<div dir="ltr"><div>Dear Prof. Blaha & Tran,</div><div><br></div><div> Following your advice I have done the followings;</div><div>(1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged solution.</div><div>(2) After convergence I have changed TEMP ino TETRA (without clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles are as follows,</div><div><br></div><div><pre>--- 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
<br></pre><pre><font size="2"><font size="4">The simulation has completed 72 iterations with charge convergence & energy convergence as follows;</font><br>CHARGE convergence: 0 0.01 .0885828
:ENERGY convergence: 0 0.0001 .0021650800000000<br> <br></font></pre><pre><font size="4">Do you think it is going in the proper direction & I should wait?<br><br></font></pre><pre><font size="4">with regards,<br></font></pre><pre> <br><br><br><br></pre></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 13 Jun 2022 at 18:01, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.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">Be careful and check if your calculations with PRATT 0.05 are 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 of <br>
steps, before switching back to MSR1.<br>
<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 obtained <br>
> with the same setting. So, all the total energies have to be obtained <br>
> with either TETRA or TEMP.<br>
><br>
> You can try to restart with TETRA the calculation that you 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 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 the<br>
>> parameter, alpha =0.25, mixing scheme = Msr1, mixing parameter=0.2,<br>
>> TEMP in case.in2<br>
>><br>
>> Do you think that these two scenarios are comparable? or I may 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 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 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, 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 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>
>>>>> _______________________________________________<br>
>>>>> Wien mailing list<br>
>>>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>>>> SEARCH the MAILING-LIST at:<br>
>>>>><br>
>>>><br>
>>><br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>>>> _______________________________________________<br>
>>>> Wien mailing list<br>
>>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>>> SEARCH the MAILING-LIST at:<br>
>>>><br>
>>><br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><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>
>> -- <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>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at:<br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><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>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
-------------------------------------------------------------------------<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</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>