Yambo Community Forum

Dear Sir,

When I try to run a relax/scf/nscf/bands using the ground state script, I always find that the atomic positions are given in "crystal". In some cases, particularly, in MoS2 band structure calculations, when I am trying to run via usual process of quantum espresso, the band structure comes nicely, however, when I try to run the same via yambopy script, the correct pricture does not seems to come.
Is there a way to change "crystal" to "alat" in atomic position card?

WIth regards,
Sitangshu

Dear Sitangshu,

You can change the type of atomic positions by changing the following variable of your PwIn() object: Hope this helps.

Thank you Miranda!
It ran wonderfully!!