neb calculation under high pressure
Posted: Wed Nov 28, 2007 2:02 am
Hi,I want to make a NEB calculation under high pressure,and there ara some questions;
1 IS there only one way to set the external pressure by seting lattice constants? whether the PSTRESS tag can be used or not?
2 Once we set a external pressure, does it mean that the tag ISIF can not be set to 3 to do any volume relaxation? There is abourt 10 percent error between energy barrier with and without volume relaxation at ambient pressure.
Thank you in advance!
1 IS there only one way to set the external pressure by seting lattice constants? whether the PSTRESS tag can be used or not?
2 Once we set a external pressure, does it mean that the tag ISIF can not be set to 3 to do any volume relaxation? There is abourt 10 percent error between energy barrier with and without volume relaxation at ambient pressure.
Thank you in advance!