[RMCProfile-users] Help with data2config

[helen.playford at stfc.ac.uk]

Dear Mudasir,

The bit in the tutorial about the "1" hasn't been true for a while, so don't worry about that (note to self: update that bit of the tutorial).

Could you please follow this procedure and let us know what happens: 
1. In GSAS/EXPGUI, run "pubtable" (under Import/Export > pubtable)
2. Delete the .LST file from your working folder
3. In GSAS/EXPGUI, run "hstdmp" (under Results > hstdmp)
4. Run data2config

If that doesn't help, can you please write here the command(s) you are giving data2config (you can use the "mark" feature in the command prompt to copy the text), and we can help figure out what's going on?

Best wishes,
Helen

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Mudasir Ahmad Yatoo
Sent: 14 March 2017 10:23
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] Help with data2config

Dear Martin and Yuanpeng,

Thank you.

I have tried 4 x 4 x 4 and 10 x 10 10 already. It isn't working! In fact what the manual says is that once data2config is run, the program should write '1' and end but when I am running it for even the tutorial example of SF6, it isn't writing '1' but it does produce the required files. However, when I do the same with my material, CeNbO4.25, neither is program writing '1'  nor is it producing all files. It however produces .inst and .rmc6f files. I even tried to download the program anew, but it isn't behaving properly.


Regards,
Mudasir

On 12 March 2017 at 15:22, Yuanpeng Zhang <zyroc1990 at gmail.com> wrote:

> 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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