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Dear <span style="-webkit-text-size-adjust: auto; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Véroniqu,</span>
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</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0, 0); -webkit-text-size-adjust: auto; background-color: rgb(255, 255, 255);">thank you for sharing your experience! It would help to get a sample structure file and enough details to recreate the
problematic case on my end.</span></font></div>
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</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0, 0); -webkit-text-size-adjust: auto; background-color: rgb(255, 255, 255);">Thank you</span></font></div>
<div><font color="#000000"><span style="caret-color: rgb(0, 0, 0); -webkit-text-size-adjust: auto; background-color: rgb(255, 255, 255);">Oleg</span></font>
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<blockquote type="cite">On Jan 11, 2022, at 07:35, Véronique BROUET <veronique.brouet@u-psud.fr> wrote:<br>
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<blockquote type="cite">
<div dir="ltr"><span>Dear users,</span><br>
<span></span><br>
<span>I have recently installed the fold2Bloch procedure from Oleg Rubel and it works beautifully for complex calculations. Thanks a lot for this procedure !</span><br>
<span></span><br>
<span>However, I have a problem when using a real case. I systematically get an error message at the processing of the first k point : "forrtl: severe (174):SIGSEV, segmentation fault occurred".</span><br>
<span></span><br>
<span>It is not a problem with the case.struct or memory, because if I force the same case in complex mode, it works fine.</span><br>
<span></span><br>
<span>Also for spin-orbit calculations, I have an error at the processing of the second k point : "allocatable array is already allocated".</span><br>
<span></span><br>
<span>I have no idea where the error could come from and would appreciate help. I compiled fold2Bloch with ifort.</span><br>
<span></span><br>
<span>Veronique</span><br>
<span></span><br>
<span>-- </span><br>
<span>----------------------------------------</span><br>
<span>Véronique Brouet</span><br>
<span>Laboratoire de physique des Solides</span><br>
<span>Université Paris-Sud, Bât 510</span><br>
<span>91405 Orsay (France)</span><br>
<span>Tel : (+33) (0)1 69 15 53 34</span><br>
<span>Fax : (+33) (0)1 69 15 60 86</span><br>
<span></span><br>
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