On Fri, 9 May 2008, Sonia Mehra wrote:
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.
1.) If you have specified lattice vectors and atomic cordinates relative to the lattice constant, you can vary the lattice constant in your calculations and do some CG calculations (MD.VariableCell F )
2.) Then after each calculation, you extract cell volume and total energy from the outputfile.
The commands I wrote in my last mail, are done from bash shell (under linux) and do semiautomatically what is written in step 2.)
Cheers Marcel
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 ____________________________________________________________________________________________________________________________________________________ Check out the all-new face of Yahoo! India. Click here.
