On 10/02/2016 18:25, Ridwan Agbaoye wrote:
Good day everybody
I want to do some calculations on a crystal whose atomic coordinates
are given in fractional coordinates
How do I convert the fractional coordinates to quantum espresso unit
of atomic coordinates
you don't need to convert them
Which flag do I need to use is it (crystal), (alat), (Bohr) or (angstrom)
choosing the "crystal" option the coordinates are interpreted as
fractional coordinates
stefano
I appreciate everyone support towards answering questions to educate
pwscf users
Agbaoye Ridwan Olamide
Federal University of Agriculture, Abeokuta
M.Sc. (in view)
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