[Wien] Query regarding clean_lapw

[fabien.tran at vasp.at]

In general, the total energies that are compared need to be obtained 
with the same setting. So, all the total energies have to be obtained 
with either TETRA or TEMP.

You can try to restart with TETRA the calculation that you converged 
with TEMP (clean_lapw should not be executed after the TEMP calculation 
in order to have the case.vector for restarting with TETRA). Maybe the 
TETRA calculation will this time converge.

Otherwise, you would need to run the other calculations also with TEMP.

On 12.06.2022 10:14, shamik chakrabarti wrote:
> Dear Prof. Tran,
> 
>                    I have obtained convergence by introducing the
> following parameters; alpha=0.25, mixing scheme = PRATT, mixing
> parameter=0.05, TETRA instead of TEMP in case.in2.
> Now, I want to compare the energy before lithiation & after
> lithiation. I have obtained the energy before lithiation using the
> parameter, alpha =0.25, mixing scheme = Msr1, mixing parameter=0.2,
> TEMP in case.in2
> 
> Do you think that these two scenarios are comparable? or I may need to
> invoke the same parameters in the system before lithiation?
> 
> with regards,
> 
> On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti
> <shamik15041981 at gmail.com> wrote:
> 
>> Dear Prof. Tran,
>> 
>> Yes the system is a metal. Do you think using
>> PRATT will be reasonable as Prof. Blaha once said that he would not
>> play with the PRATT mixing?
>> 
>> with regards,
>> 
>> On Sat, 11 Jun 2022 at 00:40, <fabien.tran at vasp.at> wrote:
>> 
>>> If the calculation really did not seem to converge (:ENE was
>>> oscillating
>>> or :DIS was staying at some high value for ever) then yes it may
>>> be
>>> better to delete the case.vector files with clean_lapw and
>>> regenerate
>>> case.clmsum in some way (with dstart or with some functional, PBE
>>> or
>>> PBE+U).
>>> 
>>> I can not remember the details of your system and convergence
>>> problems
>>> (was it a metal?), but this has already happened that I could
>>> converge
>>> only by using PRATT with a very small mixing factor (0.05) in
>>> case.inm.
>>> Using TEMP instead of TETRA in case.in2 may be worth to try.
>>> 
>>> On 09.06.2022 10:15, shamik chakrabarti wrote:
>>>> Dear Wien2k users & Prof. Tran,
>>>> 
>>>> As I am not getting
>>> convergence
>>>> with HSE06, I want to try reducing the Alpha from 0.25 to 0.05
>>> using
>>>> your earlier advice. My query is:
>>>> whenever I need to change Alpha, should I need to do clean_lapw
>>> every
>>>> time?
>>>> 
>>>> Looking forward to your advice in this regard.
>>>> 
>>>> with regards,
>>>> 
>>>> --
>>>> 
>>>> Dr. Shamik Chakrabarti
>>>> Research Fellow
>>>> Department of Physics
>>>> Indian Institute of Technology Patna
>>>> Bihta-801103
>>>> Patna
>>>> Bihar, India
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>>>> Wien mailing list
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>>>> 
>>> 
>> 
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>> 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
>> --
>> 
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
> 
> --
> 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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