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<div>Dear QE users & developers</div>
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<div>I am facing a a problem when trying to perform magneto-crrystalline anisotropy calculation using the Force-Theorem implementation of QE (as explained in the Force Theorem example).<br>
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<div>I first perform the scf calculation (scalar relativistic pseudo) that runs smoothly. The problem arises in the nscf calculation (relativistic pseudo) starting from the previous scf scalar relativistic charge-density.dat.</div>
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<div>The calculation very often fails due to problem in computing cholesky.</div>
<div>This occurs in a rather erratic way depending on tiny changes in the input parameters or even on the number of nodes on the which the calculation is performed. I have tried changing the diagonalization technique (cg or david), increasing the diago_thr_init,
other relativistic pseudo etc...But I could not find a reliable solution that systematically solves the problem.</div>
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<div>I have another question related to the restarting nscf from previous scf scalar relativistic.</div>
<div>In the new version of qe (6.2.1) I got a warning message: "some spin components not found".</div>
<div>Should I worry about this message?</div>
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<div>Thanks<br>
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<div>Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
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<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
</font><font size="2">========================</font></div>
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