[Wien] "LAPW2: semicore band-ranges too large" error in LSDA+SO

[Dibyendu DEY]

Dear Wien2k users,

Recently, I performed DFT calculations on VI3 monolayer in Wien2k-18.2.

With spin-orbit coupling, if I choose the magnetization axis along 0 0 1
(easy axis), LSDA+SO, and LSDA+SO+U calculations run perfectly without any
error, and I get desirable values of the magnetic (1.87 \mu_B) and orbital
moments (-1.08 \mu_B) at the V site. However, if I choose the magnetization
axis to be 1 0 0, LSDA+SO calculations stop with the following error at the
beginning.

LAPW2: semicore band-ranges too large
cp: cannot stat ‘.in.tmp’: No such file or directory
set: No match.

We found large QTL-B values cause this problem. I changed the energy
parameters for the respective atom and L value in case.in1 file, but I
could not able to resolve the issue.

Original case.struct and case.in1 files have been attached.
In calculations, RKmax value was set to 7.0.

Any suggestions in this regard would be appreciated.

With best regards,
Dibyendu
--


*Dibyendu DeyPostdoctoral Research Scholar**Department of Physics, Arizona
State University *
*Tempe, AZ 85287, United States*
*Ph: +1-480-427-9970** | Personal Email: dibyendu.bkp at gmail.com
<dibyendu.bkp at gmail.com>*
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