You always complain that the calculations are not converging, but
actually, it is not that bad. You have 4 zeros in :dis
Are the forces converging ?
More important: Have you relaxed the structure ? Is the EFG converging
to an accuracy you need.
As Laurence mentioned before: rkmax=4 is nonsense, 5.5 is a rather crude
minimal value.
On 6/6/20 11:50 PM, Ashwani Kumar wrote:
hi.
SCF for charged supercell (added 1 electron in case.in2 & 1.0 in
case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy
convergence but non convergence of charge distance. For rkmax 4.0 ,
both :ENE and :DIS converged. :ENE and :DIS outputs are attached for
your reference. please see 'super.scf" as the latest SCF in the file.
what could be the reason for non convergence of :DIS parameter and how
can i make it to converge.
-A. kumar
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