QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: apearse on May 6, 2014, 21:11

Title: Unable to open POSCAR or CONTCAR files in the builder
Post by: apearse on May 6, 2014, 21:11: Hey all,

Really enjoying your software so far, but I'm having what is probably a simple issue with the builder.

I would like to open some POSCARs and CONTCARs in order to use your NEB image building tool, but I can't seem to open the files. It just tells me "error importing <file>". The example POSCAR works fine. What can I do here?

I've attached some relevant files- neither works.
Title: Re: Unable to open POSCAR or CONTCAR files in the builder
Post by: Umberto Martinez on May 6, 2014, 23:00: You should also have the POTCAR file in the same directory as the POSCARs/CONTCARs in order to read the atomic species.
However, in case you do not have the POTCAR the error message would be:
"The POSCAR file must be in a directory also containing a (zipped) POTCAR or OUTCAR file."

are you using 13.8.0 or 13.8.1? or an older version?
Title: Re: Unable to open POSCAR or CONTCAR files in the builder
Post by: apearse on May 7, 2014, 00:17: Quote from: Umberto Martinez on May 6, 2014, 23:00
You should also have the POTCAR file in the same directory as the POSCARs/CONTCARs in order to read the atomic species.
However, in case you do not have the POTCAR the error message would be:
"The POSCAR file must be in a directory also containing a (zipped) POTCAR or OUTCAR file."

are you using 13.8.0 or 13.8.1? or an older version?

This is version 13.8.1. It seems that putting the POTCAR in the same directory fixed the problem- I can open them now. However, that was definitely not the error message I recieved: "Error importing from file: <file>". The other message would have been much more helpful!

Thank you for the help.
Title: Re: Unable to open POSCAR or CONTCAR files in the builder
Post by: Umberto Martinez on May 7, 2014, 10:32: I agree, of course.
good feedback!
Title: Re: Unable to open POSCAR or CONTCAR files in the builder
Post by: Anders Blom on May 7, 2014, 15:34: Definitely agree. However, from ATK 2014 this file would open without the POTCAR, since the elements are listed in the POSCAR file itself.