[RMCProfile-users] Help with data2config

[Martin Dove]

Hi

It asks you for the supercell in order to generate a configuration larger than the unit cell. There are ways to pass this information directly, such as

data2config -supercell [4 4 4] ...

or

data2config -size 50 ...

for example, where the dots are for the rest of the command line, and the numbers I give are examples.

Best wishes

Martin Dove





On 9 Mar 2017, at 16:55, Mudasir Ahmad Yatoo <muda.amu at gmail.com<mailto:muda.amu at gmail.com>> 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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