<div>Dear Users,</div>
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<div>Sorry, I did the c/a ratio calculation.</div>
<div>but I have another question.</div>
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<div>I found this on the mailing things.</div>
<div>><i> Date: Wed, 14 Jan 2009 13:40:03 +0530<br></i>><i> From: <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">susanta.phy at gmail.com</a><br></i>><i> To: <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">wien at zeus.theochem.tuwien.ac.at</a><br>
</i>><i> Subject: Re: [Wien] optimize volume + min_lapw<br></i>><i> <br></i>><i> please do volume optimisation first depending upon your crystal <br></i>><i> structure, i.e. vary volume or c/a or whatever<br></i>><i> you like and then run scf and when it converges you ll find how much <br>
</i>><i> force in respective atom(s) and then you<br></i>><i> can decide the lattice to relax by running min -I -J "run_lapw -I -fc </i>><i> 1.0 -i 40.<br></i>><i> <br></i>><i> so far as i know you can't do both the job simultaneously, so optimise </i>><i> volume and get lattice constants and<br>
</i>><i> then you can force minimise by relaxing the lattice.<br></i></div>
<div>Is the order of doing this</div>
<div>1. StructGen </div>
<div>2. initialize calc.</div>
<div>3. optimize volume or/and c/a</div>
<div>4. run SCF</div>
<div>5. relaxation</div>
<div>????</div>
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<div>The mail above says that I can find how much force in respective atoms??? </div>
<div>I got an error after running "min -I -J "run_lapw -I -fc 1.0 -i 40""</div>
<div>The error says "Force - convergene not possible. Forces not present."</div>
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<div>Do I have to uncomment "runsp_lapw -ec 0.0001" and "min -I -J "run_lapw -I -fc 1.0 -i 40"" at the same time?</div>
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<div>When I do optimization and relaxation, are the calculated results saved automatically?</div>
<div>What is "# modify the save_lapw command" Do I have to use this to save the file? How do I modify this?</div>
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<div>All my best,</div>
<div>Jihoon Park</div>