<div dir="ltr"><div dir="ltr">On Mon, Feb 15, 2021 at 7:09 PM Robert Stanton <<a href="mailto:stantor@clarkson.edu">stantor@clarkson.edu</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"> This cholesky issue can happen when the input geometry is problematic</div></blockquote><div><br></div><div>unfortunately it may happen even when the input geometry is not problematic (but pseudopotentials are).</div><div><br></div><div>Anyway: in this case the input does not seem to be problematic in the sense that there are too close atoms, but the structure is clearly unphysical.</div><div><br></div><div>Paolo</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <<a href="mailto:longakshi_bhumika@iitgn.ac.in" target="_blank">longakshi_bhumika@iitgn.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear All,<div><br></div><div>I have been trying to do BOMD simulation but it is giving me an error message: Error in routine cdiaghg (1): problems computing cholesky</div><div><br></div><div>Below is the input script and the output message. Can you please help me with this?</div><div><br></div>&control<br> calculation = 'relax'<br> prefix = 'ni'<br> outdir='./outdir'<br> pseudo_dir = '/home/grp/1/pseudo/'<br> etot_conv_thr = 1e-6<br> forc_conv_thr = 1e-5<br>/<br>&system<br> ibrav=2, <br> a=7.01159, b=7.01159, c=10.51739, <br> nat=48, ntyp=1,<br> ecutwfc=75, ecutrho = 476<br> occupations='smearing', smearing='gaussian', degauss=0.01<br> nspin=2<br> starting_magnetization(1)=0.1<br>/<br>&electrons<br> conv_thr=1e-8<br>/<br>&ions<br> ion_dynamics='bfgs' <br>/<br>&cell<br> cell_dofree='ibrav'<br>/<br>ATOMIC_SPECIES<br> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS (alat)<br> Ni 0.000000000 0.000000000 0.000000000<br> Ni 0.000000000 0.000000000 3.505798126<br> Ni 0.000000000 0.000000000 7.011596253<br> Ni 0.000000000 3.505798101 0.000000000<br> Ni 0.000000000 3.505798101 3.505798126<br> Ni 0.000000000 3.505798101 7.011596253<br> Ni 3.505798101 0.000000000 0.000000000<br> Ni 3.505798101 0.000000000 3.505798126<br> Ni 3.505798101 0.000000000 7.011596253<br> Ni 3.505798101 3.505798101 0.000000000<br> Ni 3.505798101 3.505798101 3.505798126<br> Ni 3.505798101 3.505798101 7.011596253<br> Ni 0.000000000 1.752899051 1.752899063<br> Ni 0.000000000 1.752899051 5.258697033<br> Ni 0.000000000 1.752899051 8.764494846<br> Ni 0.000000000 5.258697152 1.752899063<br> Ni 0.000000000 5.258697152 5.258697033<br> Ni 0.000000000 5.258697152 8.764494846<br> Ni 3.505798101 1.752899051 1.752899063<br> Ni 3.505798101 1.752899051 5.258697033<br> Ni 3.505798101 1.752899051 8.764494846<br> Ni 3.505798101 5.258697152 1.752899063<br> Ni 3.505798101 5.258697152 5.258697033<br> Ni 3.505798101 5.258697152 8.764494846<br> Ni 1.752899051 0.000000000 1.752899063<br> Ni 1.752899051 0.000000000 5.258697033<br> Ni 1.752899051 0.000000000 8.764494846<br> Ni 1.752899051 3.505798101 1.752899063<br> Ni 1.752899051 3.505798101 5.258697033<br> Ni 1.752899051 3.505798101 8.764494846<br> Ni 5.258697152 0.000000000 1.752899063<br> Ni 5.258697152 0.000000000 5.258697033<br> Ni 5.258697152 0.000000000 8.764494846<br> Ni 5.258697152 3.505798101 1.752899063<br> Ni 5.258697152 3.505798101 5.258697033<br> Ni 5.258697152 3.505798101 8.764494846<br> Ni 1.752899051 1.752899051 0.000000000<br> Ni 1.752899051 1.752899051 3.505798126<br> Ni 1.752899051 1.752899051 7.011596253<br> Ni 1.752899051 5.258697152 0.000000000<br> Ni 1.752899051 5.258697152 3.505798126<br> Ni 1.752899051 5.258697152 7.011596253<br> Ni 5.258697152 1.752899051 0.000000000<br> Ni 5.258697152 1.752899051 3.505798126<br> Ni 5.258697152 1.752899051 7.011596253<br> Ni 5.258697152 5.258697152 0.000000000<br> Ni 5.258697152 5.258697152 3.505798126<br> Ni 5.258697152 5.258697152 7.011596253<br><br>K_POINTS (automatic)<br><div> 1 1 1 0 0 0 <br></div><div><br></div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (1):<br> problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br></div><div>Thank You.</div><div><br></div><div>Regards,</div><div>Bhumika Longakshi</div><img id="gmail-m_8871116375380113929gmail-m_-2700336022622547561snvTrackImg" src="https://sgnldrp.live/track/1613408874120.png?eId=409730862" alt="" width="1" height="1"></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>