t problems. One can increase Rkmax further to 8 and
even 9.
--
PS: These ghostbands are located in the interstital, give no qtl-b
errors. Once such a state is taken into the density, you get these
"select"-errors.
Am 14.11.2023 um 19:19 schrieb hajar.nejati
Dr. Blahasometimes, semicore error appears in iteration3, sometime in 6, and
... (with changing rmts).
I tried with the struct attached here and the default init_lapw. After
finalized initialization, I changed RKm=7 (and Emax=3) in case.in1c attached
here, and run dstart. This time, semicore
know how to help you.
Are you using WIEN2k_23.2 ??
Am 13.11.2023 um 15:39 schrieb hajar.nejatipoor--- via Wien:
> Dear Dr. Blaha
> I act as you said, but the problem "LAPW2' - semicore band-ranges too
> large, ghostbands" exists again!!
> LO for N-2s orbitals in
M=6, saved, increased RKMax
to 7 and continued with run_lapw.
No problem. As expected with your RMTs rather small change from 6 to 7
and quick convergence.
You must have changed something else, like mixing a density with
different RMTs,
Am 12.11.2023 um 07:30 schrieb hajar.nejatipoor--
(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.07 0.0010 CONT 1
1 0.30 0. CONT 1
for the N atoms (maybe use instead a HDLO).
Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien:
> MoSi2N4
> H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2
> MODE OF CALC=
Dear Wien2k developers and usersI want to converge RKmax for the monolayer
MoSi2N4.For Rkm=6, the scf is converged without problem, but when running the
scf with Rkm=7, the error "'LAPW2' - semicore band-ranges too large,
ghostbands" appears. I tried with changing muffin tin radii, but the
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