[Pw_forum] Iron & Starting Magnetization

[Ben Palmer]

Hi Paolo,

How much extra work would be required?  Would a new gga pseudopotential 
be needed or could it be done with the existing ones?  If it's too much 
work I will probably keep to the pz as it's working :)

Thanks

Ben Palmer
Student at University of Birmingham, UK


> On Jan 5, 2013, at 22:29 , Ben Palmer wrote:
>
>>        Message from routine stres:
>>        noncollinear stress + GGA not implemented
>>
>> I just wondered, are there any extra settings needed for the GGA
>> pseudopotentials to work?
> more than extra setting, you need extra work to implement the
> calculation of the stress for noncollinear magnetism  with GGA
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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