<div dir="ltr">There are two ways to write wavefunction files at the end of a pw.x or cp.x run: "collected", that is, a single file per k-point whose content is independent upon the number of processors used in the run; and "distributed", that is, each processors writing its own slice of wavefunctions. The former can be read on any number of processors; the latter, only on the same number of processors that was used to write it. <br><br>The original format, and the internal format used in QE, is the distributed one. To ensure back-compatibility, distributed files are still written one level up the *.save directory, which contains collected files. In order to manage both types of files in a transparent way, all codes that use data from pw.x or cp.x read collected files if present, re-writing them as distributed files; if not present, they read the distributed format. It is a quick-and-dirty hack, but it is also dumb and wasteful. Distributed files will disappear (hopefully) soon and this hack will disappear with them. Note however that the phonon code may write other files, such as \Delta\psi and \Delta V\psi, in the distributed format, and will likely continue to do that, until some serious cleanup is done.<br><br>Paolo<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Dec 2, 2017 at 2:50 PM, balabi <span dir="ltr"><<a href="mailto:balabi@qq.com" target="_blank">balabi@qq.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear developers,</div><div> I am using QE 6.2.<br> Normally, all the binary wfc files for each k points are all located inside prefix.save folder.</div><div> But I found that after running bands.x, there will be several wfc files outside prefix.save folder generated, and they are significantly larger than those wfc inside prefix.save folder. What is the purpose of generating these wfc files? Are they different from those wfc files inside prefix.save? Judging from the file size, they seems to be some kind of merged version of those wfc files inside prefix.save?</div><div> What is more, I found same behaviour when doing phonon GRID calculation( GRID_example/run_example_3). <br> I tested two kinds of running</div><div> 1. The default "<span style="line-height:23.8px">run_example_3" runs </span><span style="line-height:23.8px"> <a href="http://alas.ph.wfc.in" target="_blank">alas.ph.wfc.in</a> first, then followed by running </span><span style="line-height:23.8px"><a href="http://alas.ph.wfc.in" target="_blank">alas.ph.wfc.in</a>. <br> I then check the outdir, there are wfc files located inside each _ph0/prefix.q_{i}/prefix.save. Which is the normal behaviour.</span></div><div><span style="line-height:1.7"> 2. I found that if I skip the running of <a href="http://alas.ph.wfc.in" target="_blank">alas.ph.wfc.in</a>, and directly run alas.ph.in0. The whole process proceed correctly ( I mean bands can be found when running each $q.$irr ) . But I found there are no wfc files inside </span><span style="line-height:23.8px">each _ph0/prefix.q_{i}/prefix.save, however there are larger wfc files located in </span><span style="line-height:23.8px"> each </span><span style="line-height:23.8px">_ph0/prefix.q_{i}, that is outside prefix.save folder. </span></div><div><span style="line-height:23.8px"><br></span></div><div><span style="line-height:23.8px">So I got confused. It seems that no matter wfc is located inside .save folder or outside .save folder, they can both detected correctly by QE. Am I right? Then why there are two kinds of output? Is this some kind of inconsistency?</span></div><div><span style="line-height:23.8px"><br></span></div><div><span style="line-height:23.8px">I packed test files into a tar can be downloaded here </span><a href="https://drive.google.com/open?id=1rOm8V_jpAYBcCpwtgf9Czup-Cg0iSfm_" style="line-height:1.7" target="_blank">https://drive.google.com/<wbr>open?id=1rOm8V_<wbr>jpAYBcCpwtgf9Czup-Cg0iSfm_</a></div><div><br></div><div><span style="line-height:23.8px">best regards</span></div><div><br></div><div id="m_963976640167233583ntes-pcmail-signature" style="font-family:'\005fae\008f6f\0096c5\009ed1'"><font style="padding:0;margin:0"> </font>
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