geometry optimized and elastic constants calculation

nannan · Post by **nannan** » Thu Jul 18, 2013 5:33 am

Hello there,
There are two questions confused me for a long time. First, I want to get the optimized geometry of single crystal. A topic about the relationship about temperature and parameter of crystal, someone give the answer which is in the tutorial RF2 and the key variable was thmflag. So is that mean I can get the structure under the different temperature?
The second one is that when I calculated the elastic constants, the warning was that not all the atoms in the direction of the perturbation. And it is not symmetry enough to calculate.
Thanks!
Best wishes!
nannan