Thank you, Dr. Paulatto. Yes, I paid attention to your note, but the sentence " the second one [of the matrix elements] has the real part in a line and the imaginary in the next" confused me. My observation is like:
xx_Re, xx_Im, xy_Re xy_Im, xz_Re, xz_Im yx_Re, yx_Im, yy_Re .... So for a Cartisian pair, say xy, the real and imaginary parts neighbored, and not follow the matrix indices order, but just simply turn to a new row when the column hits 3. I don't know exactly what you wrote the second one of the matrix element refer to. I hope it means the same. And to every experienced d3.x users: If I want to calculate the phonon lifetime, one X point as in example14 is obviously not enough, I need a q point sampling. In this case, I know ph.x can do the job with the commands, e.g. ldisp= true q1=2 q2=2 q3=2 But there is no hint about how to implement the same thing with d3.x followed the phonon calculation, I tried to erase the 0 0 1 in the end of d3 script for X point, but the code does not take the mutiple dyn's from phonon outcome and just crashes. I guess d3 still needs some input for q points, but seemingly there is no way to input more than one q point similar to ph.x. It can only accept one q point at the end of the script. I hope I am wrong, otherwise, if I have 100 q points, then I need to repeat for each point 100 times. Best, Tian On Thu, Dec 20, 2012 at 12:41 AM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > On 20 December 2012 06:21, Tian Lan <tianlan at caltech.edu> wrote: > >> It looks a little strange though written in this way, please confirm my >> conclusion. >> > > As I wrote in February: > > Yes, the second one [of the matrix elements] has the real part in a line > and the imaginary in the next... > > >> I am using a 4.2.1 version. >> > > There was a bug with pools up to a certain version, use the latest one > (and apply this fix: < > http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%2Fespresso%2FPHonon%2FPH%2Fsgam_ph.f90&r1=9630&r2=9724 > >) > > bests > > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Lan, Tian Ph.D. Candidate, Department of Applied Physics and Materials Science California Institute of Technology, Caltech M/C 138-78, Pasadena, CA, 91125 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121220/9d2ead30/attachment-0001.html
