Terumasa TADANO

At the gamma point, the dynamical matrix must satisfy the acoustic sum rule (ASR). However, when NONANALYTIC=3 is set, the ASR is broken even when the Born effective charges are...

Use HDF5 file format for force constants and other properties. - [x] Force constants (ALM) - [ ] (optional) scattering rates (ANPHON)

Create a supercell structure internally using the input primitive structure and transformation matrix. - [x] Generate supercell from primitive cell and transformation matrix. Take care with the ordering - [x]...

Niggli reduction

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To find the best G that minimizes |q+G|, we should use the Niggli reduction first. This will be particularly important for hexagonal lattice or other distorted lattice. https://scripts.iucr.org/cgi-bin/paper?sh5006

Implement iterative solution to BTE for high-kappa materials.

Dear Dr. Tadano, Is there a way to restart an ALM calculation after the constraints determination? We're calculating a large number of IFCs, and this part takes a lot of...