In data 29 giugno 2009 alle ore 17:15:26, Dimpy Sharma <dimpy.sharma at tyndall.ie> ha scritto: > I want to calculate stress for a system using quantum espresso, I know > that setting tstress=true in the first namelist $ control,
Dear Dimpy, that's all you need to do. If you set tstress=.true. the stress tensor will be computed and printed, no matter the kind of calculation. If you are doin a variable-cell optimization (vc-md or vc-relax) it will than be used to optimize the cell, otherwise it will just be printed and ignored. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
