Properties: Elastic
-
Dear @CrystalSupport,
I took some inputs for the elastic tensor calculations recently. I was
doing Elastic tensor calculations for one of my molecules but I was encountering some errors for which I have attached inputs and out files.
Can you please have a look at them and suggest me what could be the reasons for encountering such errors? -
Dear @Julia-h2o,
We had a look at your files. We could not find any error at the end of 4br3clph.out This calculation was regular till the point where the file ends. Is it possible that you reached a wallclock limit on your cluster?
Our suggestion for this kind of heavy calculations is to:-
run a OPTGEOM calculation to get the optimized structure;
-
starting from the optimized structure run a ELASTCON calculation (without PREOPTGEOM).
Let us know how it goes.
-