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From: Dr. Ravi Chinnappan <ravichinnappans@gm...>  20130613 09:18:03
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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 
From: Atsushi Togo <atz.togo@gm...>  20130613 12:20:14

Hi, What is your question? Togo On Thu, Jun 13, 2013 at 6:17 PM, Dr. Ravi Chinnappan <ravichinnappans@...> 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/windowsdev2dev > _______________________________________________ > Phonopyusers mailing list > Phonopyusers@... > https://lists.sourceforge.net/lists/listinfo/phonopyusers >  Atsushi Togo http://atztogo.github.com/ atz.togo@... 
From: Atsushi Togo <atz.togo@gm...>  20130614 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 <ravichinnappans@...> 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 <atz.togo@...> wrote: >> >> Hi, >> >> What is your question? >> >> Togo >> >> On Thu, Jun 13, 2013 at 6:17 PM, Dr. Ravi Chinnappan >> <ravichinnappans@...> 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/windowsdev2dev >> > _______________________________________________ >> > Phonopyusers mailing list >> > Phonopyusers@... >> > https://lists.sourceforge.net/lists/listinfo/phonopyusers >> > >> >> >> >>  >> Atsushi Togo >> http://atztogo.github.com/ >> atz.togo@... > >  Atsushi Togo http://atztogo.github.com/ atz.togo@... 
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