[Wien] Query regarding clean_lapw

[shamik chakrabarti]

Sorry, it should be TEMP instead of TETRA in the study after lithiation
while keeping TETRA in the study before lithiation (with HSE06 for both the
cases with alpha=0.25)

On Sun, 12 Jun 2022 at 13:44, shamik chakrabarti <shamik15041981 at gmail.com>
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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>>
>>
>> --
>> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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