<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Hi all, <br></div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">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. <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Thanks</div><div
style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Zhang</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Material Sciences & Engineering <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Northwestern University<br> </div> <span></span></div></body></html>