<div dir="ltr">Oh well. Please try the following patch:<br><br>diff --git a/PW/src/new_ns.f90 b/PW/src/new_ns.f90<br>index e6bd283b7..53552c1e3 100644<br>--- a/PW/src/new_ns.f90<br>+++ b/PW/src/new_ns.f90<br>@@ -333,10 +333,10 @@ SUBROUTINE new_ns_nc(ns)<br> DO ik = 1, nks<br> <br> npw = ngk (ik)<br>- IF (nks > 1) &<br>+ IF (nks > 1) THEN<br> CALL get_buffer (evc, nwordwfc, iunwfc, ik)<br>- <br>- CALL get_buffer (wfcU, nwordwfcU, iunhub, ik)<br>+ CALL get_buffer (wfcU, nwordwfcU, iunhub, ik)<br>+ END IF<br> !<br> ! make the projection - FIXME: use ZGEMM or calbec instead<br> !<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Feb 6, 2018 at 5:10 AM, Christoph Wolf <span dir="ltr"><<a href="mailto:wolf.christoph@qns.science" target="_blank">wolf.christoph@qns.science</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">The following example crashes with 1 k_point but works if you increase the kpoints (tested on qe 6.2 with intel compiler)<div><br></div><div><div>&SYSTEM</div><div>ibrav=1,celldm(1)=20.00,<wbr>ecutwfc=60, ecutrho=600,</div><div>occupations="fixed",</div><div>nat=2,ntyp=2,tot_charge=0.<wbr>000000, </div><div> noncolin=.true., lspinorb=.true.</div><div>starting_magnetization(1)=0.3, starting_magnetization(2)=0.0</div><div> lda_plus_u=.true.</div><div> lda_plus_u_kind=1</div><div> Hubbard_U(2)=2.2</div><div> Hubbard_J(2,2)=1.75</div><div> Hubbard_J(2,1)=0.0</div><div>/</div><div>&ELECTRONS</div><div>mixing_beta=0.7,conv_thr=1D-9,<wbr>diago_thr_init=1D-11,electron_<wbr>maxstep=150</div><div>/</div><div>ATOMIC_SPECIES</div><div>O 15.999 O.rel-pbe-n-rrkjus_psl.1.0.0.<wbr>UPF</div><div>Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.<wbr>0.UPF</div><div>ATOMIC_POSITIONS (angstrom)</div><div>Fe 0.0000 0.0000 0.0000</div><div>O 0.0000 0.0000 1.82000</div><div>K_POINTS (automatic)</div><div> 1 1 1 0 0 0</div></div><div><br></div><div><br></div><div>gives:</div><div><br></div><div><div> iteration # 1 ecut= 60.00 Ry beta= 0.70</div><div> Davidson diagonalization with overlap</div><div> c_bands: 1 eigenvalues not converged</div><div> ethr = 1.00E-11, avg # of iterations = 40.0</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div> Error in routine davcio (13):</div><div> error while reading from file ".//SOC.hub1"</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div>(the file SOC.hub1 is created but has 0 bytes).</div><div><br></div><div><br></div><div>now increasing the k points to 1 2 1 0 0 0 the calculation runs to end;</div><div><br></div><div>Note that the values above are a maybe a bit random as I was just trying to figure out where the error comes from!</div><div><br></div><div>HTH,</div><div><br></div><div>Chris </div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Feb 4, 2018 at 9:00 PM, Christoph Wolf <span dir="ltr"><<a href="mailto:wolf.christoph@qns.science" target="_blank">wolf.christoph@qns.science</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 all,<div><br></div><div>sorry for the late response; the problem seems to be that I have specified only one k-point. The system complains about gamma tricks but not about a single k point (1 1 1 0 0 0), when I double the k points the files are properly written!</div><div><br></div><div>Thanks for your help!</div><div><br></div><div>Chris </div></div><div class="m_698580922349250475HOEnZb"><div class="m_698580922349250475h5"><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf <span dir="ltr"><<a href="mailto:wolf.christoph@qns.science" target="_blank">wolf.christoph@qns.science</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 all,<div><br></div><div>I am trying to perform a calculation with SOC/Noncolin and hubbard_u, however the calculation fails after the first iteration of the SCF cycle with an i/o error and complains about the missing prefix.hub1 file, which is, indeed, empty; The calculation works without hubbard_U or without noncolin (only LSDA) but not both. </div><div><br></div><div>Is this not implemented or does the error lie on my side?</div><div><br></div><div><div>&SYSTEM</div><div>ibrav=1,celldm(1)=20.00,ecutwf<wbr>c=60, ecutrho=600,</div><div>starting_magnetization(1)=1,oc<wbr>cupations="fixed",</div><div>nat=2,ntyp=2,tot_charge=0.0000<wbr>00,</div><div>lda_plus_U=.true.,Hubbard_U(1)<wbr>=5, lda_plus_U_kind=1, noncolin=.true., lspinorb=.true.</div><div>/</div><div><br></div><div>pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box</div><div><br></div><div>Any help is greatly appreciated!</div><div><br></div><div>Best,</div><div>Chris </div><span class="m_698580922349250475m_-1678169300476732422HOEnZb"><font color="#888888">-- <br><div class="m_698580922349250475m_-1678169300476732422m_-8443771741909437558gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
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</blockquote></div><br><br clear="all"><span class="HOEnZb"><font color="#888888"><div><br></div>-- <br><div class="m_698580922349250475m_-1678169300476732422gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
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</font></span></div></div></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div class="m_698580922349250475gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
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