<div dir="ltr">Hello Bhumika,<div><br></div><div>     This cholesky issue can happen when the input geometry is problematic. I believe in your case you have some atoms overlapping in the periodic images. You can double check this with a GUI/visualizer if needed, or use the materialscloud resource to generate input directly from your geometry file. Hope this helps.</div><div><br></div><div>Regards, </div><div>Robert Stanton</div><div>Graduate Student</div><div>Clarkson University<br></div></div><br><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">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_-2700336022622547561snvTrackImg" src="https://sgnldrp.live/track/1613408874120.png?eId=409730862" width="1" height="1" alt=""></div>
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