[Wien] Query regarding clean_lapw

[Peter Blaha]

Be careful and check if your calculations with   PRATT 0.05   are really 
converged and check :ENE AND :DIS

With small PRATT mixing some pseudo-convergence can happen and in 
general I'd recommend PRATT mixing only for nasty cases and a couple of 
steps, before switching back to MSR1.


Am 13.06.2022 um 14:26 schrieb 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
>>>>> _______________________________________________
>>>>> Wien mailing list
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>>>>> SEARCH the MAILING-LIST at:
>>>>>
>>>>
>>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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