[DFTB-Plus-User] problem with NEB calculation using DFTB+

malahmer at umbb.dz malahmer at umbb.dz
Mon Nov 4 10:29:37 CET 2013


dear dftb user's
i have tried to run NEB calculations using the comatsci toolkit utility
so i have installed this python code as indicated in the manual without any problem however when i have tried to use the pathprepare utility to prepare the input file for pastfarian i rencontred this problem:
i have used the next command:
/bin/pathprepare -t xyz -s 5 path.xyz

the run message was:
serial calculation of energies and forces
ReactionPath: maximum normal force criterion: 0.1 au
ReactionPath: maximum RMS normal force criterion: 0.1 au
ReactionPath: maximum number of iteration: 1 
reading input geometries
read 2 geometries
segmentation fault (core dumped)

the path.xyz has the next format:
3

H   0  0 0
H  1.0 0 0
H  5.0 0 0
3

H   0  0 0
H  4.0 0 0
H  5.0 0 0

so if any one has an idea concerning this problem let me know
best regards


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