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PSTRESS

Posted: Sat May 17, 2008 8:26 pm
by TAT
I want to know, Is there any other reason for that other than volume/cell shape problem using PSTRESS in MD run.
why would it be inappropriate to use PSTRESS with MD keeping into mind that I don't want to change the cell size/Volume. so again I would ask how would PSTRESS work then assuming I want to keep the volume fixed.

PSTRESS

Posted: Mon May 19, 2008 1:39 pm
by admin
The purpose of PSTRESS is to apply an external stress/pressure and to optimize the volume such that the converged volume corresponds to the equilibrium volume under that given pressure. Hence it is contradicting to keep the volume fixed and set PSTRESS.