I am writing in order to seek your insightful feedback and helpful advice for explaining and solving the issue of “not good enough tolerance to allow the computation of the eigenvectors of the SCF cycle” for a supercell. The current tolerance used in the input file is “toldff 0.5d-11”, which expectedly should be reasonably acceptable. Here is the error that has stopped the run of the computations:
“scfeig Error: This value is not good enough to allow the computation of the eigenvectors of the SCF cycle. It should be better than 1.0d-8 . Action : improve the accuracy of your starting wavefunctions.”
For your convenience, I am attaching hereto the following documents: (1) The input file, (2) The “.files” file, (3) The output file, (4) The log file.