<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">laurenwalters2022@u.northwestern.edu</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;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="m_-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="m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>Cycle:<span class="m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>1</span></p>
<p class="m_-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="m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>wann_main: ZHEEV in internal_new_u_and_m failed, info= <span class="m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>78</span></p>
<p class="m_-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="m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>trying Schur decomposition instead</span></p>
<p class="m_-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="m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>wann_main: SCHUR failed, info= <span class="m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>79</span></p>
<p class="m_-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="m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="m_-8803418964755374858m_-4811910411682784203gmail-Apple-converted-space"> </span>Exiting.......</span></p>
<p class="m_-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="m_-8803418964755374858m_-4811910411682784203gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="m_-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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