## phonopy-users

 [Phonopy-users] eigenvector magnitude From: Dr. Ravi Chinnappan - 2013-06-13 09:18:03 Attachments: Message as HTML Dear colleague, Phonopy prints eigenvectors in the convention of LAPACK (I could not figure out the format.) Example, eigenvector: - # atom 1 - [ 0.10630573560001, 0.00000000000000 ] - [ 0.01479375482754, -0.08722700835768 ] - [ -0.18748421813652, 0.19547525322525 ] I would like to map this eigenvector array to dx dy dz printed in the VASP OUTCAR and compute their magnitude. Above eigenvector corresponds to q=[0.0625, 0.0625, 0.0625]. For q=[0,0,0], phonopy prints eigenvector in the above format with (dx, dy, dz) as first column and (0, 0, 0) as second column. Please help me with this. Ravi
 Re: [Phonopy-users] eigenvector magnitude From: Atsushi Togo - 2013-06-13 12:20:14 Hi, What is your question? Togo On Thu, Jun 13, 2013 at 6:17 PM, Dr. Ravi Chinnappan wrote: > Dear colleague, > > Phonopy prints eigenvectors in the convention of LAPACK > (I could not figure out the format.) > Example, > eigenvector: > - # atom 1 > - [ 0.10630573560001, 0.00000000000000 ] > - [ 0.01479375482754, -0.08722700835768 ] > - [ -0.18748421813652, 0.19547525322525 ] > > I would like to map this eigenvector array to dx dy dz printed in the > VASP OUTCAR and compute their magnitude. Above eigenvector > corresponds to q=[0.0625, 0.0625, 0.0625]. For q=[0,0,0], phonopy > prints eigenvector in the above format with (dx, dy, dz) as first column > and (0, 0, 0) as second column. > > Please help me with this. > Ravi > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Windows: > > Build for Windows Store. > > http://p.sf.net/sfu/windows-dev2dev > _______________________________________________ > Phonopy-users mailing list > Phonopy-users@... > https://lists.sourceforge.net/lists/listinfo/phonopy-users > -- Atsushi Togo http://atztogo.github.com/ atz.togo@...
 Re: [Phonopy-users] eigenvector magnitude From: Atsushi Togo - 2013-06-14 07:01:34 To calculate norm of complex values, you have to take conjugate transpose (T*) of A So sqrt(A^{T*} * A) Togo On Fri, Jun 14, 2013 at 2:56 PM, Dr. Ravi Chinnappan wrote: > Sorry Dr Togo for repeated mails. > > Please verify me: > The 3x2 eigenvector array is actually of the form given below. > [ x + pi > y - qi > z - ri ] > (call this as A) > phonopy writes them in mesh.yaml in the following form: > [ x, p > y, -q > z, -r ] > > Please verify that the magnitude of the vector is determined by sqrt(A^T*A). > > Kind regards, > Ravi > > On Thu, Jun 13, 2013 at 5:44 PM, Atsushi Togo wrote: >> >> Hi, >> >> What is your question? >> >> Togo >> >> On Thu, Jun 13, 2013 at 6:17 PM, Dr. Ravi Chinnappan >> wrote: >> > Dear colleague, >> > >> > Phonopy prints eigenvectors in the convention of LAPACK >> > (I could not figure out the format.) >> > Example, >> > eigenvector: >> > - # atom 1 >> > - [ 0.10630573560001, 0.00000000000000 ] >> > - [ 0.01479375482754, -0.08722700835768 ] >> > - [ -0.18748421813652, 0.19547525322525 ] >> > >> > I would like to map this eigenvector array to dx dy dz printed in the >> > VASP OUTCAR and compute their magnitude. Above eigenvector >> > corresponds to q=[0.0625, 0.0625, 0.0625]. For q=[0,0,0], phonopy >> > prints eigenvector in the above format with (dx, dy, dz) as first column >> > and (0, 0, 0) as second column. >> > >> > Please help me with this. >> > Ravi >> > >> > ------------------------------------------------------------------------------ >> > This SF.net email is sponsored by Windows: >> > >> > Build for Windows Store. >> > >> > http://p.sf.net/sfu/windows-dev2dev >> > _______________________________________________ >> > Phonopy-users mailing list >> > Phonopy-users@... >> > https://lists.sourceforge.net/lists/listinfo/phonopy-users >> > >> >> >> >> -- >> Atsushi Togo >> http://atztogo.github.com/ >> atz.togo@... > > -- Atsushi Togo http://atztogo.github.com/ atz.togo@...