[Wien] Minimization without mixing (MSRIa)

[Laurence Marks]

What you sent has errors, maybe typos

Do
save -f -d Hold
setrmt case -a O:1.55,Fe:1.8,Bi:2.3
cp *set* case.struct_new
x clminter
x clminter -up
x clminter -dn
cp *.struct_new case.struct
cp *.clmsum_new case.clmsum
cp *.clmup_new case.clmup
cp *.clmdn_new case.clmdn
cp *.in1_orig case.in1

I do not recommend using -in1new with MSR1a. Also run a few iterations
5-8?) with MSR1, do a save then switch to MSR1a.
 On Aug 4, 2014 3:56 AM, "Lyudmila Dobysheva" <lyuka17 at mail.ru> wrote:

> On 04.08.2014 06:34, Mian Fayyaz Ahmad wrote:
> > Even i did following steps
> > 1.   setrmt upto 10%
>
> As Prof. Laurence Marks wrote
> >         Reduce by 10%. If MSR1a stops with this message you have to
> >         reduce the RMT until they are small enough.
>
> I'd worry about small Rmt if they are less than 1.1 - 1.5, and you have
> 2.5, 1.89 ...
> Though, from my very little practice with oxides, the distances in your
> struct file look very large. Are you sure in your struct file? Look at
> the output of nn program and compare the distances between atoms and the
> lattice parameters with data from experiments.
>
> Best wishes
>    Lyudmila Dobysheva
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