<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><div class="gmail_extra"><br><div class="gmail_quote">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:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">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 class="">
the atomic positions of the system using MSR1a, it is, unexpectedly,<br>
very slow (around 300 iterations) in charge convergence.<br></span><span class="">
runsp_lapw -p -i 999 -ec 0.0001 -cc 0.001 -fc 0.50<br></span><span class="">
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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</blockquote></div><br clear="all"><br>-- <br><div class="gmail_signature">Dr. Shafqat Hussain Shah<br></div>
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