converging condition
Posted: Tue Feb 21, 2006 11:17 pm
Hi,
I was using EDIFFG=-0.05 to as a converging condiction to limit the force under 0.05ev/A when I relaxed my systems. I have seen Admin's previous post saying that 0.01eV/A is a good choice. so does it mean the number I use is too large to decide whether the system is relaxed or not?
Also, after the system is totally relaxed under EDIFFG=-0.05, I did a SCF calculation, but I found that the FORCE on a few atoms are larger than 0.05ev/A. Why this happened? I have tried both PREC=High and Accurate, but some atoms still have forces larger than 0.05, which is the converging condition I used for relaxation. (the total drift is small though) Can someone help answer me this question?
I was using EDIFFG=-0.05 to as a converging condiction to limit the force under 0.05ev/A when I relaxed my systems. I have seen Admin's previous post saying that 0.01eV/A is a good choice. so does it mean the number I use is too large to decide whether the system is relaxed or not?
Also, after the system is totally relaxed under EDIFFG=-0.05, I did a SCF calculation, but I found that the FORCE on a few atoms are larger than 0.05ev/A. Why this happened? I have tried both PREC=High and Accurate, but some atoms still have forces larger than 0.05, which is the converging condition I used for relaxation. (the total drift is small though) Can someone help answer me this question?