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 ...
Hi, I just outline the process how I would start a refinement of the magnetic structure - I will point you to: https://conference.sns.gov/event/22/page/5 where you can find the lecture notes for magnetic structure refinement. 1. Get the cif structure file from the ICSD and use cif to p ...
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 ...
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