<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;"><span style="font-size: 10pt;">Dear </span><span style="font-size: 13.3333px;">Abiodun Odusanya,</span><div style="font-size: 13.3333px;"><span style="font-size: 13.3333px;">Many thenks for your response. I </span><span style="font-size: 13.3333px;">reduced alpha_mix(1) and increased nmix_ph.</span></div><div style="font-size: 13.3333px;"><span style="font-size: 13.3333px;">However, It is question for me why changing maxter does not control the maximum number of iterations!</span></div><div style="font-size: 13.3333px;"><br></div><div style="font-size: 13.3333px;"><span style="font-size: 13.3333px;">Asghar</span></div><!--axi-signature_placeholder--><br>On Tue, 06 Tir 1402 01:53 PM, Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it> wrote:<br><blockquote style="margin-left: 10px; padding-left: 10px; border-left: 1px solid #ccc;"><div style="font-family: " source="" sans="" pro",="" sans-serif;="" font-size:="" 10pt;"="">Dear Mehran<br>First of all please don't use outdated versions of the code (6.3 is <br>quite old, now). Even if your problem depends on some bug, nobody is <br>interested in finding and correcting it if it is not reproduced using <br>the current version (that is 7.2).<br><br>This said, there is no code error but some system error, possibly <br>related to memory allocation even if the estimate of memory usage for <br>your job is quite small.<br><br> Estimated max dynamical RAM per process > 29.11 MB<br><br> Estimated total dynamical RAM > 1.14 GB<br><br>However, I notice that you are using extremely low cutoffs<br><br> ecutwfc = 10.0<br> ecutrho = 40.0<br><br>not suitable at all for production runs and (maybe, or maybe not) at <br>the origin of some kind of instability.<br>HTH<br>Giuseppe<br><br>Quoting Mehran Bahramyan <a href="mailto:<mehran.bahramyan@i-form.ie>" target="_blank"><mehran.bahramyan@i-form.ie></a>:<br><br>> Greetings Users,<br>><br>> I trust this message finds you in good health. As a novice in the field, I<br>> am seeking assistance with running 'scf' calculations for high entropy<br>> alloys. Enclosed in this email are the input file, the output file and the<br>> error file for your reference. Unfortunately, the run is prematurely<br>> terminated after nine iterations and fails to reach convergence. I would<br>> greatly appreciate any guidance or support in resolving this matter.<br>> Kind regards,<br>> Mehran<br>><br>> --<br>><br>> ****<br>> **<br>><br>> ******<br>> **<br>> **<br>> **<br>> I-Form is funded under the Science Foundation<br>> Ireland Research Centres Programme and is co-funded under the European<br>> Regional Development Fund.****<br>> **<br>> **<br>> **<br>> **<br>> **<br><br><br><br>GIUSEPPE MATTIOLI<br>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>Via Salaria Km 29,300 - C.P. 10<br>I-00015 - Monterotondo Scalo (RM)<br>Mob (*preferred*) +39 373 7305625<br>Tel + 39 06 90672342 - Fax +39 06 90672316<br>E-mail: <a href="mailto:<giuseppe.mattioli@ism.cnr.it>" target="_blank"><giuseppe.mattioli@ism.cnr.it></a><br><br>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="" data-saferedirecturl="redir.hsp?url=%68%74%74%70%3A%2F%2F%77%77%77%2E%6D%61%78%2D%63%65%6E%74%72%65%2E%65%75" target="_blank">http://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" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%75%73%65%72%73" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br></div></blockquote></body></html>