<div dir="ltr"><span style="font-size:12.8px">Dear all, </span><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">I recently tried computing orbital magnetization (and some other postw parameters) following example 19 of the wannier package; Works all great, however when I try to adapt this for other systems (e.g. SrVO3) pw2wannier90.x (from pwscf 6.0, 6.1 and 6.2, compiled with and without MKL, serial and parallel runs) crashes when attempting to calculate uHu.</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><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 example 19 works fine (with pseudos from pslibrary 1.0.0 in LDA/Normcons.) I suspect something else to be the problem (what is the secret ingredient?); 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-<wbr>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><div>PS: this also went out to the pwscf mailing list as I am not sure which one is more suitable for interfaces!</div></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>
</div>