with the new version of RMCProfile, I get the same problem. I was able to manually delete the incorrect atoms, but I thought I would let you know!    Best wishes, Christoph    -------------- next part --------------    An HTML attachment was scrubbed...    URL: <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fpipermail%2Frmcprofile-users%2Fattachments%2F20200805%2F8142d7d1%2Fattachment.htm&data=02%7C01%7C%7Cd97db453bcfe4e72f24008d839d88273%7C569df091b01340e386eebd9cb9e25814%7C0%7C0%7C637322949352454065&sdata=AQetWMvJDX%2FrR1YPzgnMBH4Bx6WaSSxKhrOipbu1pyM%3D&reserved=0>    _______________________________________________    rmcprofile-users mailing list    rmcprofile-users at rmcprofile.org    https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.rmcprofile.org%2Fmailman%2Flistinfo%2Frmcprofile-users_______________________________________________rmcprofile-users&data=02%7C01%7C%7Cd97db453bcfe4e72f24008d839d88273%7C569df091b01340e386eebd9cb9e25814%7C0%7C0%7C637322949352454065&sdata=G5fuxjzxWLV9hOxfoC5k7RkRmL30spqbJXu6UbxLq
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