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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
- [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, pascal boulet, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, pascal boulet, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/16/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, pascal boulet, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, Xavier Gonze, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
- Re: Re: [abinit-forum] phonon dispersion in ZrO2, ilukacevic, 01/18/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, pascal boulet, 01/12/2010
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