Hi Rakesh,
The default for for rism1d is to output a restart file (see the ksave keyword in the manual). If a restart file is present when rism1d is run, it is automatically used. You can use this to restart from a previously converged solution with the same species but different parameters. Really, only the number of sites and the number of grid points needs to be the same.
Hope this helps,
Tyler
> On Jun 27, 2018, at 11:02 PM, Rakesh Srivastava <allahabad.21.gmail.com> wrote:
>
> Hello Tyler, I am still facing convergence issue. Can you suggest me
> something for it, like a way to provide the numerical solver a starting
> guess of solution from a previously converged calculation?
>
> Thanks again.
>
> Rakesh Srivastava
> Research Fellow
> School of Computational & Integrative Sciences
> Jawaharlal Nehru University, New Delhi-110067
> India
>
>
>
> On Thu, Jun 28, 2018 at 10:30 AM Rakesh Srivastava <allahabad.21.gmail.com>
> wrote:
>
>> Thanks, Tyler for your help.
>>
>> Rakesh Srivastava
>> Research Fellow
>> School of Computational & Integrative Sciences
>> Jawaharlal Nehru University, New Delhi-110067
>> India
>>
>>
>>
>> On Wed, Jun 27, 2018 at 10:30 PM Tyler Luchko (Lists) <
>> tluchko.lists.gmail.com> wrote:
>>
>>> Hi Rakesh,
>>>
>>> It sounds like you are trying to use a primitive model of an electrolyte
>>> solution. This can be done with rism1d but you will need make some
>>> adjustments. The dielectric constant you have set applies only if you have
>>> a polar molecule, like water, in the solution. For the primitive model, you
>>> should use theory=‘xrism’ and divide the charges of your ions by sqrt(78.5)
>>> in the MDL file.
>>>
>>> If you are still having problems with convergence, please look at the
>>> ‘Solution Convergence’ section of the manual on page 106.
>>>
>>> Hope this helps,
>>>
>>> Tyler
>>>
>>>> On Jun 26, 2018, at 11:14 PM, Rakesh Srivastava <allahabad.21.gmail.com>
>>> wrote:
>>>>
>>>> Hello all,
>>>>
>>>> I want to perform rism1d calculation for a very asymmetrical ionic
>>> system.
>>>> I have prepared mdl parameters files for two asymmetric ions but the
>>>> numerical procedure for rism1d does not converge rather the resid
>>> parameter
>>>> in out file shows oscillatory behavior (I am using KH closure and
>>>> dielectric constant 78.5 but only two species in the system, no explicit
>>>> water).
>>>>
>>>> My question is, whether there is a way to provide an initial guess for
>>>> numerical solver from some previously converged less asymmetric system
>>> so
>>>> that the chances of convergence could be increased?
>>>>
>>>> Any help will really mean a lot.
>>>>
>>>> Thanks.
>>>>
>>>> Rakesh Srivastava
>>>> Research Fellow
>>>> School of Computational & Integrative Sciences
>>>> Jawaharlal Nehru University, New Delhi-110067
>>>> India
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Received on Thu Jun 28 2018 - 09:30:03 PDT
