I have used the unmodified version of Beck-Johnson and It gives me a little
value for the gap 0.047 eV. and I also used the other parametrizations and
they give a similar value as the original version of mBJ.
I want to know how to reproduce a little value of 0.1 eV.
Best regards
--
Mr:
Hi Polack
According to the reply of Prof Tran ( check this link
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2016-March/024447.html ) ,
we can modify the c parameter until we get the experimental value of gap.
I used the default parameters and it gives wrong value .
This value of gap I
You shouldn't modify case.in0abp unless you really know what you're
doing. Default parametrization usually works very well, and if you want
to change it, try the options that are given to you during second
init_mbj_lapw.
A difference that big means that there is probably something wrong
Thank you Mr Polak for your answer
Yes, you are about the userguide as a unique reference.
I have followed the procedure of the first reference and I got results.
Another question:
I have got a gap value of 1.3 ev for my compound which is bigger than
the experimental
value (0.1 ev) with the
Dear A. Reggad,
I think it doesn't really matter when you save, you may not save at all
if you don't want to, it's just good practice so you don't have to redo
everything when you mess something up.
Also, I would advice always reading the Userguide first, follow what you
find there, and you
Dear Prof Tran
In the page 14 of WIEN2k_lecture-notes_2013 , It's mentionned that the
saving of the PBE calculation precedes the first mBJ initialization (
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf)
while in the userguide (
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