Criteria to estimate the convergence of force
Posted: Thu Apr 15, 2010 2:07 am
Dear Gaeme,
I have performed a NEB run (actually still running), now I get a result of force values (the last iteraction), it is pasted as follows:
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00101 -0.00101 0.00000 0.000000 0.000000 0.000000
0.00080 0.01307 -0.01403 0.000000 0.000001 -0.000001
0.00077 -0.00077 0.00000 0.000000 0.000000 0.000000
-0.00101 -0.00101 0.00000 0.000000 0.000000 0.000000
-0.00078 -0.00101 0.00024 0.000000 0.000000 0.000000
-0.01304 0.01304 0.00000 -0.000001 0.000001 0.000000
0.00080 0.01307 0.01403 0.000000 0.000001 0.000001
-0.00078 -0.00078 0.00000 0.000000 0.000000 0.000000
0.00104 0.01285 0.01405 0.000000 0.000001 0.000001
-0.01282 0.01282 0.00000 -0.000001 0.000001 0.000000
0.00101 0.00101 0.00000 0.000000 0.000000 0.000000
-0.01287 -0.01310 -0.00022 -0.000001 -0.000001 0.000000
0.00078 0.00078 0.00000 0.000000 0.000000 0.000000
0.01310 0.01310 0.00000 0.000001 0.000001 0.000000
-0.00078 -0.00101 -0.00024 0.000000 0.000000 0.000000
-0.00101 -0.00078 0.00024 0.000000 0.000000 0.000000
0.01287 0.01287 0.00000 0.000001 0.000001 0.000000
0.00104 0.01285 -0.01405 0.000000 0.000001 -0.000001
-0.00101 0.00101 0.00000 0.000000 0.000000 0.000000
0.01285 0.00104 0.01405 0.000001 0.000000 0.000001
0.70487 0.70487 0.00000 0.000041 0.000041 0.000000
-0.01287 -0.01310 0.00022 -0.000001 -0.000001 0.000000
-0.00077 0.00077 0.00000 0.000000 0.000000 0.000000
-0.01310 -0.01287 -0.00022 -0.000001 -0.000001 0.000000
-0.00101 -0.00078 -0.00024 0.000000 0.000000 0.000000
0.01304 -0.01304 0.00000 0.000001 -0.000001 0.000000
0.01285 0.00104 -0.01405 0.000001 0.000000 -0.000001
0.01307 0.00080 -0.01403 0.000001 0.000000 -0.000001
0.01282 -0.01282 0.00000 0.000001 -0.000001 0.000000
-0.01310 -0.01287 0.00022 -0.000001 -0.000001 0.000000
0.01307 0.00080 0.01403 0.000001 0.000000 0.000001
-----------------------------------------------------------------------------------
CHAIN + TOTAL (eV/Angst)
----------------------------------------------
-0.00889 0.01138 0.00000
-0.00289 0.00040 0.00327
0.00884 -0.01135 0.00000
0.00537 0.00537 0.00000
0.00047 -0.00047 0.01706
0.01445 -0.02031 0.00000
-0.00289 0.00040 -0.00327
-0.00538 -0.00538 0.00000
0.00288 -0.00039 0.00329
-0.01448 0.02035 0.00000
-0.01192 -0.01192 0.00000
-0.00411 0.00413 -0.01645
0.01191 0.01191 0.00000
-0.00908 -0.00908 0.00000
0.00047 -0.00047 -0.01706
-0.00047 0.00047 0.01706
0.00912 0.00912 0.00000
0.00288 -0.00039 -0.00329
0.01138 -0.00889 0.00000
-0.00039 0.00288 0.00329
0.00000 0.00000 0.00000
-0.00411 0.00413 0.01645
-0.01135 0.00884 0.00000
0.00413 -0.00411 -0.01645
-0.00047 0.00047 -0.01706
-0.02031 0.01445 0.00000
-0.00039 0.00288 -0.00329
0.00040 -0.00289 0.00327
0.02035 -0.01448 0.00000
0.00413 -0.00411 0.01645
0.00040 -0.00289 -0.00327
----------------------------------------------
should it be converged? So how to decide whether it is converged from the above result?
I have performed a NEB run (actually still running), now I get a result of force values (the last iteraction), it is pasted as follows:
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00101 -0.00101 0.00000 0.000000 0.000000 0.000000
0.00080 0.01307 -0.01403 0.000000 0.000001 -0.000001
0.00077 -0.00077 0.00000 0.000000 0.000000 0.000000
-0.00101 -0.00101 0.00000 0.000000 0.000000 0.000000
-0.00078 -0.00101 0.00024 0.000000 0.000000 0.000000
-0.01304 0.01304 0.00000 -0.000001 0.000001 0.000000
0.00080 0.01307 0.01403 0.000000 0.000001 0.000001
-0.00078 -0.00078 0.00000 0.000000 0.000000 0.000000
0.00104 0.01285 0.01405 0.000000 0.000001 0.000001
-0.01282 0.01282 0.00000 -0.000001 0.000001 0.000000
0.00101 0.00101 0.00000 0.000000 0.000000 0.000000
-0.01287 -0.01310 -0.00022 -0.000001 -0.000001 0.000000
0.00078 0.00078 0.00000 0.000000 0.000000 0.000000
0.01310 0.01310 0.00000 0.000001 0.000001 0.000000
-0.00078 -0.00101 -0.00024 0.000000 0.000000 0.000000
-0.00101 -0.00078 0.00024 0.000000 0.000000 0.000000
0.01287 0.01287 0.00000 0.000001 0.000001 0.000000
0.00104 0.01285 -0.01405 0.000000 0.000001 -0.000001
-0.00101 0.00101 0.00000 0.000000 0.000000 0.000000
0.01285 0.00104 0.01405 0.000001 0.000000 0.000001
0.70487 0.70487 0.00000 0.000041 0.000041 0.000000
-0.01287 -0.01310 0.00022 -0.000001 -0.000001 0.000000
-0.00077 0.00077 0.00000 0.000000 0.000000 0.000000
-0.01310 -0.01287 -0.00022 -0.000001 -0.000001 0.000000
-0.00101 -0.00078 -0.00024 0.000000 0.000000 0.000000
0.01304 -0.01304 0.00000 0.000001 -0.000001 0.000000
0.01285 0.00104 -0.01405 0.000001 0.000000 -0.000001
0.01307 0.00080 -0.01403 0.000001 0.000000 -0.000001
0.01282 -0.01282 0.00000 0.000001 -0.000001 0.000000
-0.01310 -0.01287 0.00022 -0.000001 -0.000001 0.000000
0.01307 0.00080 0.01403 0.000001 0.000000 0.000001
-----------------------------------------------------------------------------------
CHAIN + TOTAL (eV/Angst)
----------------------------------------------
-0.00889 0.01138 0.00000
-0.00289 0.00040 0.00327
0.00884 -0.01135 0.00000
0.00537 0.00537 0.00000
0.00047 -0.00047 0.01706
0.01445 -0.02031 0.00000
-0.00289 0.00040 -0.00327
-0.00538 -0.00538 0.00000
0.00288 -0.00039 0.00329
-0.01448 0.02035 0.00000
-0.01192 -0.01192 0.00000
-0.00411 0.00413 -0.01645
0.01191 0.01191 0.00000
-0.00908 -0.00908 0.00000
0.00047 -0.00047 -0.01706
-0.00047 0.00047 0.01706
0.00912 0.00912 0.00000
0.00288 -0.00039 -0.00329
0.01138 -0.00889 0.00000
-0.00039 0.00288 0.00329
0.00000 0.00000 0.00000
-0.00411 0.00413 0.01645
-0.01135 0.00884 0.00000
0.00413 -0.00411 -0.01645
-0.00047 0.00047 -0.01706
-0.02031 0.01445 0.00000
-0.00039 0.00288 -0.00329
0.00040 -0.00289 0.00327
0.02035 -0.01448 0.00000
0.00413 -0.00411 0.01645
0.00040 -0.00289 -0.00327
----------------------------------------------
should it be converged? So how to decide whether it is converged from the above result?