<div dir="auto">Dear Zeeshan,<div dir="auto">Which error do you get?</div><div dir="auto">Kind regards<br><br><div data-smartmail="gmail_signature" dir="auto">-- <br>Lorenzo Paulatto</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 29 Oct 2020, 21:11 Zeeshan Ahmad, <<a href="mailto:azeeshan@uchicago.edu">azeeshan@uchicago.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Hi,<div><br></div><div>I got a segmentation fault when I tried to parallelize over k-points using localization_thr > 0 when they are specified in crystal. Works fine with automatic. Is this the expected behavior?</div><div><br></div><div>Here is an input file for reproducing. I tried -nk 2 in both cases, -nk 4 gives an error even with automatic (both -nk 2 and 4 work fine without localization_thr).</div><div><br></div><div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> &control</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> calculation = 'scf'</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> restart_mode='from_scratch',</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> prefix='Si-HSE',</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> pseudo_dir = '/home/azeeshan/pseudopot/sg15_ONCV/',</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> outdir='./si/'</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> /</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> &system </span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> ecutwfc =30.0, nbnd = 8,</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> input_dft='hse', </span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> nqx1 = 1, nqx2 = 1, nqx3 = 1, </span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> x_gamma_extrapolation = .true., </span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> localization_thr = 0.002</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> exxdiv_treatment = 'gygi-baldereschi',</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> nosym = .true., noinv = .true</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> /</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> &electrons</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> mixing_beta = 0.7</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> /</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_SPECIES</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> Si 28.086 Si_ONCV_PBE-1.1.upf</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS alat</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> Si 0.00 0.00 0.00 </span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> Si 0.25 0.25 0.25 </span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">K_POINTS crystal</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">8</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> 0.00000000 0.00000000 0.00000000 1.250000e-01</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> 0.00000000 0.00000000 0.50000000 1.250000e-01</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> 0.00000000 0.50000000 0.00000000 1.250000e-01</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> 0.00000000 0.50000000 0.50000000 1.250000e-01</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> 0.50000000 0.00000000 0.00000000 1.250000e-01</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> 0.50000000 0.00000000 0.50000000 1.250000e-01</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> 0.50000000 0.50000000 0.00000000 1.250000e-01</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> 0.50000000 0.50000000 0.50000000 1.250000e-01</span></div></div><div><br></div><div><br></div><div>Thanks,</div><div>Zeeshan</div><div><div>
<div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space">--<br>Zeeshan Ahmad</div><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space">Postdoctoral Researcher<br>Pritzker School of Molecular Engineering<br>University of Chicago<br></div></div></div></div>
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