[Wien] problem with in1new in spin polarized calculations

[Ilya Elfimov]

This is true if case.in1 is updated on each iteration.
However, if updates are less frequent then
spin down file from last update will be used during
iterations in between updates.
The same thing happens if one decide to continue calculation
without in1new option.
Ilya

On 28-Sep-06, at 11:28 PM, Peter Blaha wrote:

> I don't quite see the problem.
> write_in1_lapw -up produces a proper in1 file and this will be used in
> the lapw1 -up calculation.
> Then comes
> write_in1_lapw -dn; which does not have f electrons in, but this will
> only be used for lapw1 -dn
>
> So one never uses energies from spin-dn for spin up !
>
> Of course I agree, one could think of having in1up and in1dn  
> inputfiles
> for the spin-polarized case.
>
> Ilya Elfimov schrieb:
>> I think, there is a problem with -in1new option in some materials  
>> with
>> half filled d of f orbitals. Take EuO, for example.
>> Eu^2 has seven 4f electrons which are all spin parallel (S=7/2  
>> high spin
>> state).
>> Now, if all f-electrons are spin up then write_in1_lapw -up will  
>> produce
>> case.in1new which has f orbitals in it. However, write_in1_lapw - 
>> dn will
>> drop 4f's simply because their partial charges are almost zero. The
>> final case.in1 is, of course, spin down one.
>> I would think that this is easy to fix by looking at the total  
>> charge in
>> some orbital rather than spin up and spin down separately. I am
>> wondering if this is on the list for the next version.
>> Related question: is there any strong reason to keep case.in1 spin
>> independent?
>> It seems a bit strange to use energies obtained from spin down for  
>> spin
>> up too.
>> In case if someone is interested, here is case.struct for EuO.
>>
>> Thanks,
>> Ilya
>>
>>
>>
>>
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>
>                                        P.Blaha
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