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[abinit-forum] Inconsistent phonon frequency between out file and anaddb


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  • From: "Zhenhua Zeng" <myid520@163.com>
  • To: forum <forum@abinit.org>
  • Subject: [abinit-forum] Inconsistent phonon frequency between out file and anaddb
  • Date: Mon, 10 Nov 2008 10:41:19 +0800

Hello Everyone,

I'm callculating phonon of Pb(111) slab: 6 ML Pb with a vaccum about 12 \AA,
I found that
[1] the result printed out in the out file are not consistent with the
results of anaddb.
[2] I.e. the results in out file seem meaningless.

For example the phonon at gamma point:
out file(cm-1): 3.754035E+01 3.922919E+01 3.951580E+01 4.177673E+01 ....
anaddb (cm-1): almost zero almost zero almost zero about 1.0E+01 ....

anaddb gives three acoustic mode at gamma point, which seem more reasonable.
so two question there:
[1] where the inconsistent comes from?
[2] why anaddb can give a 'reasonable' result, even though frequencies in the
out file are so bad?

There seems have a statement that anaddb may give different result from
frequencies given in out file in the tutorial files, but i can not found it
anymore.
Did someone also pay attention on this statement?

key parameters are as following :
LDA_PP 82pb.4.hgh
ixc 1
ecut 20
ngkpt 12*12*1
tsmear 0.001
nline 20
tolmxf 5.0d-5 (for GS, the lattice constant is also fullly optimized with
this criteria)
tolvrs 1.0d-18 (for GS)
tolvrs 1.0d-8 (for RF)

These parameters are ok for the phonon calculation of bulk Pb.

Your helps are greatly appreciated!

Best Wishes
Zhenhua Zeng





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