The heterostructure of ws2/c3n output relax file does not converge.There is negative rho exist, iteration continue again and again.what is solution?

Assalamualihkum.! total energy = -8705.14806055 Ry Harris-Foulkes estimate = -8705.14806012 Ry estimated scf accuracy < 0.00000017 Ry total all-electron energy = -307650.243989 Ry The total...

22 July 2025 8,513 6 View