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> 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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