Fix a bug that cannot read multiline phonon bands

MineralsCloud / qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

https://mineralscloud.github.io/qha/

GNU General Public License v3.0

27 stars 13 forks source link

Fix a bug that cannot read multiline phonon bands #62

Closed singularitti closed 5 years ago

singularitti commented 5 years ago

The FromQEOutput.read_frequency_file method cannot read multiline phonon bands. If a crystal has more than 2 atoms, the matdyn.x output files (something.freq) will have multi-lines for each q-point, with 6 columns each line. The current version of qha cannot deal with this. This fix is for that.

Proposed Changes

Now FromQEOutput.read_frequency_file can read more than one line of phonon bands, each line contains 6 columns of phonon frequencies.
Add some more detailed logging information.

tianqin91 commented 5 years ago

I think we can get rid of the warning part about different of kpoints used, there are slightly different for most of the system in different pressures, due to the cell size can change quite a lot which affects the q points in cartesian coordination.

singularitti commented 5 years ago

I think we can get rid of the warning part about different of kpoints used, there are slightly different for most of the system in different pressures, due to the cell size can change quite a lot which affects the q points in cartesian coordination.

Let's just keep it. It's better to let users know what they are doing rather than hide the information.

singularitti commented 5 years ago

Please merge if this PR is OK. @tianqin91