<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi,<br class=""><br class="">Is there a way to restart pw.x md calculation with output generated by cp.x code? (The idea is to use equilibrated trajectory generated by cp.x NVT simulation using Nose Hoover thermostat, since md calculation in pw.x does not have an implementation of that thermostat.)<div class=""><br class=""></div><div class="">The documentation says for disk_io=‘high’ option in cp.x:<br class=""><br class=""><div class=""><blockquote type="cite" class="">CP code will write Kohn-Sham wfc files and additional information in data-file.xml in order to restart with a PW calculation or to use postprocessing tools. If disk_io is not set to 'high', the data file written by CP will not be readable by PW or PostProc.</blockquote></div><div class=""><br class=""></div>I tried to restart using pw.x (changing name of the prefix_50.save file generated by cp.x to prefix.save file used by pw.x) but got the following error:<div class=""><br class=""></div><div class=""><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Error in routine davcio (10):</span></div><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> error while reading from file “/home/azeeshan/test/900/tmp/prefix.wfc1"</span></div><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">There was no numbered .wfc file generated by cp.x, only an empty prefix.wfc file is present in outdir tmp/</span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">I am using quantum espresso 6.2.1 compiled with -D__OLDXML flag.</span></div><br class="">Thanks,</div><div class="">-Zeeshan</div><div class=""><br class=""><div class="">--<br class="">Zeeshan Ahmad<br class="">PhD candidate, Mechanical Engineering<br class="">Carnegie Mellon University<br class=""></div><br class=""></div></div></body></html>