[Pw_forum] equilibrium lattice constant determination

[sreekar guddeti]

Dear QE users,
i performed 'vc-relax' on GaAs to find out zero temperature lattice
constant. i performed similar calculation of energy vs lattice const(a). If
we consider energy to be stored in the field (which is present in the volume
of the cell) then minimum of Energy/Vol vs  'a' should give the result. But
instead the minimum of E vs 'a' is giving a result(the earlier graph isnt
giving a minimum at all) in accordance with that given by vc-relax. I would
be grateful to be clarified of the understanding of the physics of this
situation.

sincerely,
-- 
Sreekar Guddeti
IIT Bombay
BTech + MTech
Physics Dept
IIT Bombay
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