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Re: Re: [abinit-forum] phonon dispersion in ZrO2


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  • From: <ilukacevic@fizika.unios.hr>
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] phonon dispersion in ZrO2
  • Date: Mon, 18 Jan 2010 12:25:03 +0100 (CET)

Dear Pascal and prof. Gonze,

I have tried your suggestions (changed tolvrs in DSs 4-17 and use anaddb input
from tests/v2/Input/t22.ddb.in.gz), but with no success. The 2nd derivations
do
not change significantly (ie. the phonon frequencies) with increased tolvrs.

I am dried out of ideas how to reproduce the results from the PRL article. I
can (for any case) send again (in the attachment) the inputs I used (and
xmgrace plot). The psudos are the same and I used even better ecut and k-point
mesh. I don't receive any warnings in the output file during these calcs,
except

Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 1.0624706248 0.0000000000
1 2 0.5312353124 0.0000000000
1 3 0.5312353124 0.0000000000
2 1 0.5312353124 0.0000000000
2 2 1.0624706248 0.0000000000
2 3 0.5312353124 0.0000000000
3 1 0.5312353124 0.0000000000
3 2 0.5312353124 0.0000000000
3 3 1.0624706248 0.0000000000

WARNING : Localization tensor in reciprocal space incomplete,
transformation to cartesian coordinates may be wrong.

in DS 2.


I am very grateful for any response.

Thank you!

Yours

Igor Lukacevic



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