Email (Optional)
No response
Problem
In QHACalc, we produce electronic energy vs. volume data as part of the QHA procedure. We should optionally write this out as an e-v.dat file. This would allow the user to reconstruct/update the QHA analysis via the qha-phonopy command-line utility without having to do any new MLIP calculations, as done here. We already have an option to write out the thermal property YAMLs.
Proposed Solution
Add an optional I/O flag to write out an e-v.dat file that is a plaintext file of the following format:
# cell volume (A^3) energy of cell (eV)
140.030000 -42.132246
144.500000 -42.600974
149.060000 -42.949142
153.720000 -43.188162
158.470000 -43.326751
163.320000 -43.375124
168.270000 -43.339884
173.320000 -43.230619
178.470000 -43.054343
183.720000 -42.817825
189.070000 -42.527932
Alternatives
No response
Code of Conduct
Email (Optional)
No response
Problem
In
QHACalc, we produce electronic energy vs. volume data as part of the QHA procedure. We should optionally write this out as ane-v.datfile. This would allow the user to reconstruct/update the QHA analysis via theqha-phonopycommand-line utility without having to do any new MLIP calculations, as done here. We already have an option to write out the thermal property YAMLs.Proposed Solution
Add an optional I/O flag to write out an
e-v.datfile that is a plaintext file of the following format:Alternatives
No response
Code of Conduct