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Is the tutorial wrong or me?


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  • From: jmlv@imr.ac.cn
  • To: forum@abinit.org
  • Subject: Is the tutorial wrong or me?
  • Date: Sun, 16 Apr 2006 12:49:33 +0200

Dear everyone,

I was trying step by step the examples in Tutorial #4: Aluminum, the bulk and
the surface. But I got a problem in the middle of it.

As we all know, the lattice constant of conventional unit cell for pure Al
metal is a=7.6524 Bohr(4.0495 Angstrom). So the lattice constant for its
primitive cell should be a*2^(-0.5)=5.4111 Bohr(2.8634 Angstrom).

However, in Tutorial 4.1-4.3, the primitive cell (1 atom in it) is obviously
used, yet acell is set to 7.60 Bohr - the value for conventional unit cell.
And surprisingly, the relaxed lattice constant is around 7.50 Bohr (for
conventional unit cell), not around 5.4 Bohr (for primitive cell).

Is there anything wrong with the tutorial? Or I just misunderstood something?
I was totally confused. Could anybody help me out here?

Thanks in advance.

Jianmin Lu, Ph.D.
Institute of Metal Research, Chinese Academy of Sciences.
72#, Wenhua Road, Shenyang, China.
E-mail:jmlv@imr.ac.cn


  • Is the tutorial wrong or me?, jmlv, 04/16/2006

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