Dear all, I like to know the difference between vc-relax (*optimize lattice constant and atomic positions) *and relax(*optimize the atomic positions alone*). other than the bold words, i like to know further.? and also When to perform vc-relax? Is vc-relax superior over relax part. ? I have two views which are correct, I don't know, following are those: please help me here. 1) Suppose if i am doing vc relax for silicon and i got some cell parameters and atomic position. Is that the atomic position and lattice constant I should use for further scf calculation? (I am saying No need to do lattice constant optimization.) *(or)* 2) I haven't done vc-relax, just done a relax calculation with reference lattice constant, i used that atomic position in my further calculation, proceeded with ecutwfc optimization, then kpoint, lattice constant ? (Not worried on vc relax). Which is correct? with thanks, Singaravelan T R Research Scholar, University of Madras
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