Anharmonic Phonons are Heating Up The importance of anharmonicity in the atomic vibrations of crystalline materials has long been known, but the quantities involved have been prohibitively expensive to calculate from first-principles. It is now becoming possible to accurately predict properti ...
The invocation of thirdorder_espresso.py requires two files: 1) an input file of the unit cell with converged structural parameters. CONTROL calculation='scf', prefix='gaas', restart_mode='from_scratch', tstress=.tr ...
#Running thirdorder with VASP # 1. Prepare input files for vasp calculations. Any invocation of thirdorder_vasp.py requires a POSCAR file with a description of the unit cell to be present in the current directory. The script uses no other configuration files, and takes exactly five manda ...
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