[QE-users] Problem with vc-relax simulation of Pb (cell dimensions are much smaller than they should be)

[Paolo Giannozzi]

On Sun, Dec 8, 2019 at 9:54 PM sarashs <sarashs at ece.ubc.ca> wrote:

the minimum energy cell [...] should be around 4.95 [A]
>


>      ibrav = 2, celldm(1) =4.9505


celldm is in a.u. , not in A.

 Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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