[Wien] problem with in1new in spin polarized calculations

[Peter Blaha]

I agree. It should not be a problem during scf (-in1orig -in1new X), but 
it is of course a problem when you later run x lapw1 -up (bandstructure, 
finer k-mesh,....).

The only solution I can think of is using case.in1up and in1dn for 
spin-polarized calculations. I'll consider to make this change.

Ilya Elfimov schrieb:
> 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
>> ---------------------------------------------------------------------- 
>> ----
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>> Email: blaha at theochem.tuwien.ac.at    WWW:
>> http://info.tuwien.ac.at/theochem/
>> ---------------------------------------------------------------------- 
>> ----
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> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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