<div dir="auto">I did not tried yet (lmbj without SOC). <div dir="auto"><br></div><div dir="auto">OK let me try with the same directory where I have converged my pbe-GGA calculation and let you know. </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 24 Jul, 2023, 1:47 pm , <<a href="mailto:fabien.tran@vasp.at">fabien.tran@vasp.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It seems that this calculation was never going to converge. Try to run <br>
lmBJ-SOC just after GGA-PBE-SOC (and save_lapw) in the same directory.<br>
<br>
Is lmBJ without SOC also showing such problems?<br>
<br>
On 24.07.2023 10:04, Burhan Ahmed wrote:<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) <br>
> 2.0217470<br>
> :DIS : CHARGE DISTANCE ( 4.2354501 for atom 3 spin 1) <br>
> 2.0167505<br>
> :DIS : CHARGE DISTANCE ( 4.2249023 for atom 3 spin 1) <br>
> 2.0117662<br>
> :DIS : CHARGE DISTANCE ( 4.2143828 for atom 3 spin 1) <br>
> 2.0067942<br>
> :DIS : CHARGE DISTANCE ( 4.2038864 for atom 3 spin 1) <br>
> 2.0018343<br>
> :DIS : CHARGE DISTANCE ( 4.1934158 for atom 3 spin 1) <br>
> 1.9968867<br>
> :DIS : CHARGE DISTANCE ( 4.1829711 for atom 3 spin 1) <br>
> 1.9919508<br>
> :DIS : CHARGE DISTANCE ( 4.1725544 for atom 3 spin 1) <br>
> 1.9870274<br>
> :DIS : CHARGE DISTANCE ( 4.1621656 for atom 3 spin 1) <br>
> 1.9821164<br>
> :DIS : CHARGE DISTANCE ( 4.1518018 for atom 3 spin 1) <br>
> 1.9772172<br>
> :DIS : CHARGE DISTANCE ( 4.1414653 for atom 3 spin 1) <br>
> 1.9723300<br>
> :DIS : CHARGE DISTANCE ( 4.1311557 for atom 3 spin 1) <br>
> 1.9674546<br>
> :DIS : CHARGE DISTANCE ( 4.1208686 for atom 3 spin 1) <br>
> 1.9625908<br>
> :DIS : CHARGE DISTANCE ( 4.1106085 for atom 3 spin 1) <br>
> 1.9577392<br>
> :DIS : CHARGE DISTANCE ( 4.1003736 for atom 3 spin 1) <br>
> 1.9528994<br>
> :DIS : CHARGE DISTANCE ( 4.0901658 for atom 3 spin 1) <br>
> 1.9480720<br>
> :DIS : CHARGE DISTANCE ( 4.0799795 for atom 3 spin 1) <br>
> 1.9432557<br>
> :DIS : CHARGE DISTANCE ( 4.0698205 for atom 3 spin 1) <br>
> 1.9384514<br>
> :DIS : CHARGE DISTANCE ( 4.0596869 for atom 3 spin 1) <br>
> 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 <br>
>> 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) <br>
>> 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>
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</blockquote></div>