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[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Tao Junguang,

You should have sent your input file, for us to comment correctly on that result.

Well, in the absence of that file ...

This effect might be due to the fact that you did not define ecutsm (well, you might

as well increase ecut to death and obtain something smooth, but a small ecutsm 

will do the work).

If you indeed forgot to define ecutsm, you should follow lesson 3 of the tutorial, where the way to obtain

the lattice parameter is explained in detail. 

Best,

Xavier

On 30 Apr 2007, at 14:45, #TAO JUNGUANG# wrote:

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?

 

 

 

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