Re: [Wien] Constrained DFT

[karima Physique]

 Thank you very much for all these answers

2018-03-03 16:37 GMT+01:00 Gavin Abo :

> I only know the reason given in Constraint_U.pdf:
>
> "The original Anisimov and Gunnarsson[2] force everything but the impurity
> d states to be non-spinpolarized. This is not really necessary and
> would make our calculations more complicated. We therefore run the
> calculation spinpolarized, but start with only
> the impurity in a spinpolarized states. This also improves convergence."
> It also may be because case.inst contains just the initial spin
> configuration, such that it is not the final spin configuration that comes
> out of the scf:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html
>
> On 3/3/2018 6:00 AM, karima Physique wrote:
>
> Thank you very much Prof. Gavin Abo
> I have another question about this query
> case.inst file also contains the occupations with their spins, if we
> remove electrons from the valence layer, their occupations remain unchanged
> in case.inst file.
> I ask you to explain to me why we do not modify the file case.inst?
>
> Thank you in advance
>
>
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>
>
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Re: [Wien] Constrained DFT

[Gavin Abo]

I only know the reason given in Constraint_U.pdf:

"The original Anisimov and Gunnarsson[2] force everything but the 
impurity d states to be non-spinpolarized. This is not really necessary and
would make our calculations more complicated. We therefore run the 
calculation spinpolarized, but start with only

the impurity in a spinpolarized states. This also improves convergence."

It also may be because case.inst contains just the initial spin 
configuration, such that it is not the final spin configuration that 
comes out of the scf:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html

On 3/3/2018 6:00 AM, karima Physique wrote:

Thank you very much Prof. Gavin Abo
I have another question about this query
case.inst file also contains the occupations with their spins, if we 
remove electrons from the valence layer, their occupations remain 
unchanged in case.inst file.

I ask you to explain to me why we do not modify the file case.inst?

Thank you in advance
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Re: [Wien] Constrained DFT

[karima Physique]

 Thank you very much Prof. Gavin Abo
I have another question about this query
case.inst file also contains the occupations with their spins, if we remove
electrons from the valence layer, their occupations remain unchanged in
case.inst file.
I ask you to explain to me why we do not modify the file case.inst?

Thank you in advance

2018-03-03 4:03 GMT+01:00 Gavin Abo :

> Sorry about the typo, below it should be 3 dn for NiO.incdn_+.5-1.
> On 3/2/2018 7:54 PM, Gavin Abo wrote:
>
> I think you mean case.in2 instead of case.inst.
>
> Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to case.incup and
> case.incdn to get NiO.incup_+.50 and NiO.incdn_+.50.  You need to remove
> 8.5 d valence electrons by reducing the total number of electrons from 176
> to 167.5 [= 176 - 8.5] in case.in2 to get NiO.in2_+.50.
>
> Similarly for 4.5 up + 3 dn in NiO.incup/incdn_+.5-1 and 168.5 in
> NiO.in2_+.5-1 as described in [1] when doing the NiO calculation [2,3].
>
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>
> [2] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-
> calculate-u-parameter-in-nickel.html
>
> [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14460.html
> On 3/2/2018 6:35 PM, karima Physique wrote:
>
> Dear Prof. P. Blaha and Wien2k users:
>
> When using the method described by Georg K. H. Madsen and Pavel Novak for
> the calculation of Ueff, should we add the electrons of d-orbital in
> case.inst file that we removed from the case.incup/dn file or we only
> modify  case.incup/dn  .?.
>
>
>
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