force not converged
Posted: Tue May 24, 2016 5:47 pm
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
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