Dear Ruslan, Here you are some suggestions to try to solve the problem, I would do all these changes simultaneously and then see whether it converges:
- Use a larger basis set say DZ or DZP - Lower EnergyShift, say from 50 to 20 meV - Lower SplitNorm, say at 0.15 - Larger MeshCutoff, say at 200 Ry - Use a relatively large ElectronicTemperature of about 100K. And of course, check carefully that the configuration used has no atoms too close to each other, sometimes a little mistake in the Lattice parameters can induce that. Best of luck Jose A.
