Dear Dr. BlahaThe way you proposed, just worked for RKm=6, and the error below
appeared for the case of RKm=7: 'SELECT' - no energy limits found for atom 1
L= 0
'SELECT' - E-bottom -520.0 E-top -520.0
It is worth to mention that since for Si-muffin tin
First of all, setrmt gives:
1 42.0 2.12 2.12
2 14.0 1.68 1.68
3 7.0 1.61 1.60
4 7.0 1.60 1.60
So the N radii are much larger and Si and Mo smaller.
It might be that the ghostband comes from N-2s, as the small RMT may not
allow for 2 radial functions. You could try to re
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 probl
Did you forget to run x_nmr -mode in1 ???
The error is in lapw1, it cannot read the in1 file. All other errors re
follow-up ...
One needs to inspect case.in1_nmr
Am 11.11.2023 um 17:28 schrieb Michael Fechtelkord via Wien:
Hello all,
I got a Fortran error during the lapw 1 / lapw2 subrou
For your problem, you just need to reduce the Energy window in case.inso
when you do the fine k-mesh (no scf with this k-mesh).
Make sure, your emin does not cut bands, but falls in a "gap".
Usually, all k-points take the same time (within 10 % or so).
It looks more as if one node is (temporarel
Hello all,
I got a Fortran error during the lapw 1 / lapw2 subroutines in the
x_nmr_lapw script. The structures are simple (two atoms, most cubic
Fm-3m) but contain heavy metal atoms like Hg or Tl. I am interested in
the theoretical 19F Chemical shift to compare to the experimental.
The scf
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