Dear Forum,<br><br>How can I get average atomic positions at at given pressure and temperature with vc-relax QE-cpmd?<br><br> I set the following control model:<br><br> &control<br> calculation = 'vc-cp' ,<br>
prefix = 'SiO2' ,<br> restart_mode = 'restart',<br> nstep = 2000 , <br> iprint = 1 , <br> isave = 1 ,<br> dt = 5.0 ,<br> ndr = 54 , <br> ndw = 54 ,<br> tstress = .TRUE. ,<br> tprnfor = .TRUE. , <br>
saverho = .TRUE. , <br> disk_io = 'high' ,<br><br>But it print atomic position information in output file every 10 steps. <br>I hope it print c information every 1 step. and then I can make average position by matlab.<br>
I am not sure about this method good or not.<br><br>Could any one give comment? <br>Thank you<br><br>WANG Riping<br>2011.3.4<br><br><br clear="all"><br>-- <br><div>******************************************************************************<br>
WANG Riping<br>Ph.D student, </div>
<div>Institute for Study of the Earth's Interior,Okayama University,<br>827 Yamada, Misasa, Tottori-ken 682-0193, Japan<br>Tel: +81-858-43-3739(Office), 1215(Inst)</div>
<div>E-mail: <a href="mailto:wang.riping.81@gmail.com" target="_blank">wang.riping.81@gmail.com</a><br>******************************************************************************<br><br><br></div><br>