How to convert elastic constants calculated from primitive cell to conventional cell?

GULP
1

Dear julian
Is there any options in gulp to output the elastic constants in conventional cell instead of primitive cell ?
Best regards,
sydong

2

Hi Sydong,
The elastic constants don’t depend on the cell choice (primitive vs centred) & so there’s no need to anything as it will be the same. The values do depend on the cell orientation though & so if you want a different orientation then you have to specify the explicit cell vectors (using “vectors” rather than “cell”).
Regards,
Julian

3

Dear Professor,

I thank you for your quick and detailed answer.

Best regards,

sydong