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Ca lattice constant
Date: 2012/07/24 08:28
Name: Sang

Dear Dr. Ozaki,

I problem in calculating equilibrium lattice constant of FCC Ca crystal

(I checked my compilation is OK with tests)

It seems to me that Ca pseudopotential and pseudo atomic orbital in DFT_DATA11 directory understimate lattice constant by ~10 %. (I tuned only lattice constant in "Cafcc_FS.dat" in "work" directory of openmx and see how the total energy changes).

Any idea to fix this problem?

Thanks,

Sang.

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Re: Ca lattice constant ( No.1 )
Date: 2012/07/25 00:27
Name: T.Ozaki

Hi,

If the compilation and calculation are properly done, the result should be the same
as that shown at
http://www.jaist.ac.jp/~t-ozaki/vps_pao2011/Ca/index.html

To check your result, could you show us values of the total energy at several lattice
constants?

Regards,

TO
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Re: Ca lattice constant ( No.2 )
Date: 2012/07/29 06:22
Name: Sang

Hi Dr. Ozaki,

My bad.

My compilation was problematic.

Now it works fine.

Thanks,

Sang.
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