Dear WIEN2k users,As I can guess mini or PORT program works as: The program gets Energy ( and forces) of compound and positions of atoms which have forces.PORT program using these data provides next new positions related to atoms which have forces.using new generated struct file with new positions, the PORT program does a scf.Now, The program gets new energy of compound with new positions of atoms which have forces and produces next new positions.The PORT repeats the above steps till forces drops below for example 1 .
First questionAre the above steps correct? second questionHow does PORT produces equivalent positions related to new positions When the program want to generate the new struct file with new positions? Third questionWhen the positions of atom are as X=Y=Z, Does PORT program get only energy and for example X position or energy and (X,Y,Z) positions as input data? Because when (X=Y=Z) and PORT program get (X,Y,Z) as a input data may produces new positions as (Xn#Yn#Zn) which make error because (X=Y=Z). With best,Amir
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