[Wien] question Rmt Kmax

[tran at theochem.tuwien.ac.at]

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.ghragoozloo at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at 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
>
>