[XtalOpt-devel] controlling the keyword in GULP and Xtalopt

[Wei Lai]

Dear Users,

I have a question on controlling the keyword to work with GULP. Basically,
I am using the keyword %coordsFrac% to generate a list of fractional
coordinates, e.g.
La 0.2 0.6 0.7
La 0.1 0.2 0.3

I would like to add additional flags after the coordinates to obtain the
following:
La 0.2 0.6 0.7 3 1 0 1 1 1
La 0.1 0.2 0.3 3 1 0 1 1 1

Is there a way to do this?

Apparently "%coordsFrac% 3 1 0 1 1 1" only yielded the following:
La 0.2 0.6 0.7
La 0.1 0.2 0.3 3 1 0 1 1 1

Thanks.

Regards, Wei
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