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ttadano
Ab initio simulator for thermal transport and lattice anharmonicity
Dear Tadano, I have just come across alamode, and you mentioned, `Anharmonic force constants up to sixth-order were calculated by applying the compressive sensing approach to the training datasets generated...
Hi, I run the displace.py by "python ~/alamode-1.1.0/tools/displace.py --VASP POSCAR -md vasprun.xml -e 1001:6000:50 --random --mag 0.04 --prefix disp_aimd+random_", while the error occurred as shown in the following: "Usage: displace.py...
Dear All, Can I ask a question about the construction of the dynamical matrix with the force constant matrix? To compute the thermal transmission coefficient with non-equilibrium green function (NEGF)...
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]...
is.xu and element.xu modes are added and displacement is forced to [-0.5,0.5] assuming that it is [-0.5,0.5) in interface/LAMMPS to fit aiida-lammps.
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 developer, I compiled the latest alamode, but I got an error: ``` make: Warning: File `writer.cpp' has modification time 35371 s in the future icpc -O2 -xHOST -qopenmp -std=c++11...
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...