<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>For reference, here is the INCAR from vasp, POSCAR and input.win files:</div><div><b>INCAR:</b><br>ISTART = 1<br>ICHARG = 1<br>INIWAV = 1<br>EDIFF = 1e-8<br>GGA=PS<br>NELMIN=5<br>ISMEAR= 0<br>SIGMA = 0.2<br>ISIF=2<br>LASPH=.TRUE.<br>PREC=Accurate<br>LWRITE_UNK=.TRUE.<br>LWAVE=.TRUE.<br>LCHARG=.FALSE.<br>ENCUT=600<br>LREAL=.FALSE.<br>LORBIT=11<br>LWANNIER90=.TRUE.<br>ALGO=Normal<br>NBANDS=96<br>NSW=0<br></div><div><br></div><div><b>POSCAR:</b><br></div><div>Beta Mo2N<br> 1.00000000000000<br> 4.2172199257590677 0.0000000000000000 0.0000000000000000<br> 0.0000000000000000 4.2172199257590677 0.0000000000000000<br> 0.0000000000000000 0.0000000000000000 7.9510223004267102<br> Mo N<br> 8 4<br>Direct<br> 0.0000000000000000 0.5000000000000000 0.5108979490075995<br> 0.5000000000000000 0.5000000000000000 0.7608979490075995<br> 0.5000000000000000 0.0000000000000000 0.0108979490075995<br> 0.0000000000000000 0.0000000000000000 0.2608979490075995<br> 0.0000000000000000 0.0000000000000000 0.7391020509924005<br> 0.0000000000000000 0.5000000000000000 0.9891020509924005<br> 0.5000000000000000 0.5000000000000000 0.2391020509924005<br> 0.5000000000000000 0.0000000000000000 0.4891020509924005<br> 0.0000000000000000 0.5000000000000000 0.2500000000000000<br> 0.5000000000000000 0.5000000000000000 0.5000000000000000<br> 0.5000000000000000 0.0000000000000000 0.7500000000000000<br> 0.0000000000000000 0.0000000000000000 0.0000000000000000<br><br></div><div><b>input.win:</b><br></div><div>num_wann = 96<br>begin projections<br> Mo:4s,5s,4p,4d<br> N:2s,2p<br>end projections<br>guiding_centers = true</div><div><br></div></div><div dir="ltr"><div><div><br></div></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Sun, Dec 16, 2018 at 1:03 PM Danilo Puggioni <<a href="mailto:da.puggioni@gmail.com" target="_blank">da.puggioni@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><div>Hi,</div><div dir="auto">I am having the same problem.</div><div dir="auto">Do you know how to solve it?</div><div dir="auto">The input files were generated with Vasp.</div><div dir="auto">Let me know.</div><div dir="auto">Best,</div><div dir="auto">Danilo</div><div dir="auto"><br></div><div dir="auto">Danilo Puggioni</div><div dir="auto">2220 Campus Drive</div><div dir="auto">Northwestern University</div><div dir="auto">60208 Evanston (Il), USA</div><div dir="auto"><br><div class="gmail_quote" dir="auto"><div dir="ltr">Il giorno mar 11 dic 2018, 09:54 Lauren Walters <<a href="mailto:laurenwalters2022@u.northwestern.edu" target="_blank">laurenwalters2022@u.northwestern.edu</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello all,<div><br></div><div>I am having trouble performing a Wannier90 calculation on a molybdenum nitride. My calculation fails with the following error after the first wannierization:</div><div><br></div><div>
<p class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>Cycle:<span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>1</span></p>
<p class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>wann_main: ZHEEV in internal_new_u_and_m failed, info= <span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>78</span></p>
<p class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>trying Schur decomposition instead</span></p>
<p class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>wann_main: SCHUR failed, info= <span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>79</span></p>
<p class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>Exiting.......</span></p>
<p class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-m_4619260672526849971gmail-m_-735661194293918148m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>wann_main: problem computing schur form 1</span></p></div><div><br></div><div>The wannier90 build works for others in my group, as well as silicon for myself. After looking at previous qe-wannier postings, I have tried reducing the density of my k-mesh, changing tolerances, using different smearings such as Guassian, and using different BLAS and LAPACK libraries to no avail. For reference, I am using wannier90-1.2 primarily, but have also tried using wannier90-2.1.</div><div><br></div><div>Any help would be appreciated!</div><div>Lauren</div></div>
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