[Wien] BoltzTrap calculations at fixed temperature
Hannan.Sadek at uv.es
Hannan.Sadek at uv.es
Mon Jul 25 15:54:56 CEST 2016
Dear All,
If I want to calculate the transport coeffecient at a fixed temperature(300k for example), which way is correct to fix the value of the temperature(300k) in the case.intrans file or to make the calculation over a range of a temperature as usual(50-800k) and select the results corresponding to 300K from the case.trace file.
Also, What is the difference between the two methods?
Regards
Hannan
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