[Wien] Minimization without mixing (MSRIa)

Lyudmila Dobysheva lyuka17 at mail.ru
Mon Aug 4 09:54:35 CEST 2014

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
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
Tel.:7(3412) 218988(office), 722529(Fax)
E-mail: lyu at ftiudm.ru, lyuka17 at mail.ru (office)
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