<div dir="ltr">On Mon, Feb 26, 2018 at 10:26 AM, Laurens Siemons <span dir="ltr"><<a href="mailto:laurenssiemons@hotmail.be" target="_blank">laurenssiemons@hotmail.be</a>></span> wrote:<br><div class="gmail_extra"><div class="gmail_quote"><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div id="m_-6934091699252245586m_3402823181519833901divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif" dir="ltr"> Does anybody have a suggestion why it does work on 1 node with 20 cores, but fails when I try to increase my nodes?</div></div></blockquote><div><br></div><div>The final results do not depend upon the number of processors (modulo minor numerical differences, within the convergence threshold) but intermediate results may depend, due to a different starting point and to small numerical differences. This may unfortunately lead some calculations that are "on the brink" to fail. I have no evidence that this is related to a bug or to any other easily solvable problem.<br><br>The "Cholesky" problem signals that the overlap matrix is not positive definite (has a zero or negative eigenvalue). When it happens, it is invariably due either to a badly wrong structure (not the case here) or to USPP/PAW with small negative values of augmentation charges. It is a known problem and there is no simple solution available.<br><br></div><div>Paolo<br></div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div id="m_-6934091699252245586m_3402823181519833901divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif" dir="ltr"><p style="margin-top:0;margin-bottom:0">
</p>
<p style="margin-top:0;margin-bottom:0">Thanks in advance,</p>
<p style="margin-top:0;margin-bottom:0">Laurens Siemons<br>
</p>
<br>
<br>
<div style="color:rgb(20,19,18)">
<hr style="display:inline-block;width:98%">
<div id="m_-6934091699252245586m_3402823181519833901divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Van:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>> namens Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>Verzonden:</b> zondag 25 februari 2018 8:33<br>
<b>Aan:</b> PWSCF Forum<br>
<b>Onderwerp:</b> Re: [Pw_forum] Problems computing cholensky</font>
<div> </div>
</div><div><div class="m_-6934091699252245586h5">
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<div dir="ltr">You can use cell_parameters together with A or celldm(1).<br>
</div>
<div class="m_-6934091699252245586m_3402823181519833901x_gmail_extra"><br>
<div class="m_-6934091699252245586m_3402823181519833901x_gmail_quote">On Sat, Feb 24, 2018 at 8:53 PM, Manu Hegde <span dir="ltr">
<<a id="m_-6934091699252245586m_3402823181519833901LPlnk118496" href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>></span> wrote:<br>
<blockquote class="m_-6934091699252245586m_3402823181519833901x_gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div class="m_-6934091699252245586m_3402823181519833901x_gmail_default" style="font-family:arial,helvetica,sans-serif">Hi,</div>
<div class="m_-6934091699252245586m_3402823181519833901x_gmail_default" style="font-family:arial,helvetica,sans-serif">I do not know much about your system but looking quickly into the crystal structure there is something that might be causing problem. Looks like you have set ibrav=0, in that case you
have to use card cell_parameters. A=xx not required. Also double check ypur system with xcrysden before starting the calculations.</div>
<div class="m_-6934091699252245586m_3402823181519833901x_gmail_default" style="font-family:arial,helvetica,sans-serif">Manu</div>
<div class="m_-6934091699252245586m_3402823181519833901x_gmail_default" style="font-family:arial,helvetica,sans-serif">(SFU)</div>
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<div class="m_-6934091699252245586m_3402823181519833901x_h5">
<div class="m_-6934091699252245586m_3402823181519833901x_gmail_extra"><br>
<div class="m_-6934091699252245586m_3402823181519833901x_gmail_quote">On Fri, Feb 23, 2018 at 10:19 AM, <span dir="ltr"><<a id="m_-6934091699252245586m_3402823181519833901LPlnk71928" href="mailto:elchatz@auth.gr" target="_blank">elchatz@auth.gr</a>></span> wrote:<br>
<blockquote class="m_-6934091699252245586m_3402823181519833901x_gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello Laurens Siemons,<br>
<br>
Although I am not one of the experts, I had the same problem in one of<br>
the scf runs I was doing for a GW calculation. Because of the high<br>
number of bands and ecutwfc that I needed to use and in order to get<br>
any results, I had to run the simulation on 100 cores. The strange<br>
thing for me also was that the first one I tried run, but then nothing<br>
again. After a few weeks of trying I was notified by our cluster<br>
services that I should not use more than 60 cores as the I/O<br>
operations that are done by QE were too high and the disk could not<br>
cope. I gave up GW since then, but if there is a solution to this<br>
problem, I would like to hear it too :S<br>
<br>
<br>
Eleni<br>
<div class="m_-6934091699252245586m_3402823181519833901x_m_-28545858131076478HOEnZb">
<div class="m_-6934091699252245586m_3402823181519833901x_m_-28545858131076478h5"><br>
<br>
Quoting Laurens Siemons <<a id="m_-6934091699252245586m_3402823181519833901LPlnk314836" href="mailto:laurenssiemons@hotmail.be" target="_blank">laurenssiemons@hotmail.be</a>>:<br>
<br>
> Dear all,<br>
><br>
><br>
> I'm a master student chemistry and I'm using QE (v. 6.1) for a relax<br>
> calculation of a rutile 101 slab with a vacuum above it.<br>
><br>
> I'm getting the famous error:<br>
><br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
> Error in routine cdiaghg (161):<br>
> problems computing cholesky<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
><br>
> I've read almost every related topic on the forum that I could find<br>
> and I tried a lot already to overcome this, like:<br>
> - changing values for ecutwfc and ecutrho<br>
> - changing mixing_beta<br>
> - changing functionals<br>
> - Tried to run the calcualtion with other input files (anatase 101, 001...)<br>
> - Changed diagonalization to 'cg' (In this case it calculates some<br>
> itterations but then crashes with the error: 'Error in routine<br>
> c_bands (1): >> too many bands are not converged')<br>
><br>
> Nothing seems to help and I'm out of options... I even tried to run<br>
> a calculation of my predecessor (that has succeeded in the past) but<br>
> this also failed (he used an older version of QE though...).<br>
><br>
> I'm postig my input file at the end here and I really hope somebody<br>
> can help me.<br>
><br>
> Kind Regards,<br>
> Laurens Siemons<br>
><br>
> &CONTROL<br>
> calculation = 'relax'<br>
> restart_mode = "from_scratch",<br>
> prefix = "testen",<br>
> pseudo_dir =<br>
> '/data/antwerpen/204/vsc20442/<wbr>pseudo/pslibrary.1.0.0/wc/PSEU<wbr>DOPOTENTIALS'<br>
> outdir = '/data/antwerpen/204/vsc20442'<br>
> nstep = 100<br>
> /<br>
> &SYSTEM<br>
> ibrav = 0<br>
> A = 4.59631<br>
> nat = 36<br>
> ntyp = 2<br>
> ecutwfc = 60<br>
> ecutrho = 600<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 300<br>
> mixing_beta = 0.10<br>
> conv_thr = 1.0d-8<br>
> mixing_mode = 'local-TF'<br>
> diago_thr_init = 1e-4<br>
> /<br>
> &IONS<br>
> ion_dynamics = 'bfgs'<br>
> ion_positions = 'default'<br>
> /<br>
> CELL_PARAMETERS {alat}<br>
> 1.000000000000000 0.000000000000000 0.640859733133753<br>
> 0.000000000000000 2.000000000000000 0.000000000000000<br>
> 0.000000000000000 0.000000000000000 3.845158398802518<br>
> ATOMIC_SPECIES<br>
> O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF<br>
> Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS {crystal}<br>
> Ti -0.000000000000000 -0.000000000000000 0.075000000000000 0 0 0<br>
> Ti -0.000000000000000 -0.000000000000000 0.408333333333333<br>
> Ti -0.000000000000000 0.500000000000000 0.241666666666667<br>
> Ti -0.000000000000000 -0.000000000000000 0.241666666666667<br>
> Ti -0.000000000000000 0.500000000000000 0.075000000000000 0 0 0<br>
> Ti -0.000000000000000 0.500000000000000 0.408333333333333<br>
> Ti 0.500000000000000 0.250000000000000 0.075000000000000 0 0 0<br>
> Ti 0.500000000000000 0.250000000000000 0.408333333333333<br>
> Ti 0.500000000000000 0.750000000000000 0.241666666666667<br>
> Ti 0.500000000000000 0.250000000000000 0.241666666666667<br>
> Ti 0.500000000000000 0.750000000000000 0.075000000000000 0 0 0<br>
> Ti 0.500000000000000 0.750000000000000 0.408333333333333<br>
> O 0.304303000000000 0.152151500000000 0.024282833333333 0 0 0<br>
> O 0.304303000000000 0.152151500000000 0.357616166666667<br>
> O 0.304303000000000 0.652151500000000 0.190949500000000<br>
> O 0.304303000000000 0.152151500000000 0.190949500000000<br>
> O 0.304303000000000 0.652151500000000 0.024282833333333 0 0 0<br>
> O 0.304303000000000 0.652151500000000 0.357616166666667<br>
> O 0.695697000000000 0.347848500000000 0.459050500000000<br>
> O 0.695697000000000 0.347848500000000 0.292383833333333<br>
> O 0.695697000000000 0.847848500000000 0.125717166666667 0 0 0<br>
> O 0.695697000000000 0.347848500000000 0.125717166666667 0 0 0<br>
> O 0.695697000000000 0.847848500000000 0.459050500000000<br>
> O 0.695697000000000 0.847848500000000 0.292383833333333<br>
> O 0.804303000000000 0.097848500000000 0.024282833333333 0 0 0<br>
> O 0.804303000000000 0.097848500000000 0.357616166666667<br>
> O 0.804303000000000 0.597848500000000 0.190949500000000<br>
> O 0.804303000000000 0.097848500000000 0.190949500000000<br>
> O 0.804303000000000 0.597848500000000 0.024282833333333 0 0 0<br>
> O 0.804303000000000 0.597848500000000 0.357616166666667<br>
> O 0.195697000000000 0.402151500000000 0.125717166666667 0 0 0<br>
> O 0.195697000000000 0.402151500000000 0.459050500000000<br>
> O 0.195697000000000 0.902151500000000 0.292383833333333<br>
> O 0.195697000000000 0.402151500000000 0.292383833333333<br>
> O 0.195697000000000 0.902151500000000 0.125717166666667 0 0 0<br>
> O 0.195697000000000 0.902151500000000 0.459050500000000<br>
> K_POINTS {automatic}<br>
> 4 4 6 1 1 1<br>
<br>
<br>
<br>
</div>
</div>
<span class="m_-6934091699252245586m_3402823181519833901x_m_-28545858131076478HOEnZb"><font color="#888888">--<br>
Dr. Eleni Chatzikyriakou<br>
Computational Physics lab<br>
Aristotle University of Thessaloniki<br>
<a id="m_-6934091699252245586m_3402823181519833901LPlnk566366" href="mailto:elchatz@auth.gr" target="_blank">elchatz@auth.gr</a> - tel:<a id="m_-6934091699252245586m_3402823181519833901LPlnk183008" href="tel:%2B30%202310%20998109" value="+302310998109" target="_blank">+30 2310 998109</a><br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
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