Dear Marcus
The simulation will carry on and your structure will be relaxed but the results
might be wrong or lack accuracy.
Because there might be dislocation in your structure at the beginning of the
simulation or the position of the atoms are not correct.
I am not sure so keep searching.
Change the variable cell to true and see what will happen. If you havent try it
yet.
Regards,
Mehdi
_______________________
Mehdi Shamekhi
MSc student of Electrical Engineering
Department of Electrical Engineering
University of Zanjan, Zanjan, Iran
On Fri, Jun 15, 2018 at 00:35, Marcos Veríssimo Alves wrote:
Hi all,
I am running a geometry relaxation of a Cu2N@Cu(100) slab with a Fe atom on
top, comprising 235 atoms - fixed cell, not variable cell.
All went well until at one point during the CG optimization, I got the
following warning:
WARNING: Connected supercells may have changed: [in]/[out] 21546/ 27702
WARNING: Connected supercells may have changed: [in]/[out] 21546/ 27702
WARNING: Connected supercells may have changed: [in]/[out] 15390/ 18468
WARNING: Connected supercells may have changed: [in]/[out] 21546/ 27702
WARNING: Connected supercells may have changed: [in]/[out] 15390/ 18468
WARNING: Connected supercells may have changed: [in]/[out] 15390/ 18468
Should I be worried? The calculation did not stop, and seemingly nothing bad
happened. I will gladly supply any necessary further info.
Best regards,
Marcos
