[QE-users] Epsilon.x - metalcalc variable.

Anibal Bezerra anibal.bezerra at unifal-mg.edu.br
Sun Oct 6 19:56:27 CEST 2019


Dear Quantum espresso developers,

We are facing some trouble with epsilon.x routine of quantum espresso suite
when dealing with metallic alloys.

Taking a close look to epsilon.f90 routine, we observed the 'metalcalc'
variable set as .FALSE.

As the alloy we are working with is metallic (verified by the band
structure), in order to retrieve the dielectric tensor of such an alloy, is
it necessary to set 'metalcalc' variable as .TRUE.?

Best regards!
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