[ase-users] writing atoms to trajectory file

[Jens Jørgen Mortensen]

Den 26-04-2013 13:05, Ali Rafieefar skrev:
> 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.

The Atoms objects written to a PickleTrajectory file must have exactly 
the same chemical formula (and same order).  So, you will not be able to 
use a single file.

We are working on a solution to this problem, but this work is still 
quite experimental.

You are welcome to describe in more detail what it is you are trying to 
do (send example code and full error message).

Jens Jørgen

> Please help!
> Thanks
>
>
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