[QE-users] Error in computing Mean Square Displacement using QHA

[Pooja Vyas]

Dear users,
I want to compute MSD of CaO using QHA module for expanded lattice constant
=10.2174 a.u (9.1334 a.u being equlilibrium lattice constant). But I face
some error and my MSD is not generated. Attached file has the error faced
during calculation.
Any kind of help to solve the error is appreciated.
Thanks and regards.
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