Comments below.
Dear Wien experts,
When I calculated charge densities of cubic TiC using lapw5 in WIEN2k
13.1, I found the valence charge density is bigger than the total
charge density.
During the calculation, I constructed the case.in5 file first and then
did ‘x lapw5’. I used ‘VAL’ in
Dear Wien experts,
When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 13.1, I
found the valence charge density is bigger than the total charge density.
During the calculation, I constructed the case.in5 file first and then did 'x
lapw5'. I used 'VAL' in case.in5 for valence
Sir,
I calculated bandstructure bu using less number of k point with hf
potentials. to calculate other properties I created a new k-mesh by the
procedure given in user guide (page No-55), Then run the following command
and get error in "hf error" file: *Error in Parallel HF*
run_lapw -hf
Dear Anup,
Getting DFT to come close is going to be a challenge. You may find DOI:
10.1103/PhysRevMaterials.2.025001 useful. Some general comments:
1) In my experience +U is too harsh for 4f electrons. In your case 6eV is
not that far below E_F and may well be in the same energy range as states
Dear Prof. Laurence,
Thank you for your question. I have performed some magnetic measurements on
the sample for which I am doing DFT calculations, which suggests Sm to be
in Sm+3 state. At the same time I have performed ARPES measurements on the
single crystalline material, and from the ARPES
Dear Prof, Blaha,
Actually, I had rectified the above mistake just after posting the question
and performed the calculations using
3 -1.00 0. CONT 1
but I got the same error. I have not increased the value from -1 but will
try to do so as per your suggestions.
Sincerely,
Anup Pradhan
I will ask why you consider it critical to put 4f electrons in the core.
While there are some cases when they are isolated, there are others when
this is not the case. By forcing them into the core you are deciding what
the results should be which is very, very bad science.
On Sun, Oct 20, 2019
Your problem is in case.in1
In case.in1, I changed the value for
Sm 4f states from
3 0.30 0.0010 CONT 1
to
3 -1.00 0.0010 CONT 1,
so that the Sm 4f states will not be found by lapw1.
Did you look into case.scf1 (and case.scf2) ?
I very much doubt that with this line you will
Dear Xavier,
Thank you for the suggestion. I have actually performed GGA+U calculations
using various values of U. But even with U = 6eV, Sm 4f states lies at an
energy of -0.6 eV which shifts a bit to -0.7 eV when I increase the U to 10
eV. There are some papers in the literature where people
Dear Anup,
The method you want to use is an "old" one which is now not anymore
used, except if you really have no other choice.
It is preferred to use an Hubbard (or an on-site hybrid) correction
which will allow to correct the DFT error concerning the treatment of
the 4f states of Sm.
I
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