Hello On Wed, 30 Apr 2008, Sonia Mehra wrote:
I am working on MgO .Can anyone tell me how to plot e vs V curve .What all changes I have to make in MgO.fdf to get the curve.
I would vary lattice parameter in fdf file, and do n calculations.
after that enter in command line: grep "olume =" outputfiles grep "otal =" outputfiles and you get the cell volume and total energy. Slightly more elegant with bash programmint: for i in output* ; do vol=`grep "olume =" $i` ; en=`grep "otal =" $i` ; echo $i $vol $en ; done >vol_en.dat Cheers Marcel
