Hello:
I encountered a difficult problem when I was doing molecular dynamics calculations. Some of the energy points suddenly changed greatly. I checked with VASP that the structure was stable. Could you give me some suggestions on how to solve this problem? The following is my input file, looking forward to your reply.
----------input.fdf-----
SolutionMethod diagon
LongOutput
SCFMustConverge
PAO.BasisSize DZP
MeshCutoff 250 Ry
DM.AllowExtrapolation F #df:T
TimeReversalSymmetryForKpoints F
MD.TypeOfRun verlet
MD.FinalTimeStep 1000
MD.LengthTimeStep 0.5 fs
MD.InitialTemperature 10 K
WriteMDHistory .true.
WriteCoorStep T
WriteMDXmol T
NumberOfAtoms 3
NumberOfSpecies 2
%block Chemical_Species_label
1 42 Mo
2 16 S
%endblock Chemical_Species_label
LatticeConstant 1.0 Ang
%block LatticeVectors
3.1820800000 0.0000000000 0.0000000000
-1.5910409619 2.7557615615 0.0000000000
0.0000000000 0.0000000000 19.6400000000
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
1.5910 0.9186 9.8649 1
-0.0000 1.8372 11.4190 2
-0.0000 1.8372 8.3095 2
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
12 0 0 0
0 12 0 0
0 0 1 0
%endblock kgrid_Monkhorst_Pack
-------siesta.MDE---------
445 7.80 -781.13684 -781.13482 172.224 -10.225
446 7.78 -781.13683 -781.13482 172.224 -10.234
447 7.12 -782.40406 -782.40222 172.224 -24.867
448 7.54 -781.13682 -781.13487 172.224 -10.185
449 7.51 -781.13681 -781.13487 172.224 -10.185
450 7.49 -781.13681 -781.13487 172.224 -10.169