<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hello,<div><br></div><div>This question has been answered many times. Search on the QE forum (see 1st page of QE website).</div><div><br></div><div>Best regards</div><div>Pascal</div><div><br><div><div>Le 21 sept. 2015 à 22:00, Yenner Bentarcurt <<a href="mailto:yenner.bentarcurt@ciens.ucv.ve">yenner.bentarcurt@ciens.ucv.ve</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear all user of Quantum espresso<br>I'm running a calculus of bands structure of the maghemite ( space group 212) and this fails and<br>the following error is reported<br>..................................<br> Band Structure Calculation<br> Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (761):<br> S matrix not positive definite<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>-----------------------------------------------------<br><br>The input used is<br><br>&CONTROL<br> calculation = 'bands' ,<br> wf_collect = .true. ,<br> ............<br> /<br> &SYSTEM<br> ibrav = 1,<br> celldm(1) = 16.1229,<br> nat = 53,<br> ntyp = 2,<br> ecutwfc = 40 ,<br> ecutrho = 800 ,<br> nbnd = 380,<br> ...................<br> /<br> &ELECTRONS<br> .................<br> /<br>ATOMIC_SPECIES<br> Fe 55.84500 Fe.pbe-sp-van_ak.UPF<br> O 15.99940 O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS bohr<br> Fe 2.202967150 1.738169599 10.054652074<br> Fe 13.928726122 9.970672948 13.794011253<br>.............................<br>K_POINTS<br>21<br> 0.500000000 0.500000000 0.500000000 1.000000000<br> 0.400000000 0.400000000 0.400000000 2.000000000<br> 0.300000000 0.300000000 0.300000000 3.000000000<br> 0.200000000 0.200000000 0.200000000 4.000000000<br> 0.100000000 0.100000000 0.100000000 5.000000000<br> 0.000000000 0.000000000 0.000000000 6.000000000<br> 0.100000000 0.000000000 0.000000000 7.000000000<br> 0.200000000 0.000000000 0.000000000 8.000000000<br> 0.300000000 0.000000000 0.000000000 9.000000000<br> 0.400000000 0.000000000 0.000000000 10.000000000<br> 0.500000000 0.000000000 0.000000000 11.000000000<br> 0.500000000 0.100000000 0.000000000 12.000000000<br> 0.500000000 0.200000000 0.000000000 13.000000000<br> 0.500000000 0.300000000 0.000000000 14.000000000<br> 0.500000000 0.400000000 0.000000000 15.000000000<br> 0.500000000 0.500000000 0.000000000 16.000000000<br> 0.400000000 0.400000000 0.000000000 17.000000000<br> 0.300000000 0.300000000 0.000000000 18.000000000<br> 0.200000000 0.200000000 0.000000000 19.000000000<br> 0.100000000 0.100000000 0.000000000 20.000000000<br> 0.000000000 0.000000000 0.000000000 21.000000000<br><br><br>Being all for now, I await a reply<br><br>Yenner<br>PhD Student<br>Central University of Venezuela<br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum<br></blockquote></div><br><div>
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