Dear Prof. Blaha,
Thank you for the answer.
You are correct. I have set too tight convergence for force relaxation and
stopped the calculations manually when the forces were reasonably small.
I missed the fact that in this case the mixer should be changed "by hand"
and the atoms in the structure
You did probably previously a minimization (-min) with PBE, which did
not converge or you stopped it manually.
In any case, you still have in case.inm a line with: MSR1a
Edit this file and change to MSR1.
PS: restore the pbe structure. You made a relaxation with completely
wrong
Dear wien2k community,
I faced a strange problem in lmbj calculations with WIEN2k 23.2.
For an intermediate size system (57 atoms, CsPbBr slab with organic ligands
and some vacuum):
1) I did structure relaxation with PBE,
2) "restored" result into another directory,
3) made a few iterations to
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