<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 12 (filtered medium)"><style><!--
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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:14.0pt'>Hi everyone,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>I need some help for restarting ph.x calculations. I searched archives and <br>read most posts about it, but still not sure about several things.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>Basically I need calculate IR and Raman for a pretty big crystal cell. It generates <br>huge scratch files, and of course takes quite a long time. Calculations definitely <br>will be terminated from time to time due to my limited run time on cluster. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>So my question:<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>1) Is there any way to assign folder "_ph0" to a different disk from "prefix.save"? <br>I think "prefix.save" from relax calculation is for ph.x to read, and ph.x will not write <br>anything into it, right? "_ph0" is where huge scratch data will be kept and if possible <br>I would like to assign it to local disk on cluster, while keeping "prefix.save" on host. <br>I think "outdir" will assign both to a same location. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>2) To restart a ph.x calculation (recover=.true.), which data are necessary? (do I need <br>prefix.save folder? do I need all files under _ph0 folder or just _ph0\prefix.phsave folder?) <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>3) Can I calculate several representations at same time by submitting several calculations <br>at same time (assigning differet start_irr and last_irr)? I noticed before calculating <br>representations, electric fields calculation is done first. If I split the job, will each job <br>repeat same electric fields calculation? Any way to skip it if I already have it done once?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>Thanks first for any help!<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>btw: is our archives website still working well? It seems recently some posts I received in <br>email cannot be found in the website.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>Best Regards,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>James Mao<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>-------------------<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:14.0pt'>Postdoc, Department of Chemistry, University of Pittsburgh<o:p></o:p></span></p></div></body></html>