<div dir="ltr"><div>Thanks, indeed! Apparently, I only used epsilon.x with nspin=1 :) I agree that your suggestion fixes the nspin=2 case but I think it does not cover the nspin=4 case, so I believe the check on the bands from PW/src/setup.f90 would be more general:</div><div><br></div><div><font face="monospace, monospace"> USE constants, ONLY : degspin</font></div><div> </div><div>...</div><div> </div><div><font face="monospace, monospace"> IF ( nbnd <= NINT( nelec / degspin ) ) &</font></div><div><font face="monospace, monospace"> CALL errore( 'epsilon', 'too few bands', 1 )</font></div><div><font face="monospace, monospace"> IF ( nbnd <= NINT( nelec ) .AND. nspin==4 ) &</font></div><div><font face="monospace, monospace"> CALL errore( 'epsilon', 'too few bands', 1 )</font></div><div><br></div><div>degspin is set to 2 in Modules/constants.f90 and I guess it is recommended to use for clarity. I'm not sure whether testing for nspin==4 or noncolin is favored by the developers.</div><div><br></div><div>Marton</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Feb 7, 2017 at 11:45 AM, Jia Chen <span dir="ltr"><<a href="mailto:jiachenchem@gmail.com" target="_blank">jiachenchem@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Marton Voros,<div><br></div><div>I attached a simple example to this email. And epsilon calculation ended with "bad band number" error. QE version is 6.0.</div><div><br></div><div>Cheers</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Feb 7, 2017 at 10:48 AM, Marton <span dir="ltr"><<a href="mailto:vormar@gmail.com" target="_blank">vormar@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="auto">Can you please be more specific? Do you have an example that you expect to work but has problems?</div><span class="m_8518834346047436709HOEnZb"><font color="#888888"><div dir="auto"><br></div><div dir="auto">Marton<br></div></font></span><div><div class="m_8518834346047436709h5"><div class="gmail_extra"><br><div class="gmail_quote">On Feb 6, 2017 11:09 PM, "Jia Chen" <<a href="mailto:jiachenchem@gmail.com" target="_blank">jiachenchem@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Marton,<div><br></div><div>Yes, I am aware of that. I think there is a issue with nspin=2, nspin=1 is totally fine.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 6, 2017 at 11:15 PM, Marton <span dir="ltr"><<a href="mailto:vormar@gmail.com" target="_blank">vormar@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="auto"><div dir="ltr">Hi Jia,<div><br></div><div>I don't think there is a bug there. If you go a few lines above in the same file, you find, for example:</div><div><span style="font-variant-ligatures:no-common-ligatures;font-family:menlo;font-size:11px"><br></span></div><div><span style="font-variant-ligatures:no-common-ligatures;font-family:menlo;font-size:11px"> </span><span style="font-variant-ligatures:no-common-ligatures;font-family:menlo;font-size:11px">IF ( nspin == 1) full_occ = 2.0d0</span></div><div><br></div><div>which means that <font face="monospace, monospace">full_occ</font> takes care of the occupations.<br></div><div><br></div>HTH<div><br><div>Marton Voros</div><div><br></div><div>--</div><div>Aneesur Rahman Fellow</div><div>Materials Science Division</div><div>Argonne National Laboratory</div><div><br></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_8518834346047436709m_-1005432043343620937m_-2415952368596475513m_4924135820641067920m_3762475039661051952m_7982956688571930692m_-6013475353440567649h5">On Mon, Feb 6, 2017 at 3:27 PM, Jia Chen <span dir="ltr"><<a href="mailto:jiachenchem@gmail.com" target="_blank">jiachenchem@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_8518834346047436709m_-1005432043343620937m_-2415952368596475513m_4924135820641067920m_3762475039661051952m_7982956688571930692m_-6013475353440567649h5"><div dir="ltr">Dear All,<div><br></div><div>I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd:</div><div>==============================<wbr>=========================</div><div>IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band number', 1)<br></div><div>==============================<wbr>=========================</div><div>I think it should be:</div><div>REAL(nbnd,DP)*full_occ <= nelec/2.0<br></div><div><br></div><div>Let me know if I missed something...</div><div><br></div><div>Cheers</div><span class="m_8518834346047436709m_-1005432043343620937m_-2415952368596475513m_4924135820641067920m_3762475039661051952m_7982956688571930692m_-6013475353440567649m_7557928156303730596m_-2977406803739256980m_1995206756938415840m_-227488833213356m_6358309315408987227HOEnZb"><font color="#888888"><div>Jia</div></font></span></div>
<br></div></div>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br></blockquote></div><br></div>
</div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br></blockquote></div><br></div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br></blockquote></div></div>
</div></div></div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br></blockquote></div><br></div>
</div></div><br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br></div>