[Wien] The new method of optimizing the internal parameter

[karima Physique]

Thank you very much

Le lun. 15 oct. 2018 à 17:04, Laurence Marks <L-marks at northwestern.edu> a
écrit :

> The only difference is that with -min the run** code will switch from MSR1
> to MSR1a, minimize, then switch back to MSR1 when the forces are small and
> fully converge the density. Depending on what (old ?) version of run** you
> are using it may not do this switching for you.
>
> The later run** also has a way to automatically reduce RMT if touching
> spheres are encountered, although I have never used these myself.
>
> On Mon, Oct 15, 2018 at 9:46 AM karima Physique <physique.karima at gmail.com>
> wrote:
>
>> Dear Prof. Laurence Marks
>> Thank you very much for your answer
>> *For the case of my calculations, I want to optimize the internal
>> parameters of an atom of a **chalcopyrite**, **usually I used MSR1a
>> without -min (old WIEN2k versions) :*
>> *runsp -fc 1*
>> *save xxx*
>> *i change MSR1 to MSR1a *
>> *runsp -fc 0.5 -ec 0.00001 -cc 0.001 *
>> *is this method better than -min option? or it's the opposite*
>>
>>
>>
>> Le lun. 15 oct. 2018 à 16:31, Laurence Marks <L-marks at northwestern.edu>
>> a écrit :
>>
>>> There is in my opinion no "right" method. The question is what are you
>>> trying to do?
>>>
>>> Case 1: A structure with fixed positions or a problem where you "don't
>>> care" about minor forces, e.g. calculating a simple bulk structure. Then
>>> just "runsp -cc 0.0001 -ec 0.0001" is fine. (I prefer to use -cc as well as
>>> the default -ec).
>>>
>>> Case 2: A simple structure where there might be minor forces that you do
>>> care about. Then something like "runsp -cc 0.0001 -ec 0.0001 -fc 1" first
>>> and check the forces. Iff they are too large for you, then "save -f -d
>>> PreMin ; runsp -cc 0.001 -ec 0.0001 -min" or similar.
>>>
>>> Case 3: A more complex structure where you know the positions are not
>>> quite right. I suggest using something like
>>> runsp -cc 0.01 -ec 0.1 -fc 4
>>> save -f -d PreMin
>>> runsp -cc 0.001 -ec 0.0001 -fc 1 -min
>>>
>>> This avoids converging too much at first when you know the result won't
>>> be right until the internal minimization has been done. In addition, MSR1a
>>> often works better when started from a partial minimization where the
>>> density and pseudo-charges are somewhat converged. For a large problem add
>>> "-noHinv", I have had problems with -min and -it in the past.
>>>
>>> On Mon, Oct 15, 2018 at 9:03 AM karima Physique <
>>> physique.karima at gmail.com> wrote:
>>>
>>>> Dear Wien2k user;
>>>>
>>>> According to user guide, after a SCF cycle with runsp -fc 1 we continue
>>>> with  run runsp -min
>>>> I want to know which of these two methods is the correct one:
>>>> 1)
>>>> runsp -fc 1
>>>> runsp -min
>>>> runsp -min -fc 0.5 -ec 0.0001 -cc 0.001
>>>>
>>>> or
>>>> 2)
>>>> runsp -fc 1
>>>> runsp -min -fc 0.5 -ec 0.0001 -cc 0.001
>>>>
>>>
>>>
>>> --
>>> Professor Laurence Marks
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Gyorgi
>>> www.numis.northwestern.edu ; Corrosion in 4D:
>>> MURI4D.numis.northwestern.edu
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>>>
>>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
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