Hi,
Looking at the total energy is maybe not the most appropriate way
when optimizing R_{MT}*K_{max}, etc. It is better to monitor
the value of the properties (lattice constant, magnetic moment, ...)
that you will show in your paper. RmtKmax=10 is in 99% of the cases
large enough.
FT
On Wednesday 2018-02-14 15:35, hadi ghragoozloo wrote:
Date: Wed, 14 Feb 2018 15:35:30
From: hadi ghragoozloo <hadi.ghragooz...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] question Rmt Kmax
Dear All,
I have optimized the number of k-points, R_{MT}*K_{max} and G_{max} for Gd
compound using the latest vesrion of the WIEN2k code (17.1).
The values of these parameters are optimized to be 6000, 13 and 12,
respectively, as shown at the end of this e-mail.
But, we know for the most compounds the 7 or 8 is used for the R_{MT}*K_{max}.
As you see, our optimized value, 12 is much larger than 7.
Please, notice that we have first optimized the k-points using the default
values of the other parameters and then using our optimized number of k-points,
tried to optimize the other parameters.
We see that most of the people in their papers only report their optimized
number of k-points using the default valuses of RmtKmax (7). But, we see that
the effects of the RmtKmax is larger than the number of k-points in this Gd
case.
Is such a large RmtKmax (12) really necessary for the Gd compound?
Thank you for any reply and comment in this respect.
kpoint : 6000
GMAX:12.0
Rmt*Kmax ENE(GGA) ENE(LDA)
6 -22560.4325 -22545.3363
7 -22560.5294 -22545.4366
8 -22560.5629 -22545.4694
9 -22560.5740 -22545.4806
10 -22560.5772 -22545.4836
11 -22560.5780 -22545.4843
12 -22560.5782 -22545.4845
13 -22560.5782 -22545.4846
14 -22560.5782 -22545.4846
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