sgroup does NOT add atoms. It will only split or combine positions (and
eventually even reduce the unit cell). It must come from supercell.
PS: I hope you have used MSR1a method for relaxation ? MSR1 does not
move atoms. Are the final forces all small ?
Am 24.07.2023 um 10:30 schrieb Burhan Ahmed:
Yes, I have the relax the atomic positions using msr1 method.
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??
On Mon, 24 Jul, 2023, 1:56 pm Peter Blaha, <peter.bl...@tuwien.ac.at
<mailto:peter.bl...@tuwien.ac.at>> wrote:
Hi,
a) Your vacuum is very large, which can create problems and cost a lot
of cpu time. 20 Ang are more than enough.
b) As mentioned before: this is a doped SC, so most likely never a gap
.... Is it intended ?
d) Did you relax the slab in PBE ? Just the bulk coordinates are
probably nonsense.
e) ALWAYS converge PBE first; save_lapw; and use this as start for mBJ.
Am 24.07.2023 um 10:04 schrieb Burhan Ahmed:
> The results from the last 20 iterations (for lmbj calculation)
>
> Analysis of parameter:
> :ENE :DIS :GAP
> in bi2te3lmbj.scf (showing last 20 / 1 lines)
>
> --- ENE -----------
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11941651
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11305258
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.10571778
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.09359536
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.08522256
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.07976176
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.07273400
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.06627481
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.05653160
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.05078986
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.04165986
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.02824173
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.02513981
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.01487899
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.00743085
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.99627176
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.99306205
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.98317825
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.97811958
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -775749.96939695
> --- DIS -----------
> :DIS : CHARGE DISTANCE ( 4.2460241 for atom 3 spin 1)
2.0217470
> :DIS : CHARGE DISTANCE ( 4.2354501 for atom 3 spin 1)
2.0167505
> :DIS : CHARGE DISTANCE ( 4.2249023 for atom 3 spin 1)
2.0117662
> :DIS : CHARGE DISTANCE ( 4.2143828 for atom 3 spin 1)
2.0067942
> :DIS : CHARGE DISTANCE ( 4.2038864 for atom 3 spin 1)
2.0018343
> :DIS : CHARGE DISTANCE ( 4.1934158 for atom 3 spin 1)
1.9968867
> :DIS : CHARGE DISTANCE ( 4.1829711 for atom 3 spin 1)
1.9919508
> :DIS : CHARGE DISTANCE ( 4.1725544 for atom 3 spin 1)
1.9870274
> :DIS : CHARGE DISTANCE ( 4.1621656 for atom 3 spin 1)
1.9821164
> :DIS : CHARGE DISTANCE ( 4.1518018 for atom 3 spin 1)
1.9772172
> :DIS : CHARGE DISTANCE ( 4.1414653 for atom 3 spin 1)
1.9723300
> :DIS : CHARGE DISTANCE ( 4.1311557 for atom 3 spin 1)
1.9674546
> :DIS : CHARGE DISTANCE ( 4.1208686 for atom 3 spin 1)
1.9625908
> :DIS : CHARGE DISTANCE ( 4.1106085 for atom 3 spin 1)
1.9577392
> :DIS : CHARGE DISTANCE ( 4.1003736 for atom 3 spin 1)
1.9528994
> :DIS : CHARGE DISTANCE ( 4.0901658 for atom 3 spin 1)
1.9480720
> :DIS : CHARGE DISTANCE ( 4.0799795 for atom 3 spin 1)
1.9432557
> :DIS : CHARGE DISTANCE ( 4.0698205 for atom 3 spin 1)
1.9384514
> :DIS : CHARGE DISTANCE ( 4.0596869 for atom 3 spin 1)
1.9336590
> :DIS : CHARGE DISTANCE ( 4.0495779 for atom 3 spin 1)
> 1.9288781
> #########################################
> Yes I have converged the calculation using PBE-GGA and PBE-GGA with
> SO. And in both the cases I have found the metallic nature of crystal
> (using grep :GAP) and also in band structure the VB crosses the Fermi
> level.
> ##########################################
> No, I didn't use the previous electron and kinetic energy density for
> the lmbj calculation. What I did is created a new directory and I did
> the fresh calculation.
>
>
> On Mon, Jul 24, 2023 at 1:22 PM <fabien.t...@vasp.at
<mailto:fabien.t...@vasp.at>> wrote:
>>
>> Could you show how the total energy and distance charge evolve
during
>> the iterations of the lmBJ-SOC calculation (grep for :ENE and DIS in
>> case.scf)?
>>
>> Before using lmBJ-SOC, did you succeed to converge a calculation
on your
>> system using another method, like GGA-PBE or lmBJ without SOC?
If yes,
>> have you tried to start the lmBJ-SOC calculation by using the
electron
>> density (case.clmsum) and kinetic-energy density (case.tausum)
obtained
>> from such a previous calculation that converged?
>>
>>
>> On 22.07.2023 05:47, Burhan Ahmed wrote:
>>> Dear experts, I am doing an scf calculation taking lmbj
potential. My
>>> system is a slab of 6ql with a vacuum of 40 ang along c-axix.
Whenever
>>> I try to run the scf calculation including SOC, after 999 iteration
>>> the scf is still not converged. I have analyzed the scf file,
it shows
>>> the fluctuating nature. At first the selected Rmt was 2.5 then I
>>> reduces it to 2.34 and again convergence failed after 999 cycle. I
>>> have included -hdlo and -lvns 8 switch in init_lapw as it shows
heavy
>>> atom. I am attaching the case.struct file. Hoping for any
>>> suggestion/solution.
>>>
>>> Regards
>>>
>>> Burhan Ahmed
>>>
>>> Research Scholar, AUS
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