[Wien] open core
s_jalali_a at yahoo.com
Sat Oct 12 12:31:23 CEST 2013
> 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.
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:
> 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,
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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