[Wien] Query regarding clean_lapw

[shamik chakrabarti]

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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>
>
> --
> 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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