[Phonopy-users] A question about qpoints.yaml file format
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From: Manh C. N. <nmc...@gm...> - 2012-07-19 14:15:07
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Hi Phonopy users,
I am a new user of phonopy and I am calculating phonon for some Si
structures.
One of my Si structure has negative phonon frequency so that I want to find
which phonon mode corresponding to that negative phonon to move the atom
along that mode to get the stable structure.
I calculated the eigenvector at some qpoint but I do not know how to read
the content of the output (qpoints.yaml).
Can anybody tell me the format of that file?
I copy part of that file here:
- q-position: [ 0.0000000, 0.0000000, 0.0000000 ]
q-point:
- # 1
frequency: -0.5749801735
eigenvector:
- # atom 1
- [ -0.04781894759525, 0.00000000000000 ]
- [ 0.00499345225978, 0.00000000000000 ]
- [ -0.49735663062392, 0.00000000000000 ]
- # atom 2
- [ 0.04781894759521, 0.00000000000000 ]
- [ -0.00499345225969, 0.00000000000000 ]
- [ -0.49735663062393, 0.00000000000000 ]
- # atom 3
- [ -0.00499345225975, 0.00000000000000 ]
- [ -0.04781894759520, 0.00000000000000 ]
- [ -0.49735663062395, 0.00000000000000 ]
Thanks,
--
Nguyen, Manh Cuong
Postdoctoral Research Associate
Ames Laboratory, US DOE
Department of Physics and Astronomy, Iowa State University
Ames, IA 50011, USA
Mobile: 515-441-6405
Email: nmc...@gm...
Homepage: http://mcnguyen.public.iastate.edu/
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