[Wien] Query regarding clean_lapw
fabien.tran at vasp.at
fabien.tran at vasp.at
Wed Jun 15 11:14:56 CEST 2022
Not only the last 72th iteration, but all 72 iterations. I want to see
how :ENE and :DIS behave.
On 15.06.2022 11:09, shamik chakrabarti wrote:
> ENE and :DIS of the 72 iterations
>
> Analysis of parameter:
> :ENE :DIS
> in GN_Li_TEMP_TETRA.scf (showing last 1 / 1 lines)
>
> --- ENE -----------
> :ENE : ********** TOTAL ENERGY IN Ry = -505.54045526
> --- DIS -----------
> :DIS : CHARGE DISTANCE ( 0.0999309 for atom 6 spin 2)
> 0.1108338
>
> regards,
>
> On Wed, 15 Jun 2022 at 14:36, <fabien.tran at vasp.at> wrote:
>
>> 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
>>>>>>>>> _______________________________________________
>>>>>>>>> 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
>>>>>> _______________________________________________
>>>>>> Wien mailing list
>>>>>> Wien at zeus.theochem.tuwien.ac.at
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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
>>>> 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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
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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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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