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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Which version of the code are you running ? <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>In old versions, collected wfc files were written in the save directory only when collect_wfc=.true. was specified. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Now they are always saved in the collected format, and uncollected ones are saved only when the calculation did not terminate correctly. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Most of the times because convergence was not reached. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Regards - Pietro <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:friesz@usc.edu">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">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>[QE-users] pw.x wavefunction files</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><div><p class=MsoNormal style='margin-bottom:12.0pt'>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><o:p> </o:p></p></div><div><p class=MsoNormal style='margin-bottom:12.0pt'>According to the documentation collected waveform files should be created in the 'prefix'.save directory (<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm68" 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><o:p> </o:p></p></div><div><p class=MsoNormal>Find below the two input files in question.</p></div><div><p class=MsoNormal><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></p></div></div><p class=MsoNormal>Any help or suggestions are appreciated.</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>