[Wien] force optimization with MSR1a

[Laurence Marks]

In 99.9% of cases this indicates something wrong with your model, e.g. bad
RMT, RKMAX or other. Without more information that is all anyone can say.
On Aug 28, 2014 9:46 AM, "shamik chakrabarti" <shamikphy at gmail.com> wrote:

>
> Dear wien2k users,
>
>                         We are doing force minimization of a spinel
> compound using MSR1a. After even 80 iterations, force on some atoms are 200
> mRy/a.u. while on some atoms it is ~ 7 mRy/a.u. We are using a mixing grid
> of default 0.2 in case.inm.
>
>  My query is that should we change this grid to say at 0.5 for speeding
> up the process or will that change eventually sets some undesirable
> oscillations in the calculation?....or should we just wait with all default
> values as long as the force will not come below 5 mRy/a.u.?....or is their
> any prescription for optimizing the process to get correct output in real
> time scale?
>
>  Thanks in advance,
>
>  with regards,
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
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