<div dir="ltr"><div>Just to clarify that it took normally around 80 iterations with MSR1a and not with single point total energy calculation with MSR1. It converges normally if I use experimental structure or structures generated by Optimizer with option 1, 3 and 4. In all these calculations I used MSR1a for relaxation of internal parameters. <br></div>Problem arises when I use the optimized lattice parameters and vol and try to relax experimental internal parameters. <br></div><div class="gmail_extra"><br><div class="gmail_quote">On 16 December 2014 at 14:08, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">It is hard to say exactly without repeating the calculation why it is a little slow. If it takes 80 cycles for a point calculation with MSR1, 300 in MSR1a is not a lot.</p>
<p dir="ltr">Often TEMPS converges better than TETRA as it broadens the electronic phase changes to second order so the problem is more analytic. I normally use 0.0018 room temperature).</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
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Albert Szent-Gyorgi</p>
<div style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><span class="">
<div dir="ltr">
<div>
<div>Thanks for your response. Even if I do a simple scf calculation with MSR1, the charge does not converge with -cc 0.001 for about 200 iterations. Anyway I lower the -cc tolerance and give it a try.<br>
</div>
Meanwhile any other idea/suggestion/comment or problem that has been spotted......
<br>
</div>
Some of my input files are attached, if they could help.<br>
</div>
</span><div class="gmail_extra"><br>
<div class="gmail_quote"><span class="">On 16 December 2014 at 12:35, Lyudmila Dobysheva <span dir="ltr">
<<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>></span> wrote:
</span><div><div class="h5"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<span>On 16.12.2014 08:56, Shafqat Hussain Shah wrote:<br>
</span>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<span>the atomic positions of the system using MSR1a, it is, unexpectedly,<br>
very slow (around 300 iterations) in charge convergence.<br>
</span><span>runsp_lapw -p -i 999 -ec 0.0001 -cc 0.001 -fc 0.50<br>
</span><span>all<br>
the calculations with experimental parameters and Optimizer generated<br>
structures for option 1, 3 and 4 converge nicely (around 80 iterations<br>
with the above mentioned command).<br>
</span></blockquote>
<br>
As far as I remember a standard procedure for MSR1a should start from a partly converged solution, that is, first, without MSR1a:<br>
run_lapw -p -cc 0.1 -ec 0.25 -fc 20 -i 60<br>
save (to clean the directory)<br>
then change the case.inm to MSR1a<br>
and run_lapw with good criteria for convergence -cc 0.0015<br>
<br>
I see that in the first iteration you have<br>
:DIS= ( 1.5480230 for atom 3 spin 2) 2.9889210<br>
that is rather large. The calculated forces are not correct yet, your system goes far from reality. Maybe for experimental lattice you had started from a converged solution, so forces had been correct in the first iteration already, and finding the equilibrium
was short.<br>
<br>
Best regards<br>
Lyudmila Dobysheva<br>
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