[Pw_forum] the smooth step function vc-relax

[Yongsheng Zhang]

Hi all, 


There is a simply question about the smooth step function  [G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )]. This function is recommended in the MD simulations, like vc-md and vc-cp. But why not in the vc-relax? The cell volume of all these simulations is changing during calculations. 


Thanks
Zhang

Material Sciences & Engineering 

Northwestern University
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