<div dir="auto">Yes, I have the relax the atomic positions using msr1 method. <div dir="auto"><br></div><div dir="auto">I my 6ql slab I have one extra Te atom that generates from sgroup. Is there any problem with that? Or it just created for symmetry purposes?? </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 24 Jul, 2023, 1:56 pm 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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
a) Your vacuum is very large, which can create problems and cost a lot <br>
of cpu time. 20 Ang are more than enough.<br>
b) As mentioned before: this is a doped SC, so most likely never a gap <br>
.... Is it intended ?<br>
<br>
d) Did you relax the slab in PBE ? Just the bulk coordinates are <br>
probably nonsense.<br>
e) ALWAYS converge PBE first; save_lapw; and use this as start for mBJ.<br>
<br>
<br>
Am 24.07.2023 um 10:04 schrieb Burhan Ahmed:<br>
> The results from the last 20 iterations (for lmbj calculation)<br>
> <br>
> Analysis of parameter:<br>
> :ENE :DIS :GAP<br>
> in bi2te3lmbj.scf (showing last 20 / 1 lines)<br>
> <br>
> --- ENE -----------<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11941651<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11305258<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.10571778<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.09359536<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.08522256<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.07976176<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.07273400<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.06627481<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.05653160<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.05078986<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.04165986<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.02824173<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.02513981<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.01487899<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.00743085<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.99627176<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.99306205<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.98317825<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.97811958<br>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.96939695<br>
> --- DIS -----------<br>
> :DIS : CHARGE DISTANCE ( 4.2460241 for atom 3 spin 1) 2.0217470<br>
> :DIS : CHARGE DISTANCE ( 4.2354501 for atom 3 spin 1) 2.0167505<br>
> :DIS : CHARGE DISTANCE ( 4.2249023 for atom 3 spin 1) 2.0117662<br>
> :DIS : CHARGE DISTANCE ( 4.2143828 for atom 3 spin 1) 2.0067942<br>
> :DIS : CHARGE DISTANCE ( 4.2038864 for atom 3 spin 1) 2.0018343<br>
> :DIS : CHARGE DISTANCE ( 4.1934158 for atom 3 spin 1) 1.9968867<br>
> :DIS : CHARGE DISTANCE ( 4.1829711 for atom 3 spin 1) 1.9919508<br>
> :DIS : CHARGE DISTANCE ( 4.1725544 for atom 3 spin 1) 1.9870274<br>
> :DIS : CHARGE DISTANCE ( 4.1621656 for atom 3 spin 1) 1.9821164<br>
> :DIS : CHARGE DISTANCE ( 4.1518018 for atom 3 spin 1) 1.9772172<br>
> :DIS : CHARGE DISTANCE ( 4.1414653 for atom 3 spin 1) 1.9723300<br>
> :DIS : CHARGE DISTANCE ( 4.1311557 for atom 3 spin 1) 1.9674546<br>
> :DIS : CHARGE DISTANCE ( 4.1208686 for atom 3 spin 1) 1.9625908<br>
> :DIS : CHARGE DISTANCE ( 4.1106085 for atom 3 spin 1) 1.9577392<br>
> :DIS : CHARGE DISTANCE ( 4.1003736 for atom 3 spin 1) 1.9528994<br>
> :DIS : CHARGE DISTANCE ( 4.0901658 for atom 3 spin 1) 1.9480720<br>
> :DIS : CHARGE DISTANCE ( 4.0799795 for atom 3 spin 1) 1.9432557<br>
> :DIS : CHARGE DISTANCE ( 4.0698205 for atom 3 spin 1) 1.9384514<br>
> :DIS : CHARGE DISTANCE ( 4.0596869 for atom 3 spin 1) 1.9336590<br>
> :DIS : CHARGE DISTANCE ( 4.0495779 for atom 3 spin 1)<br>
> 1.9288781<br>
> #########################################<br>
> Yes I have converged the calculation using PBE-GGA and PBE-GGA with<br>
> SO. And in both the cases I have found the metallic nature of crystal<br>
> (using grep :GAP) and also in band structure the VB crosses the Fermi<br>
> level.<br>
> ##########################################<br>
> No, I didn't use the previous electron and kinetic energy density for<br>
> the lmbj calculation. What I did is created a new directory and I did<br>
> the fresh calculation.<br>
> <br>
> <br>
> On Mon, Jul 24, 2023 at 1:22 PM <<a href="mailto:fabien.tran@vasp.at" target="_blank" rel="noreferrer">fabien.tran@vasp.at</a>> wrote:<br>
>><br>
>> Could you show how the total energy and distance charge evolve during<br>
>> the iterations of the lmBJ-SOC calculation (grep for :ENE and DIS in<br>
>> case.scf)?<br>
>><br>
>> Before using lmBJ-SOC, did you succeed to converge a calculation on your<br>
>> system using another method, like GGA-PBE or lmBJ without SOC? If yes,<br>
>> have you tried to start the lmBJ-SOC calculation by using the electron<br>
>> density (case.clmsum) and kinetic-energy density (case.tausum) obtained<br>
>> from such a previous calculation that converged?<br>
>><br>
>><br>
>> On 22.07.2023 05:47, Burhan Ahmed wrote:<br>
>>> Dear experts, I am doing an scf calculation taking lmbj potential. My<br>
>>> system is a slab of 6ql with a vacuum of 40 ang along c-axix. Whenever<br>
>>> I try to run the scf calculation including SOC, after 999 iteration<br>
>>> the scf is still not converged. I have analyzed the scf file, it shows<br>
>>> the fluctuating nature. At first the selected Rmt was 2.5 then I<br>
>>> reduces it to 2.34 and again convergence failed after 999 cycle. I<br>
>>> have included -hdlo and -lvns 8 switch in init_lapw as it shows heavy<br>
>>> atom. I am attaching the case.struct file. Hoping for any<br>
>>> suggestion/solution.<br>
>>><br>
>>> Regards<br>
>>><br>
>>> Burhan Ahmed<br>
>>><br>
>>> Research Scholar, AUS<br>
>>> _______________________________________________<br>
>>> Wien mailing list<br>
>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer 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 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" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer 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 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" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer 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 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: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer 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 noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>