[RMCProfile-users] Help with data2config

[wojciech.slawinski at stfc.ac.uk]

You can ask for this option directly in when executing data2configy by adding an argument

data2config -noannotate -rmc6f -supercell[8 8 8] .......

With best regards,
Wojciech Slawinski (STFC,RAL,ISIS)
RMCProfile developer

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Yuanpeng Zhang
Sent: 12 March 2017 15:22
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] Help with data2config

When asked for the supercell multipliers, could you just input something like '8 8 8' (which means you want a 8x8x8 supercell as the simulation box)?

Cheers,
yuanpeng


Dr. Yuanpeng Zhang
Postdoc In Advanced Diffraction Group

Spallation Neutron Source
Oak Ridge National Laboratory
Oak Ridge, TN 37830

Tel: +1 865-335-4818

zyroc1990 at gmail.com
http://dcvps.aipeng1990.com
http://dcvps.aipeng1990.com/home

On 09/03/17 11:55, Mudasir Ahmad Yatoo wrote:
> Hi all,
>
> I am playing around RMC but am unable to produce the starting files 
> from GSAS data using data2config. The program is either not running or 
> asking me to input the supercell multipliers, which I'm not able to comprehend fully.
> Could someone please help me out?
>
> Thank you.
>
>
> Regards,
> Mudas
> ir
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