[Open Babel] Conversion of VASP or quantum espresso files

[Brad Malone]

Hi Babel users,

I have been trying to convert from Quantum Espresso (PWSCF) format as well
as from VASP's POSCAR format into a format like *cif or *pdb but have had no
success. For example, when I try VASP it looks like:

***@lybica:~/test_babel$ babel -iPOSCAR POSCAR -opdb structure.pdb
0 molecules converted
2 audit log messages

and then the structure.pdb file is completely empty. The same thing happens
with Quantum Espresso files, although that's less unexpected since running
babel -H doesn't list Quantum Espresso as a suitable format (even though the
website claims the code can read these files).

Any idea what the problem might be? Thanks so much for the help!

Best,
Brad

[Geoffrey Hutchison]

and then the structure.pdb file is completely empty. The same thing happens with Quantum Espresso files, although that's less unexpected since running babel -H doesn't list Quantum Espresso as a suitable format (even though the website claims the code can read these files).

What version of Babel are you using?

babel -v
No output file or format spec!
Open Babel 2.3.0 -- Apr 21 2011 -- 12:24:58
Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
Try -H option for more information.

If you don't see PWSCF, you're probably using an old version. But it's also possible that our support for these formats is incomplete. Since I'm trying to finish up the 2.3.1 release, I'd appreciate any test files for PWSCF or VASP that you could send me.

Thanks,
-Geoff

[Brad Malone]

Hi Geoff,

Thanks for the reply. Looks like I'm using a slightly older version
(obtained via the Ubuntu 10.10 repositories).

babel -v
No output file or format spec!
Open Babel 2.2.3 -- Mar 7 2010 -- 03:47:42
Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
Try -H option for more information.

I downloaded the 2.3.0 version from the website and compiled it. I tried
converting a PWSCF file and it looks like it worked successfully. On the
other hand, a test POSCAR file did not work. I'll send you an email with it
in a second.

Best,
Brad

Post by Brad Malone
and then the structure.pdb file is completely empty. The same thing

happens with Quantum Espresso files, although that's less unexpected since
running babel -H doesn't list Quantum Espresso as a suitable format (even
though the website claims the code can read these files).
What version of Babel are you using?
babel -v
No output file or format spec!
Open Babel 2.3.0 -- Apr 21 2011 -- 12:24:58
Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
Try -H option for more information.
If you don't see PWSCF, you're probably using an old version. But it's also
possible that our support for these formats is incomplete. Since I'm trying
to finish up the 2.3.1 release, I'd appreciate any test files for PWSCF or
VASP that you could send me.
Thanks,
-Geoff