[Wien] calculation with lmbj potential
Burhan Ahmed
burhan.ahmed at aus.ac.in
Mon Jul 24 10:30:39 CEST 2023
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.blaha at 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.tran at 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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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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