Relaxation not stopping when EDIFFG is reached.
Posted: Tue Aug 22, 2023 4:18 pm
I was running the attached relaxation and using grep -A 23 TOTAL-FORCE OUTCAR it seemed that the forces were already quite a bit smaller than EDIFFG = -0.0001 without the relaxation stopping.
Anything I can do to change this or any setting is wrong? It's seems to just be wasting computing time.
thank you so much.
e.g.
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 -0.00000 1.95875 -0.000000 0.000000 0.000000
2.73442 2.73442 1.95875 -0.000000 0.000000 -0.000000
2.73442 2.73442 5.87624 -0.000000 0.000000 -0.000000
0.00000 -0.00000 5.87624 -0.000000 0.000000 -0.000000
2.73442 0.00000 3.91750 -0.000000 -0.000000 0.000000
0.00000 2.73442 3.91750 -0.000000 0.000000 0.000000
0.00000 2.73442 7.83499 -0.000000 -0.000000 0.000000
2.73442 0.00000 7.83499 -0.000000 0.000000 0.000000
2.73442 0.00000 1.95875 -0.000000 0.000000 -0.000000
0.00000 2.73442 1.95875 -0.000000 0.000000 0.000000
3.90368 3.90368 0.00000 0.000002 0.000002 0.000000
4.29958 4.29958 3.91749 -0.000002 -0.000002 0.000000
1.56516 3.90368 3.91749 -0.000002 0.000002 0.000000
1.16926 4.29958 0.00000 0.000002 -0.000002 0.000000
0.00000 2.73442 5.87624 -0.000000 0.000000 -0.000000
2.73442 0.00000 5.87624 -0.000000 0.000000 0.000000
1.16926 1.16926 3.91749 0.000002 0.000002 0.000000
1.56516 1.56516 0.00000 -0.000002 -0.000002 0.000000
4.29958 1.16926 0.00000 -0.000002 0.000002 0.000000
3.90368 1.56516 3.91749 0.000002 -0.000002 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
Anything I can do to change this or any setting is wrong? It's seems to just be wasting computing time.
thank you so much.
e.g.
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 -0.00000 1.95875 -0.000000 0.000000 0.000000
2.73442 2.73442 1.95875 -0.000000 0.000000 -0.000000
2.73442 2.73442 5.87624 -0.000000 0.000000 -0.000000
0.00000 -0.00000 5.87624 -0.000000 0.000000 -0.000000
2.73442 0.00000 3.91750 -0.000000 -0.000000 0.000000
0.00000 2.73442 3.91750 -0.000000 0.000000 0.000000
0.00000 2.73442 7.83499 -0.000000 -0.000000 0.000000
2.73442 0.00000 7.83499 -0.000000 0.000000 0.000000
2.73442 0.00000 1.95875 -0.000000 0.000000 -0.000000
0.00000 2.73442 1.95875 -0.000000 0.000000 0.000000
3.90368 3.90368 0.00000 0.000002 0.000002 0.000000
4.29958 4.29958 3.91749 -0.000002 -0.000002 0.000000
1.56516 3.90368 3.91749 -0.000002 0.000002 0.000000
1.16926 4.29958 0.00000 0.000002 -0.000002 0.000000
0.00000 2.73442 5.87624 -0.000000 0.000000 -0.000000
2.73442 0.00000 5.87624 -0.000000 0.000000 0.000000
1.16926 1.16926 3.91749 0.000002 0.000002 0.000000
1.56516 1.56516 0.00000 -0.000002 -0.000002 0.000000
4.29958 1.16926 0.00000 -0.000002 0.000002 0.000000
3.90368 1.56516 3.91749 0.000002 -0.000002 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000