[QE-users] Error while parsing atomic position card

Stefano Baroni baroni at sissa.it
Tue Dec 29 13:59:43 CET 2020



> On 29 Dec 2020, at 09:41, Bhumika Longakshi <longakshi_bhumika at iitgn.ac.in> wrote:
> 
> Dear All,
> 
> I have been trying to do AIMD simulation but it is giving me an error message: Error while parsing atomic position card. I checked for the tabs. Still it's not working.
> 
> Below is the input script and the output message. Can you please help me with this? 
> 
> P.S. atomic positions are generated by MLIP(machine learning interatomic potential).

> Al  -0.011954    6.141899    6.156176
> Al  l2.055716    8.213606    6.14222


...

> ------------------------------------------------------------------------------------------------------------------------ 
> [eval_infix.c] A parsing error occurred
> helper string:
> l2.055716
> error code:   
> Error: invalid token: l
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