Than you for the clarification!
I was checking the new options of init_lapw and was confused by the following
phrase in UG [page 73]:
> Once you have a scf solution (and have ”saved” the results), you can rerun
> init lapw with higher
> precision and the -nodstart switch, to create a more
This is the expected behaviour.
Why would you run init_lapw ... -nodstart again ?
It rewrites ALL input files (except the density of the last scf cycle).
Thus your mBJ setting are overwritten and you do another PBE calculation.
In essence, you have to run again init_mbj after
Dear wien2k community,
I encountered strange and unexpected problem.
If I try to use init_lapw -nodstart with mBJ calculations, the results are
quite strange.
On bilk Si, init_lapw -prec 1n and converge mBJ in Koller paramerization, the
gap is 1.151 eV.
Next, init_lapw -prec 2n -nokshift
3 matches
Mail list logo
