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<div dir="ltr" data-setdir="false">envoyez moi fichier struct, nbres de pts utilisé et rkmax.</div><div dir="ltr" data-setdir="false">bonne journée<br></div><div><br></div>
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Le lundi 21 décembre 2020 à 21:29:57 UTC+1, abderrazek khireddine <aalarrkh@gmail.com> a écrit :
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<div><div id="ydp55d1f80byiv8876099151"><div dir="rtl"><div dir="ltr">Hi,</div><div dir="ltr">When calculating DOD, sometimes i facing a following problem:</div><div dir="ltr">for Commandline: <b>x tetra -p <br></b></div><div dir="ltr"><b><br></b></div><div dir="ltr"> covered volume (%) 0.000000000000000E+000<br> LEGAL END TETRA<br>3.8u 0.0s 0:03.91 99.4% 0+0k 0+248io 0pf+0w</div><div dir="ltr"><br></div><div dir="ltr">Here all values are zero <br></div><div dir="ltr">or</div><div dir="ltr"> <br></div><div dir="ltr">covered volume (%) 100.000000000000 <br> LEGAL END TETRA<br>4.3u 0.0s 0:04.41 100.0% 0+0k 0+296io 0pf+0w</div><div dir="ltr"><br></div><div dir="ltr">but it calculate only total DOS, although the input is :</div><div dir="ltr">total 1 tot,s,p,d 2 tot,s,p,d 3 tot,s,p,d 4 tot,s,p,d 5 tot,s,p,d <br></div><div dir="ltr">best regards.</div><div dir="ltr"><br></div></div></div>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="nofollow" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br></div>
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