geometry optimized and elastic constants calculation
Posted: 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
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