<div dir="ltr"><p><br>
</p><p>ENE and :DIS of the 72 iterations</p><p>Analysis of parameter:<br> :ENE :DIS <br>
in GN_Li_TEMP_TETRA.scf
(showing last 1 / 1 lines)
</p>
<pre>--- ENE -----------
:ENE : ********** TOTAL ENERGY IN Ry = -505.54045526
--- DIS -----------
:DIS : CHARGE DISTANCE ( 0.0999309 for atom 6 spin 2) 0.1108338
<br></pre><pre>regards,<br></pre></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 15 Jun 2022 at 14:36, <<a href="mailto:fabien.tran@vasp.at">fabien.tran@vasp.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Can you show :ENE and :DIS of the 72 iterations.<br>
<br>
On 15.06.2022 10:55, shamik chakrabarti wrote:<br>
> Dear Prof. Blaha & Tran,<br>
> <br>
> Following your advice I have done the<br>
> followings;<br>
> (1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged<br>
> solution.<br>
> (2) After convergence I have changed TEMP ino TETRA (without<br>
> clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles are<br>
> as follows,<br>
> <br>
> --- ENE -----------<br>
> :ENE : ********** TOTAL ENERGY IN Ry = -505.54688505<br>
> :ENE : ********** TOTAL ENERGY IN Ry = -505.54426530<br>
> :ENE : ********** TOTAL ENERGY IN Ry = -505.53129501<br>
> :ENE : ********** TOTAL ENERGY IN Ry = -505.53562517<br>
> :ENE : ********** TOTAL ENERGY IN Ry = -505.53523118<br>
> --- DIS -----------<br>
> :DIS : CHARGE DISTANCE ( 0.0791378 for atom 6 spin 2)<br>
> 0.1295270<br>
> :DIS : CHARGE DISTANCE ( 0.0929466 for atom 6 spin 2)<br>
> 0.1395017<br>
> :DIS : CHARGE DISTANCE ( 0.0952392 for atom 6 spin 2)<br>
> 0.1425026<br>
> :DIS : CHARGE DISTANCE ( 0.0985462 for atom 6 spin 2)<br>
> 0.1349318<br>
> :DIS : CHARGE DISTANCE ( 0.0985828 for atom 6 spin 2)<br>
> 0.1188199<br>
> <br>
> The simulation has completed 72 iterations with charge convergence &<br>
> energy convergence as follows;<br>
> CHARGE convergence: 0 0.01 .0885828<br>
> :ENERGY convergence: 0 0.0001 .0021650800000000<br>
> <br>
> Do you think it is going in the proper direction & I should wait?<br>
> <br>
> with regards,<br>
> <br>
> On Mon, 13 Jun 2022 at 18:01, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>><br>
> wrote:<br>
> <br>
>> Be careful and check if your calculations with PRATT 0.05 are<br>
>> really<br>
>> converged and check :ENE AND :DIS<br>
>> <br>
>> With small PRATT mixing some pseudo-convergence can happen and in<br>
>> general I'd recommend PRATT mixing only for nasty cases and a couple<br>
>> of<br>
>> steps, before switching back to MSR1.<br>
>> <br>
>> Am 13.06.2022 um 14:26 schrieb <a href="mailto:fabien.tran@vasp.at" target="_blank">fabien.tran@vasp.at</a>:<br>
>>> In general, the total energies that are compared need to be<br>
>> obtained<br>
>>> with the same setting. So, all the total energies have to be<br>
>> obtained<br>
>>> with either TETRA or TEMP.<br>
>>> <br>
>>> You can try to restart with TETRA the calculation that you<br>
>> converged<br>
>>> with TEMP (clean_lapw should not be executed after the TEMP<br>
>>> calculation in order to have the case.vector for restarting with<br>
>>> TETRA). Maybe the TETRA calculation will this time converge.<br>
>>> <br>
>>> Otherwise, you would need to run the other calculations also with<br>
>> TEMP.<br>
>>> <br>
>>> On 12.06.2022 10:14, shamik chakrabarti wrote:<br>
>>>> Dear Prof. Tran,<br>
>>>> <br>
>>>> I have obtained convergence by introducing the<br>
>>>> following parameters; alpha=0.25, mixing scheme = PRATT, mixing<br>
>>>> parameter=0.05, TETRA instead of TEMP in case.in2.<br>
>>>> Now, I want to compare the energy before lithiation & after<br>
>>>> lithiation. I have obtained the energy before lithiation using<br>
>> the<br>
>>>> parameter, alpha =0.25, mixing scheme = Msr1, mixing<br>
>> parameter=0.2,<br>
>>>> TEMP in case.in2<br>
>>>> <br>
>>>> Do you think that these two scenarios are comparable? or I may<br>
>> need to<br>
>>>> invoke the same parameters in the system before lithiation?<br>
>>>> <br>
>>>> with regards,<br>
>>>> <br>
>>>> On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti<br>
>>>> <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>> wrote:<br>
>>>> <br>
>>>>> Dear Prof. Tran,<br>
>>>>> <br>
>>>>> Yes the system is a metal. Do you think using<br>
>>>>> PRATT will be reasonable as Prof. Blaha once said that he would<br>
>> not<br>
>>>>> play with the PRATT mixing?<br>
>>>>> <br>
>>>>> with regards,<br>
>>>>> <br>
>>>>> On Sat, 11 Jun 2022 at 00:40, <<a href="mailto:fabien.tran@vasp.at" target="_blank">fabien.tran@vasp.at</a>> wrote:<br>
>>>>> <br>
>>>>>> If the calculation really did not seem to converge (:ENE was<br>
>>>>>> oscillating<br>
>>>>>> or :DIS was staying at some high value for ever) then yes it<br>
>> may<br>
>>>>>> be<br>
>>>>>> better to delete the case.vector files with clean_lapw and<br>
>>>>>> regenerate<br>
>>>>>> case.clmsum in some way (with dstart or with some functional,<br>
>> PBE<br>
>>>>>> or<br>
>>>>>> PBE+U).<br>
>>>>>> <br>
>>>>>> I can not remember the details of your system and convergence<br>
>>>>>> problems<br>
>>>>>> (was it a metal?), but this has already happened that I could<br>
>>>>>> converge<br>
>>>>>> only by using PRATT with a very small mixing factor (0.05) in<br>
>>>>>> case.inm.<br>
>>>>>> Using TEMP instead of TETRA in case.in2 may be worth to try.<br>
>>>>>> <br>
>>>>>> On 09.06.2022 10:15, shamik chakrabarti wrote:<br>
>>>>>>> Dear Wien2k users & Prof. Tran,<br>
>>>>>>> <br>
>>>>>>> As I am not getting<br>
>>>>>> convergence<br>
>>>>>>> with HSE06, I want to try reducing the Alpha from 0.25 to 0.05<br>
>>>>>> using<br>
>>>>>>> your earlier advice. My query is:<br>
>>>>>>> whenever I need to change Alpha, should I need to do<br>
>> clean_lapw<br>
>>>>>> every<br>
>>>>>>> time?<br>
>>>>>>> <br>
>>>>>>> Looking forward to your advice in this regard.<br>
>>>>>>> <br>
>>>>>>> with regards,<br>
>>>>>>> <br>
>>>>>>> --<br>
>>>>>>> <br>
>>>>>>> Dr. Shamik Chakrabarti<br>
>>>>>>> Research Fellow<br>
>>>>>>> Department of Physics<br>
>>>>>>> Indian Institute of Technology Patna<br>
>>>>>>> Bihta-801103<br>
>>>>>>> Patna<br>
>>>>>>> Bihar, India<br>
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>> <br>
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>>>>>> _______________________________________________<br>
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>>>>> <br>
>>>>> --<br>
>>>>> <br>
>>>>> Dr. Shamik Chakrabarti<br>
>>>>> Research Fellow<br>
>>>>> Department of Physics<br>
>>>>> Indian Institute of Technology Patna<br>
>>>>> Bihta-801103<br>
>>>>> Patna<br>
>>>>> Bihar, India<br>
>>>> <br>
>>>> --<br>
>>>> <br>
>>>> Dr. Shamik Chakrabarti<br>
>>>> Research Fellow<br>
>>>> Department of Physics<br>
>>>> Indian Institute of Technology Patna<br>
>>>> Bihta-801103<br>
>>>> Patna<br>
>>>> Bihar, India<br>
>>>> _______________________________________________<br>
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>>>> SEARCH the MAILING-LIST at:<br>
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>> <br>
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>>> _______________________________________________<br>
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>> <br>
>> --<br>
>> <br>
> -----------------------------------------------------------------------<br>
>> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
>> Phone: +43-158801165300<br>
>> Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
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>> <br>
> -------------------------------------------------------------------------<br>
>> <br>
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> <br>
> --<br>
> <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> _______________________________________________<br>
> Wien mailing list<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>