Dear Sir
When i calculate the thermal properties using fitfc code,there occurs some hints that too large shift between relaxed and unrelaxed positions.But the same command line.Should i decrease the -ms or -dr. The system is yttrium silicides.
The problem should be unrelated to the magnitude of the -ms or -dr parameters. Typically, this means there was a failure during one of the ab initio runs, so that one of the vol_/p/str_relax.out files contains nonsense. Look into this first.