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force not converged

Posted: Tue May 24, 2016 5:47 pm
by hongbiao
I am doing structural optimization for a semiconductor surface, but the force remains un-converged. I am not sure whether my parameters are reasonable or not, could somebody help to give me some instructions? Thank you.

INCAR:
SYSTEM=zns
ENCUT=600
ALGO=Fast
LREAL=Auto

ISMEAR=-5

NSW=100
IBRION=2
EDIFFG=-1E-3
ISIF=2


OUTCAR:

POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 1.92738 0.245799 0.000000 -0.082127
0.00000 0.00000 5.78180 0.040580 0.000000 -0.050917
0.00259 0.00000 9.61282 0.002909 0.000000 -0.000217
10.54295 0.00000 13.06610 0.000522 0.000000 -0.000694
2.72550 1.92722 3.85442 -0.139442 0.000000 0.029942
2.74693 1.92722 11.66416 -0.000857 0.000000 0.001466
2.72550 1.92722 0.00000 -1.213644 0.000000 1.118480
2.73163 1.92722 7.72251 0.001832 0.000000 0.000266
5.45100 0.00000 1.92738 0.245799 0.000000 -0.082127
5.45100 0.00000 5.78180 0.040580 0.000000 -0.050917
5.45359 0.00000 9.61282 0.002909 0.000000 -0.000217
5.09195 0.00000 13.06610 0.000522 0.000000 -0.000694
8.17650 1.92722 3.85442 -0.139442 0.000000 0.029942
8.19793 1.92722 11.66416 -0.000857 0.000000 0.001466
8.17650 1.92722 0.00000 -1.213644 0.000000 1.118480
8.18263 1.92722 7.72251 0.001832 0.000000 0.000266
0.00000 3.85445 1.92738 0.245799 0.000000 -0.082127
0.00000 3.85445 5.78180 0.040580 0.000000 -0.050917
0.00259 3.85445 9.61282 0.002909 0.000000 -0.000217
10.54295 3.85445 13.06610 0.000522 0.000000 -0.000694
2.72550 5.78167 3.85442 -0.139442 0.000000 0.029942
2.74693 5.78167 11.66416 -0.000857 0.000000 0.001466
2.72550 5.78167 0.00000 -1.213644 0.000000 1.118480
2.73163 5.78167 7.72251 0.001832 0.000000 0.000266
5.45100 3.85445 1.92738 0.245799 0.000000 -0.082127
5.45100 3.85445 5.78180 0.040580 0.000000 -0.050917
5.45359 3.85445 9.61282 0.002909 0.000000 -0.000217
5.09195 3.85445 13.06610 0.000522 0.000000 -0.000694
8.17650 5.78167 3.85442 -0.139442 0.000000 0.029942
8.19793 5.78167 11.66416 -0.000857 0.000000 0.001466
8.17650 5.78167 0.00000 -1.213644 0.000000 1.118480
8.18263 5.78167 7.72251 0.001832 0.000000 0.000266
1.36275 0.00000 0.00000 0.684674 0.000000 -0.819740
1.36275 0.00000 3.85442 0.016055 0.000000 0.132393
1.36751 0.00000 7.70404 0.001711 0.000000 0.000924
1.37840 0.00000 11.55526 -0.001184 0.000000 0.002133
4.08825 1.92722 1.92738 0.358493 0.000000 -0.335512
4.08206 1.92722 9.66327 -0.005978 0.000000 -0.008301
4.08825 1.92722 5.78180 0.009187 0.000000 0.012093
4.01748 1.92722 13.63068 -0.000658 0.000000 -0.000190
6.81375 0.00000 0.00000 0.684674 0.000000 -0.819740
6.81375 0.00000 3.85442 0.016055 0.000000 0.132393
6.81851 0.00000 7.70404 0.001711 0.000000 0.000924
6.82940 0.00000 11.55526 -0.001184 0.000000 0.002133
9.53925 1.92722 1.92738 0.358493 0.000000 -0.335512
9.53306 1.92722 9.66327 -0.005978 0.000000 -0.008301
9.53925 1.92722 5.78180 0.009187 0.000000 0.012093
9.46848 1.92722 13.63068 -0.000658 0.000000 -0.000190
1.36275 3.85445 0.00000 0.684674 0.000000 -0.819740
1.36275 3.85445 3.85442 0.016055 0.000000 0.132393
1.36751 3.85445 7.70404 0.001711 0.000000 0.000924
1.37840 3.85445 11.55526 -0.001184 0.000000 0.002133
4.08825 5.78167 1.92738 0.358493 0.000000 -0.335512
4.08206 5.78167 9.66327 -0.005978 0.000000 -0.008301
4.08825 5.78167 5.78180 0.009187 0.000000 0.012093
4.01748 5.78167 13.63068 -0.000658 0.000000 -0.000190
6.81375 3.85445 0.00000 0.684674 0.000000 -0.819740
6.81375 3.85445 3.85442 0.016055 0.000000 0.132393
6.81851 3.85445 7.70404 0.001711 0.000000 0.000924
6.82940 3.85445 11.55526 -0.001184 0.000000 0.002133
9.53925 5.78167 1.92738 0.358493 0.000000 -0.335512
9.53306 5.78167 9.66327 -0.005978 0.000000 -0.008301
9.53925 5.78167 5.78180 0.009187 0.000000 0.012093
9.46848 5.78167 13.63068 -0.000658 0.000000 -0.000190
-----------------------------------------------------------------------------------
total drift: 0.109643 0.000000 -0.080439

Re: force not converged

Posted: Thu Sep 12, 2024 6:58 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP