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Ab initio simulator for thermal transport and lattice anharmonicity
We try for various reasons but the main one is to check the calculations to generate fc constants using alm displacements and fc fitter but use them in both anphon...
Dear Dr. Tadano, Thanks for your awesome code development. I recently tried to calculate dielectric function of perovskite. I was successful to create effective 2nd order force constants using dfc2...
Hi! I use MPI + OpenMP hybrid parallelization to calculate the thermal conductivity on several nodes. But I found that only the CPU of the first node is running while...
ALAMODE aiida QE implrementation is placed in https://github.com/nim-hrkn/alamode_aiida. This is the alpha version, but you can run all the examples from the Si tutorial in the ALAMODE tutorial. Sorry that...
The error and warnig message doesn't start at the beginning of the line, so in the future, could I ask you to insert a new line and then output the...
For example, the ase module can write only ATOMIC_POSITIONS angstrom in the quantum espresso input format. In the examples, you use fractional coordinates to the unit cell vectors. interface/VASP.py uses...
Hi, I am trying to train the cubic scaling after performing VASP single point calculations for the 8485 structures predicted by my "cubic.pattern_ANHARM3" file. However, I am getting the following...
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...
There exists functions where global variables are used among functions in the stand alone programs, such as displace.py, extract.py and so on in tools/*.py. Their arguments are explictly added and...