<div dir="ltr"><div><div><div><div><div><div><div><div><div><div>Just want to update the status of my calculation.<br></div>I followed the suggestion that I should first use MSR1 and converge it with low tolerances before starting with MSR1a for the optimization of internal parameters. So I ran as <br></div>a> runsp_lapw -p -i 999 -ec 0.0001 -cc 0.05 -NI ===>>>(converged after 27 iterations)<br></div>b> Changed MSR1 to MSR1a in case.inm and ran as<br></div> runsp_lapw -p -i 999 -ec 0.0001 -cc 0.001 -fc 0.5 -NI ====> (No signs of convergence whatsoever even after 281 more iterations. Charge convergence at best is less then 0.01 and fluctuating.)<br></div>Therefore, it seems that given suggestion does no work and my problem still persists.<br><br></div>I am going to try Prof Marks suggestion of changing TETRA to TEMPS with 0.0018.<br></div>I am worried that I do not have a clue of the problem. In my opinion it should work without any problem as it worked for structures generated by the OPTIMIZER. <br>Any suggestion/ideas are warmly welcomed. I understand it is hard to comment without complete input/output files, but their sizes are larger than permitted sizes for the mailing list. Please let me know about any information that you need I would be happy to provide it.<br></div>Best,<br></div>Thanks in advance.<br></div>Dr. Shafqat<br><div><div><div><div><div><div><div><br><br></div></div></div></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 16 December 2014 at 15:24, Shafqat Hussain Shah <span dir="ltr"><<a href="mailto:shafqatshah@gmail.com" target="_blank">shafqatshah@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Ok. <br></div>Perhaps I was wrong in understanding that MSR1a could be started without first using MSR1.<br></div>Now I have started a scf calculation with MSR1 and low charge tolerance. If it converges then I will restart it with MSR1a.<br></div>Cheers, <br></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On 16 December 2014 at 15:05, Lyudmila Dobysheva <span dir="ltr"><<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>></span> wrote:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>On 16.12.2014 13:51, Shafqat Hussain Shah wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
In my case when I am using<br>
MSR1a from the start I have following first and last twenty iterations<br>
</blockquote>
<br></span>
And again: why you are using MSR1a from the start? This is wrong. Your atoms are moved in the first iterations to an absolutely wrong positions, and then very slow return to correct ones.<div><div><br>
<br>
Best regards<br>
Lyudmila Dobysheva<br>
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</div></div></blockquote></div><br clear="all"><br></div></div><span class="">-- <br><div>Dr. Shafqat Hussain Shah<br></div>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature">Dr. Shafqat Hussain Shah<br></div>
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