[Wien] open core

[Peter Blaha]

Still not very informative.

qtl-error:  which atom (here of course Yb), which l ??

If it is l=3, then you have to modify the l=3 parameter. Try to set it to -2 Ry
or alternatively, to +2Ry.



Am 12.10.2013 12:31, schrieb Saeid Jalali:
> Hi Peter,
>> Messages like:  "it fails" do not tell us anything and you will not get any  hint.
> Maybe in my mind, I had imagined that since in the cited link the case, Yb, and all of the steps were clerkly discussed, my further explanation was extra and not necessary.
> As far as I remember, the open core calculations for the Yb sample, as discussed in the link, worked fine (with no need to do special things) with the old version of the
> code, i.e., WIEN97.
> However, now I believe that you are absolutely right, and I had to explain the problem.
> It fails due to the QTL-B problem. But, this is a problem that we ourselves cause it to occur. One of the steps, as a trick, for performing the open core calculations is to
> change the energy parameter of the f-electrons in case.in1 file to something like -1.0 Ry to avoid to be found the 4f-states by the lapw1, see the link:
> 3 -1.00 0.000 CONT 1
> So, in the open core we cannot get back (?) and try to cure the the ghost band problem. This is why I asked is it possible at all to do linearization by adding  in1new in
> the open core calculations -- in open core calculations we should not change the above line.
>
> So the problem is how to fix the ghost band problem in open-core calculations, where we are not allowed to change the trick -- the source of the problem originates from the
> method used.
>
> Warmest regards,
> Saeid.
> *
> *
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Saturday, October 12, 2013 11:38 AM
> *Subject:* Re: [Wien] open core
>
> Messages like:  "it fails" do not tell us anything and you will not get any hint.
>
> Am 12.10.2013 00:50, schrieb Saeid Jalali:
>  > It is true that "open core" is an old method, and we can now use other more advanced methods like LDA+U, EECE, and DMFT+U.
>  > But, just as a test, I tried to repeat the example given in the following link within the latest version of the code:
>  > http://www.wien2k.at/reg_user/faq/open_core.html
>  > But, it fails after some iterations. It appears that the new advanced changes made in the code do not allow to perform such an old calculation.
>  > Would someone check whether the above Yb example can be ran by the WIEN2k_13.1 or some modifications in the above link are needed?
>  > Can we add in1new or in1ef flags to the open core calculation? Does linearization make sense with "open core" treatments?
>  >
>  > Best regards,
>  > Saeid.
>  >
>  >
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>  >
>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>
>
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------