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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121101/7d858c2a/attachment.html
