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ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
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cartesian coordiates in the imput format #59

Open nim-hrkn opened 2 years ago

nim-hrkn commented 2 years ago

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 fractional coordiates, too. It looks that interface/OpenMX.py uses cartesian coordiates, but have you encountered any accuracy problems in cartesian coordiates?

ttadano commented 2 years ago

I have not encountered any accuracy problems in Cartesian coordinate. Currently, ALAMODE (alm binary) only accepts fractional coordinates, so I use the fractional coordinate also for the DFT codes. OpenMX is an exception; if the fractional coordinate is used, the positions are automatically moved back to the 0<=x<1 region in OpenMX. This behavior is not convenient for getting atomic displacements from *.out files created by OpenMX.