[Wien] Slow convergence of charge

[Shafqat Hussain Shah]

Ok.
Perhaps I was wrong in understanding that MSR1a could be started without
first using MSR1.
Now I have started a scf calculation with MSR1 and low charge tolerance. If
it converges then I will restart it with MSR1a.
Cheers,

On 16 December 2014 at 15:05, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:
>
> On 16.12.2014 13:51, Shafqat Hussain Shah wrote:
>
>> In my case when I am using
>> MSR1a from the start I have following first and last twenty iterations
>>
>
> And again: why you are using MSR1a from the start? This is wrong. Your
> atoms are moved in the first iterations to an absolutely wrong positions,
> and then very slow return to correct ones.
>
>
> Best regards
>   Lyudmila Dobysheva
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-- 
Dr. Shafqat Hussain Shah
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