NEB calc doesn't stop when convergence reached,
Posted: Wed Aug 02, 2017 9:29 am
Hi There,
I am performing a CI-NEB calculation. I have set
EDIFFG = 1E-05
but when the ionic convergence in energy goes below this value the calculation does not stop:
e.g:
1 F= -.44618348E+03 E0= -.44618348E+03 d E =-.446183E+03
2 F= -.44618353E+03 E0= -.44618353E+03 d E =-.468724E-04
3 F= -.44618356E+03 E0= -.44618356E+03 d E =-.286150E-04
4 F= -.44618357E+03 E0= -.44618357E+03 d E =-.164662E-04
5 F= -.44618359E+03 E0= -.44618359E+03 d E =-.211903E-04
6 F= -.44618362E+03 E0= -.44618362E+03 d E =-.267459E-04
7 F= -.44618369E+03 E0= -.44618369E+03 d E =-.718887E-04
8 F= -.44618382E+03 E0= -.44618382E+03 d E =-.129830E-03
9 F= -.44618397E+03 E0= -.44618397E+03 d E =-.145161E-03
10 F= -.44618409E+03 E0= -.44618409E+03 d E =-.116766E-03
11 F= -.44618412E+03 E0= -.44618412E+03 d E =-.333419E-04
12 F= -.44618417E+03 E0= -.44618417E+03 d E =-.470692E-04
13 F= -.44618436E+03 E0= -.44618436E+03 d E =-.196732E-03
14 F= -.44618454E+03 E0= -.44618454E+03 d E =-.179372E-03
15 F= -.44618460E+03 E0= -.44618460E+03 d E =-.568035E-04
16 F= -.44618468E+03 E0= -.44618468E+03 d E =-.804223E-04
17 F= -.44618472E+03 E0= -.44618472E+03 d E =-.416295E-04
18 F= -.44618474E+03 E0= -.44618474E+03 d E =-.178415E-04
19 F= -.44618476E+03 E0= -.44618476E+03 d E =-.184930E-04
20 F= -.44618477E+03 E0= -.44618477E+03 d E =-.131951E-04
21 F= -.44618485E+03 E0= -.44618485E+03 d E =-.833533E-04
22 F= -.44618492E+03 E0= -.44618492E+03 d E =-.648123E-04
23 F= -.44618496E+03 E0= -.44618496E+03 d E =-.410043E-04
24 F= -.44618501E+03 E0= -.44618501E+03 d E =-.479206E-04
25 F= -.44618499E+03 E0= -.44618499E+03 d E =0.170913E-04
26 F= -.44618499E+03 E0= -.44618499E+03 d E =-.378032E-05
27 F= -.44618500E+03 E0= -.44618500E+03 d E =-.522079E-05
28 F= -.44618504E+03 E0= -.44618504E+03 d E =-.431281E-04
29 F= -.44618508E+03 E0= -.44618508E+03 d E =-.349731E-04
30 F= -.44618514E+03 E0= -.44618514E+03 d E =-.599824E-04
31 F= -.44618522E+03 E0= -.44618522E+03 d E =-.810415E-04
32 F= -.44618529E+03 E0= -.44618529E+03 d E =-.672010E-04
33 F= -.44618537E+03 E0= -.44618537E+03 d E =-.849066E-04
34 F= -.44618545E+03 E0= -.44618545E+03 d E =-.832445E-04
35 F= -.44618544E+03 E0= -.44618544E+03 d E =0.135523E-04
36 F= -.44618545E+03 E0= -.44618545E+03 d E =-.852695E-05
37 F= -.44618545E+03 E0= -.44618545E+03 d E =-.600605E-06
38 F= -.44618545E+03 E0= -.44618545E+03 d E =-.133630E-06
39 F= -.44618545E+03 E0= -.44618545E+03 d E =-.284472E-05
40 F= -.44618544E+03 E0= -.44618544E+03 d E =0.117636E-04
41 F= -.44618544E+03 E0= -.44618544E+03 d E =-.430231E-05
Any suggestions on how to successfully terminate this calculation would be welcome.
Thanks!
I am performing a CI-NEB calculation. I have set
EDIFFG = 1E-05
but when the ionic convergence in energy goes below this value the calculation does not stop:
e.g:
1 F= -.44618348E+03 E0= -.44618348E+03 d E =-.446183E+03
2 F= -.44618353E+03 E0= -.44618353E+03 d E =-.468724E-04
3 F= -.44618356E+03 E0= -.44618356E+03 d E =-.286150E-04
4 F= -.44618357E+03 E0= -.44618357E+03 d E =-.164662E-04
5 F= -.44618359E+03 E0= -.44618359E+03 d E =-.211903E-04
6 F= -.44618362E+03 E0= -.44618362E+03 d E =-.267459E-04
7 F= -.44618369E+03 E0= -.44618369E+03 d E =-.718887E-04
8 F= -.44618382E+03 E0= -.44618382E+03 d E =-.129830E-03
9 F= -.44618397E+03 E0= -.44618397E+03 d E =-.145161E-03
10 F= -.44618409E+03 E0= -.44618409E+03 d E =-.116766E-03
11 F= -.44618412E+03 E0= -.44618412E+03 d E =-.333419E-04
12 F= -.44618417E+03 E0= -.44618417E+03 d E =-.470692E-04
13 F= -.44618436E+03 E0= -.44618436E+03 d E =-.196732E-03
14 F= -.44618454E+03 E0= -.44618454E+03 d E =-.179372E-03
15 F= -.44618460E+03 E0= -.44618460E+03 d E =-.568035E-04
16 F= -.44618468E+03 E0= -.44618468E+03 d E =-.804223E-04
17 F= -.44618472E+03 E0= -.44618472E+03 d E =-.416295E-04
18 F= -.44618474E+03 E0= -.44618474E+03 d E =-.178415E-04
19 F= -.44618476E+03 E0= -.44618476E+03 d E =-.184930E-04
20 F= -.44618477E+03 E0= -.44618477E+03 d E =-.131951E-04
21 F= -.44618485E+03 E0= -.44618485E+03 d E =-.833533E-04
22 F= -.44618492E+03 E0= -.44618492E+03 d E =-.648123E-04
23 F= -.44618496E+03 E0= -.44618496E+03 d E =-.410043E-04
24 F= -.44618501E+03 E0= -.44618501E+03 d E =-.479206E-04
25 F= -.44618499E+03 E0= -.44618499E+03 d E =0.170913E-04
26 F= -.44618499E+03 E0= -.44618499E+03 d E =-.378032E-05
27 F= -.44618500E+03 E0= -.44618500E+03 d E =-.522079E-05
28 F= -.44618504E+03 E0= -.44618504E+03 d E =-.431281E-04
29 F= -.44618508E+03 E0= -.44618508E+03 d E =-.349731E-04
30 F= -.44618514E+03 E0= -.44618514E+03 d E =-.599824E-04
31 F= -.44618522E+03 E0= -.44618522E+03 d E =-.810415E-04
32 F= -.44618529E+03 E0= -.44618529E+03 d E =-.672010E-04
33 F= -.44618537E+03 E0= -.44618537E+03 d E =-.849066E-04
34 F= -.44618545E+03 E0= -.44618545E+03 d E =-.832445E-04
35 F= -.44618544E+03 E0= -.44618544E+03 d E =0.135523E-04
36 F= -.44618545E+03 E0= -.44618545E+03 d E =-.852695E-05
37 F= -.44618545E+03 E0= -.44618545E+03 d E =-.600605E-06
38 F= -.44618545E+03 E0= -.44618545E+03 d E =-.133630E-06
39 F= -.44618545E+03 E0= -.44618545E+03 d E =-.284472E-05
40 F= -.44618544E+03 E0= -.44618544E+03 d E =0.117636E-04
41 F= -.44618544E+03 E0= -.44618544E+03 d E =-.430231E-05
Any suggestions on how to successfully terminate this calculation would be welcome.
Thanks!