Many Thanks for your reply. Sorry to trouble you but I have not not got the way by which I have to apply this command means from where I will startwhere I will make the changes. Could you please explain me in details. with regards Sonia Mehra
----- Original Message ---- From: Marcel Mohr <[EMAIL PROTECTED]> To: [email protected] Sent: Wednesday, 30 April, 2008 5:26:56 PM Subject: Re: [SIESTA-L] evs V curve 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 Meet people who discuss and share your passions. Go to http://in.promos.yahoo.com/groups/bestofyahoo/
