[Wien] Query regarding clean_lapw
fabien.tran at vasp.at
fabien.tran at vasp.at
Wed Jun 15 11:06:06 CEST 2022
Can you show :ENE and :DIS of the 72 iterations.
On 15.06.2022 10:55, shamik chakrabarti wrote:
> Dear Prof. Blaha & Tran,
>
> Following your advice I have done the
> followings;
> (1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged
> solution.
> (2) After convergence I have changed TEMP ino TETRA (without
> clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles are
> as follows,
>
> --- ENE -----------
> :ENE : ********** TOTAL ENERGY IN Ry = -505.54688505
> :ENE : ********** TOTAL ENERGY IN Ry = -505.54426530
> :ENE : ********** TOTAL ENERGY IN Ry = -505.53129501
> :ENE : ********** TOTAL ENERGY IN Ry = -505.53562517
> :ENE : ********** TOTAL ENERGY IN Ry = -505.53523118
> --- DIS -----------
> :DIS : CHARGE DISTANCE ( 0.0791378 for atom 6 spin 2)
> 0.1295270
> :DIS : CHARGE DISTANCE ( 0.0929466 for atom 6 spin 2)
> 0.1395017
> :DIS : CHARGE DISTANCE ( 0.0952392 for atom 6 spin 2)
> 0.1425026
> :DIS : CHARGE DISTANCE ( 0.0985462 for atom 6 spin 2)
> 0.1349318
> :DIS : CHARGE DISTANCE ( 0.0985828 for atom 6 spin 2)
> 0.1188199
>
> The simulation has completed 72 iterations with charge convergence &
> energy convergence as follows;
> CHARGE convergence: 0 0.01 .0885828
> :ENERGY convergence: 0 0.0001 .0021650800000000
>
> Do you think it is going in the proper direction & I should wait?
>
> with regards,
>
> On Mon, 13 Jun 2022 at 18:01, Peter Blaha <peter.blaha at tuwien.ac.at>
> wrote:
>
>> 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
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>>>>>>> Wien mailing list
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>>>>>>>
>>>>>>
>>>>>
>>>>
>>
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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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>>>> Wien mailing list
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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
>> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
>>
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> --
>
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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