<div dir="ltr"><div><div><div>Dear Matteo,<br></div> Thank you. I changed the machine. And the job can run on another machine with the same input. So it is machine dependent.<br><br></div>Best regards,<br></div>Hongsheng<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-02-14 9:47 GMT+01:00 Matteo Cococcioni <span dir="ltr"><<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div>Dear Hongshen,<div><br></div><div>I don't have a clear idea of what could be causing your problem. I would try anyway to move to the latest version of the code. Maybe the problem got solved in between the two.</div><div><br></div><div>Best regards,</div><div><br></div><div>Matteo</div><div><div class="h5"><div><br></div><div><br></div><div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu <span dir="ltr"><<a href="mailto:lhs.happy2007@gmail.com" target="_blank">lhs.happy2007@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><div><div>Dear Matteo,<br></div> Thank you for your reply. I'm sorry for the unclarity of my problem. It can work when lda_plus_u = .false.. I'm using PWSCF v.5.4.0. The error always appears after some steps of scf (before convergency), before the calculation of forces and stresses.<br><br></div>Best regards,<br></div>Hongsheng<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-02-09 9:54 GMT+01:00 Matteo Cococcioni <span dir="ltr"><<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Hongshen,<div><br></div><div>does it work when lda_plus_u = .false.? from your email it is not clear whether the error is due to the +U part or not. also, are you using the latest version of the code or an older one? at what point of the calculation does the error appear? is it in the calculation of forces, stresses or before?</div><span class="m_8931160124832270238m_1299471375906000172HOEnZb"><font color="#888888"><div><br></div><div>Matteo</div></font></span><div><br><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_8931160124832270238m_1299471375906000172h5">On Wed, Feb 8, 2017 at 5:49 PM, Hongsheng Liu <span dir="ltr"><<a href="mailto:lhs.happy2007@gmail.com" target="_blank">lhs.happy2007@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="m_8931160124832270238m_1299471375906000172h5"><div dir="ltr"><div><div>Dear all,<br></div> I'm trying to do a geometry optimization for bulk magnetite with PBE+U. The job succeeded with primitive cell (including 14 atoms), but failed with conventional cell (including 56 atoms). The error message is shown below,<br> 'Fatal error in PMPI_Bcast: Other MPI error, error stack:<br> PMPI_Bcast(2434)........: MPI_Bcast(buf=0x998c5a0, count=3366, MPI_DOUBLE_PRECISION, root=4, comm=0x84000002) failed<br> MPIR_Bcast_impl(1807)...:<br> MPIR_Bcast(1835)........:'<br><br></div><div>Similar question was asked before on pw_forum, but it seems no solution till now. <br></div><div> My input is listed below,<br> &CONTROL<br> calculation = "vc-relax",<br>......<br>/<br>&SYSTEM<br> ibrav = 1<br> A = 8.522631 <br> nat = 56,<br> ntyp = 3,<br> ecutwfc = 42.0, <br> ecutrho = 340.0,<br> nspin = 2,<br> starting_magnetization(1) = 0,<br> starting_magnetization(2) = -0.25,<br> starting_magnetization(3) = 0.25,<br> occupations = 'smearing',<br> smearing = 'gaussian',<br> degauss = 0.0008,<br> lda_plus_u = .TRUE. <br> lda_plus_u_kind = 0<br> Hubbard_U(1) = 0,<br> Hubbard_U(2) = 3,<br> Hubbard_U(3) = 3,<br>/<br>.........<br>/<br>&CELL<br> cell_dofree = 'volume'<br>/<br>......<br>K_POINTS automatic <wbr> <br>6 6 6 0 0 0 <br><br>I appreciate any help!<br></div></div>
<br></div></div><span>______________________________<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></span></blockquote></div><br></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>
<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></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>