Messages

31

General Questions and Answers / Regarding semiemperical calculator

« on: January 21, 2020, 17:24 »

In the semiemperical calculator I have found the option of k-point sampling. But whether in semiemperical calculation k-point sampling and mesh cutoff of convergence is necessary. Kindly suggest in this regard.

32

General Questions and Answers / Phonon transmission calculations error

« on: January 21, 2020, 17:08 »

I have executed one phonon transmission calculations but unfortunately the calculation encountered an error showing an error message saying  "DynamicalMatrix calculations often require a tighter tolerance than the default".