[Pw_forum] questions about computing the third order coupling tensor implemented by d3.x code

[Tian Lan]

Thank you Dr. Paulatto, for providing your post. After careful examination,
I think the matrix is written in a way like,

xx_Re, xx_Im, xy_Re
xy_Im, xz_Re, xz_Im
yx_Re, yx_Im, yy_Re
....

It looks a little strange though written in this way, please confirm my
conclusion.

I encounter a problem running d3 code with -npool, it seems that the
computation with the k points pool makes the wrong answer (I use 48 cores
and 4 npool), as shown in the output below for Si, it generally increases
the entries by one order compared with the reference. The scf and phonon
outcome is correct. On the other hand, if I only use the mpi parallellism
with no -npool assignment, the answer is correct, though it is not exactly
the same as the sample reference. I am using a 4.2.1 version.

----------------------------------------------------------------------
 Third derivative in cartesian axes

     q = (    0.000000000   0.000000000   0.000000000 )


            modo:    1

  1  1
      0.000000000000E+00      0.000000000000E+00      0.111022302463E-15
      0.000000000000E+00      0.111022302463E-15      0.000000000000E+00
      0.333066907388E-15      0.000000000000E+00     -0.111022302463E-15
      0.000000000000E+00      0.310803575349E+01      0.000000000000E+00
      0.111022302463E-15      0.000000000000E+00      0.310803575349E+01
      0.000000000000E+00      0.111022302463E-15      0.000000000000E+00
  1  2
     -0.666133814775E-15      0.000000000000E+00      0.666133814775E-15
      0.000000000000E+00     -0.777156117238E-15      0.000000000000E+00
      0.999200722163E-15      0.000000000000E+00      0.444089209850E-15
      0.000000000000E+00     -0.311062861334E+01      0.000000000000E+00
     -0.888178419700E-15      0.000000000000E+00     -0.311062861334E+01
      0.000000000000E+00     -0.777156117238E-15      0.000000000000E+00
  2  1
     -0.111022302463E-15      0.000000000000E+00     -0.111022302463E-15
      0.000000000000E+00      0.111022302463E-15      0.000000000000E+00
     -0.222044604925E-15      0.000000000000E+00     -0.333066907388E-15
      0.000000000000E+00     -0.311062861334E+01      0.000000000000E+00
     -0.111022302463E-15      0.000000000000E+00     -0.311062861334E+01
      0.000000000000E+00     -0.777156117238E-15      0.000000000000E+00
  2  2
     -0.222044604925E-15      0.000000000000E+00     -0.111022302463E-15
      0.000000000000E+00      0.000000000000E+00      0.000000000000E+00
     -0.777156117238E-15      0.000000000000E+00      0.333066907388E-15
      0.000000000000E+00      0.311062861334E+01      0.000000000000E+00
      0.333066907388E-15      0.000000000000E+00      0.311062861334E+01
      0.000000000000E+00     -0.444089209850E-15      0.000000000000E+00

            modo:    2
----------------------------------------------------------------

On Wed, Dec 19, 2012 at 1:17 AM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> Dear Tian,
> please see my post from February: <
> http://www.democritos.it/pipermail/pw_forum/2012-February/023255.html>
>
> best regards
>
>
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
> _______________________________________________
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>



-- 
Lan, Tian
Ph.D. Candidate, Department of Applied Physics and Materials Science
California Institute of Technology,
Caltech M/C 138-78, Pasadena, CA, 91125
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