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Some Suggestions about new version
Date: 2019/04/26 12:48
Name: Reza

Dear Developers,
Some suggestions about future versions of OPENMX:

1- Due to its LCAO based basis sets, it is possible to develop the code to be used in Zero-dimensional. In 3D codes one should use large vacuum box to run a cluster, and this subject waste the CPU-time.

2- NBO analyses such as Donor-Acceptor interactions (E(2)), CMO, and other features are highly requested in chemistry studies.OPENMX is the first code which use its own NPA for periodic systems. Gaussian for 3D compounds is very slow. VASP doesn't have any NBO code, and should be joined with other external codes.

3- QTAIM calculations are highly requested. ABINIT has some QTAIM features in it. Other codes should be linked with the other external codes.

4- PHONON calculations are needed for thermodynamic studies.

5- Viewer should be improved to show the dynamic of NEB calculations.

6- NEB calculations could be developed to contain CI-NEB and/or other versions.

7- Manual could be improved to contain all needed information for beginner users.

8- Hybrid methods needed.

and finally, FORUM is the only place that could guide new users specially. I think all questions and answers should be reviewed by an expert person.

Thanks for your fast DFT code.
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Re: Some Suggestions about new version ( No.1 )
Date: 2019/05/30 05:57
Name: Po-Hao Chang

In response to your 4. PHONON

If you are talking about frozen phonon calculation. You can use phonopy for siesta interface in the meantime. I have done it myself. All you have to do is just to extract forces from the output files.

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