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Why the Etotal has the parabola-function-relationship in respect to the increasment of the parameter *acell*?


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  • From: Hongyi Zhao <hongyi.zhao@gmail.com>
  • To: forum@abinit.org
  • Subject: Why the Etotal has the parabola-function-relationship in respect to the increasment of the parameter *acell*?
  • Date: Mon, 16 Apr 2007 17:51:06 +0800
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Hi all,

I am wondering Why the Etotal has the parabola-function-relationship in
respect to the increasment of the parameter *acell*? For detail of my
problem, I describe it as follows:

The input file for abinit is like this:

-----------------
ndtset 15
acell: 9.6 9.6 9.6
acell+ 0.1 0.1 0.1
kptopt 1
ngkpt 6 6 6
toldfe 1.0d-6
iscf 5
nstep 15
diemac 12.0
ecut 9.0
enunit 2
nband 5
ixc 1
typat 1 1
znucl 14
natom 2
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
xred 0.0 0.0 0.0
0.25 0.25 0.25
-----------------

Then, I find that the the Etotal has the parabola-function-relationship
in respect to the increasment of the parameter *acell*, in detail, the
Etotal will take its minimum vaule when the *acell* is about 10.2 bohr.
Dut to my poor theoretical background, I can't understand this
phenomena. Who can give me some hints on this thing?

Thanks in advance.

---
Hongyi Zhao
GnuPG DSA: 0xD108493B


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