<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px"><div>Dear all,</div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;">I am an experimentalist wanted to use QE for obtaining DOS and band structure. As I was recently got introduced to QE and also most of the theory, I have a small question. I searched in PW archives and didnt find the answer looking for. My question is as follows,</div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;"><br></div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue',
Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;">While solving a crystal structure we take lots of parameter and refine the crystal structure to at most accuracy. If we take this atomic coordinates for QE scf calculation does it affect the results obtained? </div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;"><span style="background-color: transparent;"><br></span></div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;"><span style="background-color: transparent;">If yes why, and relaxing the atomic positions may result in different coordinates which may be different from the input file which may not give the
similar XRD patterns. Hence by relaxing the atomic coordinates from cif file and using for further calculations may not match to experimental results. Please comment on this.</span><br></div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;"><br></div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;"><br></div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;"><br></div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style:
normal; background-color: transparent;">with respectful regards</div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;"><br></div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;">Janardhan H L</div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;">Research Fellow</div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;">Poornaprajna Institute of Scientific Research </div><div
style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;">Bangalore India</div><div style="color: rgb(0, 0, 0); font-size: 14px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: transparent;">www.ppisr.res.in</div></div></body></html>