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<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">Dear QE users:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">When I repeat the Si_PBE0 hybrid functional calculation in EXX_example, the following error was encountered:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif;color:red"> Error in routine vcut_init (1):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif;color:red"> non-orthorombic case untested<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">The following are my input parameters:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">&control<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> calculation = 'scf'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> restart_mode='from_scratch',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> prefix='silicon',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> pseudo_dir = './',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> outdir='./'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> tstress = .TRUE.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">&system
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> ecutwfc =12.0, nbnd = 8,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif;color:red"> input_dft='pbe0', nqx1 = 2, nqx2 = 2, nqx3 = 2,
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif;color:red"> exxdiv_treatment='vcut_ws'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif;color:red"> ecutvcut=0.7<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif;color:red"> x_gamma_extrapolation = .false.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">&electrons<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> mixing_beta = 0.7
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> /<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">Si 28.086 Si_ONCV_PBE_sr.upf<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">ATOMIC_POSITIONS alat<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">Si 0.00 0.00 0.00
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> Si 0.25 0.25 0.25
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">K_POINTS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 10<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.1250000 0.1250000 0.1250000 1.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.1250000 0.1250000 0.3750000 3.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.1250000 0.1250000 0.6250000 3.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.1250000 0.1250000 0.8750000 3.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.1250000 0.3750000 0.3750000 3.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.1250000 0.3750000 0.6250000 6.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.1250000 0.3750000 0.8750000 6.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.1250000 0.6250000 0.6250000 3.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.3750000 0.3750000 0.3750000 1.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"> 0.3750000 0.3750000 0.6250000 3.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">I only made minor parameter tweaks based on the original one, which I think should not be the key cause of this error.
</span><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">How can I modify my parameters to run smoothly?<span style="color:#101214"> I would appreciate it if anyone could solve this problem.</span></span><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">--<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">Best Regards<br>
Jiale Shen<br>
Ph.D. Student<b><o:p></o:p></b></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman",serif">Beijing Institute of Technology<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
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