<div dir="ltr">I did not realize that was a symptom of a run that maxed out on iterations. Thanks for pointing that out.<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 9, 2020 at 9:53 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Check in the output whether your calculation terminated successfully or not. Apparently it did not.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 9, 2020 at 6:50 PM Aaron Friesz <<a href="mailto:friesz@usc.edu" target="_blank">friesz@usc.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">I'm running qe-6.5, and I have in fact run the program with collect_wfc=.true. and experience the same behavior. <br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 9, 2020 at 9:46 AM Pietro Delugas <<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div lang="EN-US"><div><p class="MsoNormal"><span><span style="font-size:12pt">Which version of the code are you running ? <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt">In old versions, collected wfc files were written in the save directory only when collect_wfc=.true. was specified. <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt">Now they are always saved in the collected format, and uncollected ones are saved only when the calculation did not terminate correctly. <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt">Most of the times because convergence was not reached. <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt">Regards - Pietro <u></u><u></u></span></span></p><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p><p class="MsoNormal">Sent from <a href="https://urldefense.com/v3/__https://go.microsoft.com/fwlink/?LinkId=550986__;!!LIr3w8kk_Xxm!-ocxf2LlJo8UJQELViqIX2-XYfYbTseiX8XOTkgInJIlaZNwNRRESTpa3Va0QA$" target="_blank">Mail</a> for Windows 10</p><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p><div style="border-color:rgb(225,225,225) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0in 0in"><p class="MsoNormal" style="border:medium none;padding:0in"><b>From: </b><a href="mailto:friesz@usc.edu" target="_blank">Aaron Friesz</a><br><b>Sent: </b>Wednesday, December 9, 2020 6:37 PM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>[QE-users] pw.x wavefunction files</p></div><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p><div><div><p class="MsoNormal" style="margin-bottom:12pt">Hello,</p></div><div><p class="MsoNormal">I've asked previously about this with regards to pp.x, but the problem appears to be in pw.x.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-bottom:12pt">According to the documentation collected waveform files should be created in the 'prefix'.save directory (<a href="https://urldefense.com/v3/__https://www.quantum-espresso.org/Doc/INPUT_PW.html*idm68__;Iw!!LIr3w8kk_Xxm!-ocxf2LlJo8UJQELViqIX2-XYfYbTseiX8XOTkgInJIlaZNwNRRESTo94smmbQ$" target="_blank">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm68</a> ). If I run the example from 2019 summer school for benzene, this happens. When I run my pw input this does not happen. Instead I get files 'prefix'.wfc1, 'prefix'.wfc2, <i>etc</i>, in the run directory<i> </i>that contains 'prefix'.save. Other possibly significant deviations in file output and location occur that I can't explain, for example, the pseudo-potential files are not copied to 'prefix'.save when using my input.</p></div><div><p class="MsoNormal">So my question is two-fold. Why is this happening? What is the <i>exact</i> naming structure for files that pp.x will read?</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Find below the two input files in question.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">-----input for benzene example-----</p></div><div><p class="MsoNormal"> &CONTROL<br> calculation = 'scf' ,<br> pseudo_dir = '/project/atanguay_434/friesz/mpdg/qe/pseudo-potentials/' ,<br> prefix = 'benzene' ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> A = 11.0 ,<br> C = 7.0 ,<br> nat = 12,<br> ntyp = 2,<br> ecutwfc = 20.0 ,<br> ecutrho = 200.0 ,<br> nbnd = 16,<br> assume_isolated = 'martyna-tuckerman' ,<br> /<br> &ELECTRONS<br> /<br>ATOMIC_SPECIES<br> C 1.00000 C.pbe-rrkjus.UPF <br> H 1.00000 H.pbe-rrkjus.UPF <br>ATOMIC_POSITIONS angstrom <br> H 5.500000000 7.985639530 3.500000000 <br> C 5.500000000 6.895209220 3.500000000 <br> C 6.708938600 6.198125240 3.500000000 <br> H 7.652991800 6.743094540 3.500000000 <br> C 6.708938600 4.801874700 3.500000000 <br> H 7.652991800 4.256905610 3.500000000 <br> C 5.500000000 4.104790620 3.500000000 <br> H 5.500000000 3.014360430 3.500000000 <br> C 4.291061200 4.801874680 3.500000000 <br> H 3.347008100 4.256905560 3.500000000 <br> C 4.291061300 6.198125280 3.500000000 <br> H 3.347008200 6.743094580 3.500000000 <br>K_POINTS gamma </p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">---------my input--------</p></div><div><p class="MsoNormal"> &CONTROL<br> calculation = 'scf' ,<br> wf_collect = .true. ,<br> pseudo_dir = '/project/atanguay_434/friesz/mpdg/qe/pseudo-potentials/' ,<br> prefix = 'GaAs' ,<br> verbosity = 'default' ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> A = 20 ,<br> C = 20 ,<br> nat = 18,<br> ntyp = 2,<br> ecutwfc = 40 ,<br> ecutrho = 200 ,<br> assume_isolated = 'martyna-tuckerman' ,<br> /<br> &ELECTRONS<br> /<br>ATOMIC_SPECIES<br> Ga 69.72300 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF <br> As 74.92160 As.pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom <br> Ga 10.000000000 10.000000000 10.000000000 <br> Ga 10.000000000 10.000000000 15.653250000 <br> Ga 10.000000000 15.653250000 10.000000000 <br> Ga 10.000000000 15.653250000 15.653250000 <br> Ga 15.653250000 10.000000000 10.000000000 <br> Ga 15.653250000 10.000000000 15.653250000 <br> Ga 15.653250000 15.653250000 10.000000000 <br> Ga 15.653250000 15.653250000 15.653250000 <br> Ga 12.826625000 12.826625000 10.000000000 <br> Ga 12.826625000 10.000000000 12.826625000 <br> Ga 10.000000000 12.826625000 12.826625000 <br> Ga 15.653250000 12.826625000 12.826625000 <br> Ga 12.826625000 15.653250000 12.826625000 <br> Ga 12.826625000 12.826625000 15.653250000 <br> As 11.413312500 11.413312500 11.413312500 <br> As 14.239937500 14.239937500 11.413312500 <br> As 14.239937500 11.413312500 14.239937500 <br> As 11.413312500 14.239937500 14.239937500 <br>K_POINTS gamma </p></div><div><p class="MsoNormal"><u></u> <u></u></p></div></div><p class="MsoNormal">Any help or suggestions are appreciated.</p><p class="MsoNormal"><span><span style="font-size:12pt"><u></u> <u></u></span></span></p></div></div>_______________________________________________<br>
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Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!6XTpHyFeu-QkrTQM-ahinAOkQ46PxwEqahN6H_91FfB20dHMf_qMgqUWvriWiw$" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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