[Wien] MSR1a X mini

[Luis Ogando]

   Dear Prof. Marks and Prof. Blaha,

   Thank you very much for your comments.
   All the best,
              Luis

2016-01-28 12:54 GMT-02:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> For sure there can be examples where the old min_lapw is faster, but
> experience is that usually run -min is faster than min_lapw.
>
> I have a different opinion about constraining positions. I'm using this
> very frequently and have no problems with it.
> But: don't be surprised if on these constrained atoms at the end some
> forces appear !
>
>
> On 01/28/2016 02:32 PM, Luis Ogando wrote:
>
>> Dear Wien2k community (and specially Prof. Marks),
>>
>>     Is there any situation where the "old" "mini" may present a better
>> performance than "MSR1a" or this is an almost impossible situation ?
>>     I am working with III-V semiconductors and their heterostructures.
>> Sometimes I am trying to optimize the heterostructure fixing the atomic
>> positions in the "thick" layer using the correspondent optimized bulk
>> values. If I remember correctly, Prof. Marks has criticized this
>> procedure. Would this significantly affect the heterostructure
>> optimization ?
>>     All the best,
>>                  Luis
>>
>>
>>
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>>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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