Calculation of Wannier centers and spreads
Marcella Iannuzzi
marci... at gmail.com
Fri Jul 17 18:10:05 UTC 2015
Dear Yannis,
The molecular dipoles are a good quantity to check.
ciao
Marcella
On Friday, July 17, 2015 at 1:37:19 PM UTC+2, iskarmou wrote:
>
> Dear Marcella,
>
> thanks for your reply.
> I tried the Jacobi algorithm as well and I have
> seen that in general less iterations were required (with the
> same tight convergence).
> However the convergence parameter, as you say, is too tight.
> The reason I used this value is not really based upon strong scientific
> arguments, it's because I have seen several people using tight criteria.
> Regarding the effect of convergence parameters on the results, which thing
> do you think that it would
> be the most appropriate to check?
> Should I calculate eg the dipoles from the Wannier ions_center trajectory
> file using different convergence criteria?
> Or the spreads as well?
> Is there another way to check this effect?
> And do you know if there is any "optimum" value for the convergence
> parameter for these kind of systems?
>
> Best regards
>
> Yannis
>
> On Wednesday, July 15, 2015 at 9:53:48 AM UTC+1, Marcella Iannuzzi wrote:
>>
>>
>> Dear Yannis,
>>
>> Probably the localisation algorithm requires many iterations to converge.
>> Are you sure that you need such a tight convergence for EPS_LOCALIZATION?
>> Did you check whether a less tight value really affects the results?
>> You can try to replace CRAZY with JACOBI, maybe it converges faster.
>>
>> regards
>> Marcella
>>
>> On Saturday, July 11, 2015 at 1:06:49 PM UTC+2, iskarmou wrote:
>>>
>>> Dear all,
>>>
>>> I am simulating a mixture of H2O-CO2 and after
>>> an equilibration period of 4 ps I am performing
>>> a productive run to calculate the system properties.
>>> Among these properties, I want to calculate
>>> Wannier centers and spreads.
>>> I am using the following method (I attach the corresponding part of the
>>> input file):
>>>
>>> &LOCALIZE
>>>
>>> METHOD CRAZY
>>> EPS_LOCALIZATION 1.0E-8
>>>
>>> &PRINT
>>> &WANNIER_CENTERS
>>> &EACH
>>> MD 1
>>> &END EACH
>>> IONS+CENTERS T
>>> FORMAT XMOL
>>> FILENAME ./ions+centers.xyz
>>> COMMON_ITERATION_LEVELS 3
>>> &END WANNIER_CENTERS
>>>
>>> &WANNIER_SPREADS
>>> &EACH
>>> MD 1
>>> &END EACH
>>> FILENAME ./wannier-spreads
>>> COMMON_ITERATION_LEVELS 3
>>> &END WANNIER_SPREADS
>>>
>>> &END PRINT
>>> &END LOCALIZE
>>>
>>> However, the run is significantly slower in comparison with the
>>> previous runs, when I was not calculating Wannier centers and spreads.
>>> Is there any way, from a methodology and technical point (eg parameter
>>> choice) of view, to speed up my calculation
>>> without losing the accuracy in the estimation of the Wannier centers?
>>>
>>> Thanks in advance
>>>
>>> Yannis Skarmoutsos
>>>
>>
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