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- From: "waigen zhang" <waigen.zhang@gmail.com>
- To: forum@abinit.org
- Subject: results are case sensitive
- Date: Mon, 11 Jun 2007 10:27:27 -0400
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Hi,
Thanks for the reply for my last question.
Another problem is that I am getting some results(elastic constant) case sensitive for my material.I used the same structural geometry and same ecut,ngkpt,psp...,but each time the outcomes of elastic constants are quite different.BTW,I did the structural optimization and the optimized structure seems no problem before any calculation.
I notice that there is a warning in the output file
elast9 : WARNING - :
Acoustic sum rule violation met : the eigenvalues of accoustic mode
are too large at Gamma point
increase cutoff energy or k-points sampling.
The three eigenvalues are: 2.354541E-04 3.769631E-06 -9.936443E-05
and the elastic tensor from two different runs with same input parameters are
Elastic Tensor (relaxed ion) (unit:10^2GP):
(at fixed electric field boundary condition)
0.5479039 -0.2078001 0.4736602 0.0000000 -0.4454188 0.0000000
-0.2078002 -1.6226535 -0.1456602 0.0000000 -0.0503831 0.0000000
0.4736602 -0.1456602 -1.7632272 0.0000000 -0.8610705 0.0000000
0.0000000 0.0000000 0.0000000 -0.1100148 0.0000000 -0.0896016
-0.4454189 -0.0503831 -0.8610705 0.0000000 0.4057265 0.0000000
0.0000000 0.0000000 0.0000000 -0.0896016 0.0000000 -0.2808213
Elastic Tensor (relaxed ion) (unit:10^2GP):
(at fixed electric field boundary condition)
-2.4936683 -1.4720537 -0.7323263 0.0000000 0.4624234 0.0000000
-1.4720537 -3.5190605 -1.2099844 0.0000000 -0.3453437 0.0000000
-0.7323263 -1.2099843 -0.5868132 0.0000000 0.0348794 0.0000000
0.0000000 0.0000000 0.0000000 -1.1759601 0.0000000 -0.3877170
0.4624235 -0.3453437 0.0348793 0.0000000 -0.7692686 0.0000000
0.0000000 0.0000000 0.0000000 -0.3877171 0.0000000 -1.5326429
Attachment is the input file.Thanks for you suggestion.
Attachment:
telast_21.7GP.in
Description: Binary data
- results are case sensitive, waigen zhang, 06/11/2007
- Re: [abinit-forum] results are case sensitive, D. R. Hamann, 06/11/2007
- Re: [abinit-forum] results are case sensitive, waigen zhang, 06/11/2007
- Re: [abinit-forum] results are case sensitive, D. R. Hamann, 06/13/2007
- Re: [abinit-forum] results are case sensitive, D. R. Hamann, 06/13/2007
- Re: [abinit-forum] results are case sensitive, waigen zhang, 06/14/2007
- Re: [abinit-forum] results are case sensitive, waigen zhang, 06/14/2007
- Re: [abinit-forum] results are case sensitive, D. R. Hamann, 06/14/2007
- Re: [abinit-forum] results are case sensitive, waigen zhang, 06/14/2007
- Re: [abinit-forum] results are case sensitive, waigen zhang, 06/14/2007
- Re: [abinit-forum] results are case sensitive, D. R. Hamann, 06/13/2007
- Re: [abinit-forum] results are case sensitive, D. R. Hamann, 06/13/2007
- Re: [abinit-forum] results are case sensitive, waigen zhang, 06/11/2007
- Re: [abinit-forum] results are case sensitive, D. R. Hamann, 06/11/2007
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