<p dir="ltr">What you sent has errors, maybe typos</p>
<p dir="ltr">Do<br>
save -f -d Hold<br>
setrmt case -a O:1.55,Fe:1.8,Bi:2.3<br>
cp *set* case.struct_new<br>
x clminter<br>
x clminter -up<br>
x clminter -dn<br>
cp *.struct_new case.struct<br>
cp *.clmsum_new case.clmsum<br>
cp *.clmup_new case.clmup<br>
cp *.clmdn_new case.clmdn<br>
cp *.in1_orig case.in1</p>
<p dir="ltr">I do not recommend using -in1new with MSR1a. Also run a few iterations 5-8?) with MSR1, do a save then switch to MSR1a.<br>
</p>
<div class="gmail_quote">On Aug 4, 2014 3:56 AM, "Lyudmila Dobysheva" <<a href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
On 04.08.2014 06:34, Mian Fayyaz Ahmad wrote:<br>
> Even i did following steps<br>
> 1. setrmt upto 10%<br>
<br>
As Prof. Laurence Marks wrote<br>
> Reduce by 10%. If MSR1a stops with this message you have to<br>
> reduce the RMT until they are small enough.<br>
<br>
I'd worry about small Rmt if they are less than 1.1 - 1.5, and you have<br>
2.5, 1.89 ...<br>
Though, from my very little practice with oxides, the distances in your<br>
struct file look very large. Are you sure in your struct file? Look at<br>
the output of nn program and compare the distances between atoms and the<br>
lattice parameters with data from experiments.<br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br>
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