<html><head></head><body><div class="ydp2ae8fc4byahoo-style-wrap" style="font-family:lucida console, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false">Dear Dey,</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">According to your snapshot, the code does not get stuck... it is just running but not yet finished the hybrid functional calculations.</div><div dir="ltr" data-setdir="false">You need to give it more time... Note that hybrid functional (HSE, PBE0 ...etc) are computationally very expensive ! <br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Sincerely yours<br></div><div><br></div><div class="ydp2ae8fc4bsignature"><div style="text-align:left;font-family:sans-serif;font-size:13px;" dir="ltr" data-setdir="false"><font style="font-family:lucida console, sans-serif;" size="2">=============================</font><font size="2">=======================<br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">Dr. Abdesalem HOUARI</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">-------------------------------------------------------------------------------------------</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">Department of physics, Theoretical Physics Laboratory</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;"><a>University of Bejaia</a>-06000. Algeria</font><font style="font-family:lucida console, sans-serif;">.</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">E-mail: <span style="text-decoration-line: underline; text-decoration-style: solid; text-decoration-color: currentcolor;"><a>abdeslam.houari@univ-bejaia.dz</a></span> & <a>habdslam@yahoo.fr</a></font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;"><span style="text-decoration-line: underline; text-decoration-style: solid; text-decoration-color: currentcolor; background-color: rgb(0, 0, 255); font-style: italic;"></span></font><a style="font-family:lucida console, sans-serif;" href="https://sites.google.com/site/houariabdeslam/homepage" rel="nofollow" target="_blank">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">===================================================</font><span style="font-family:lucida console, sans-serif;"></span></font><br></div></div></div>
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On Monday, 19 May 2025 at 03:09:02 pm GMT+1, BINOY CHANDRA DEY via users <users@lists.quantum-espresso.org> wrote:
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<div><div id="ydpd7f091a1yiv3460601372"><div dir="ltr">Dear QE community,<div>I am currently facing difficulty in running band structure calculations of a double perovskite with periodic boundary conditions using HSE as a functional. It gets stuck every time after the SCF iteration convergence. There is no update on the output tmp directory either. No XML file generated. NO update in the SCF output and .save directory as well. What could be the problem? I have attached herewith the snapshot of the problem and a copy of the reference input file. Please look into those and let me know what could be done. Please check the input very carefully (pseudopotential choice, parameters—what needs to be improved and facilitated in the calculation?). Please kindly help me out.</div><div><br></div><div>Snap of the inout file:</div><div>....</div><div>&SYSTEM</div>degauss = 0.002<br>ecutwfc = 30<br>ibrav = 0<br>nat = 40<br>ntyp = 5<br>occupations = 'smearing'<br>input_dft = 'hse'<br>exx_fraction = 0.25, ! exact exchange fraction<br>screening_parameter = 0.106 ! HSE06 standard screening (in bohr^-1)<br>nqx1 = 1<br>nqx2 = 1<br>nqx3 = 1<br>x_gamma_extrapolation = .true.,<br>exxdiv_treatment = 'gygi-baldereschi',<br><br>/<br><br>&ELECTRONS<br>electron_maxstep = 300<br>conv_thr = 1e-06<br>mixing_beta = 0.5<br>mixing_mode = 'plain'<br>scf_must_converge = .TRUE.<br>startingwfc = 'random'<br>/<br><br>ATOMIC_SPECIES<br>Cs 132.9054 Cs_ONCV_PBE-1.2.upf<br>Ag 107.868 Ag_ONCV_PBE-1.0.oncvpsp.upf<br>Cu 63.546 Cu_ONCV_PBE_FR-1.0.upf<br>Bi 208.9804 Bi_ONCV_PBE-1.2.upf<br>I 126.9045 I_ONCV_PBE-1.2.upf<br><br>K_POINTS crystal<br>1<br>0.0000000 0.0000000 0.0000000 2.0000000<div>...</div></div>
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