[ase-users] writing atoms to trajectory file

[Ali Rafieefar]

Hi everyone,

I need to write many Atoms objects (having different chemical formula) to
the same trajectory file but I don't know how I can do it. I have tried
Pickletrajectory in write mode.

I had written the resulting Atoms objects from a volume scan (single point
calculations) into a trajectory file. When I extract the Atoms from the
file, I cannot write them back. Any idea? Error I get is "Bad Atomic
Numbers" or "Bad Number of Atoms" in different cases.

Please help!
Thanks
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