<div dir="ltr">Dear all, <div><br></div><div>I recently tried computing orbital magnetization etc following example 19 of the wannier package; Works all great, however when I try to adapt this for different systems pw2wannier90.x (from pwscf 6.0, 6.1 and 6.2) crashes when attempting to calculate uHu.</div><div><br></div><div><div> -----------------</div><div> *** Compute uHu </div><div> -----------------</div><div><br></div><div> iknum = 512</div><div> 1</div><div><br></div><div>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</div><div><br></div><div>Backtrace for this error:</div><div>#0 0x7F15C242AE08</div><div>#1 0x7F15C2429F90</div><div>#2 0x7F15C1B5B4AF</div><div>#3 0x7F15C24EC8F0</div><div>#4 0x7F15C24EDFEF</div><div>#5 0x7F15C24FCB87</div><div>#6 0x40A2CB in compute_orb_ at pw2wannier90.f90:2658</div><div>#7 0x42D3D0 in MAIN__ at pw2wannier90.f90:325</div><div>Segmentation fault</div><div><br></div><div><br></div><div>Since the example works fine (with pseudos from pslibrary 1.0.0 in LDA/Normcons.) I suspect something else to be the problem (I tried to calculate SrVO3); I am a bit lost finding the problem so any hint is very much appreciated!</div><div><br></div><div>pseudos were generated as below:</div><div><br></div><div><div><PP_INPUTFILE></div><div> &input</div><div> title='Sr',</div><div> zed=38.,</div><div> rel=2,</div><div> config='[Kr] 5s2.0 5p0.0 4d0.0',</div><div> iswitch=3,</div><div> dft='LDA'</div><div> /</div><div> &inputp</div><div> pseudotype=2,</div><div> file_pseudopw='Sr-rel.LDA-n-nc.UPF',</div><div> author='TM',</div><div> lloc=0,</div><div> nlcc=.true.,</div><div> tm=.true.</div><div> /</div><div>3</div><div>5P 2 1 0.00 0.00 3.80 3.80 0.0</div><div>4D 3 2 0.00 0.00 3.60 3.60 0.0</div><div>5S 1 0 2.00 0.00 3.60 3.60 0.0</div></div><div><br></div><div><br></div><div>Interpolated bands look great (compared to A. Scaramucci ArXiv:1405.3804v1) and wannierization has no problems...</div><div><br></div><div>TIA for any help!</div><div><br></div><div>Best,</div><div>Chris </div><div><br></div>-- <br><div class="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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