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{Spam?} Lattice optimization

From: "#TAO JUNGUANG#" <TAOJ0003@ntu.edu.sg>
To: <forum@abinit.org>
Subject: {Spam?} Lattice optimization
Date: Mon, 30 Apr 2007 20:45:45 +0800

When I optimize my rutile tio2 structure use the procedure I mentioned previously. The result looks very strange.

The figure below is the Etotal/Hartree vs the a/Angstrom, while keep c/a fixed as experimental value. The total energy minimized at reasonable value. But, is the curve supposed to be smooth, because I got a smooth one when using other software like pwscf.

I think maybe it’s the pseudopotential, because at beginning, when I use other ones, I can not even get something like this. The pseudopotential I used is o-ps.abinit.paw.lda.nocore and ti-ps.abinit.paw.lda( sorry the files is too large to attach), can any one give some comments?

{Spam?} Lattice optimization, #TAO JUNGUANG#, 04/30/2007