Dear all,
Further to my previous email, here are some more details: I have been running tests for phonon calculations by splitting up the modes for each q-point using start_irr and last_irr input parameters (an example of the input file used for the Gamma-point is given below). I was able to obtain the correct frequencies at each q-point by collecting all data-file.xml.#iq.#irr files in one directory and running ph.x one last time. As a final step I was planning to run an electron-phonon calculation. The problem I encountered was that at the end of a phonon calculation performed as described above I do not have a correct deformation potential file (a different *.dv1 file is obtained depending on the start_irr and last_irr parameters). I noticed that for the calculation where last_irr is equal to the last irreducible representation the *.dv1 file has the same size as the one from a calculation performed over all representations at once. However, the electron-phonon parameters obtained using these two files are very different. Is there a way I could recover the correct deformation potential at the end of an irreducible-split phonon calculation? &inputph tr2_ph=1.0d-14, prefix='c', fildvscf='dv', amass(1)=12.011, outdir='./', fildyn='c.dyn', trans=.true., lnscf=.true., strart_irr=1, last_irr=3 / 0.000000000 0.000000000 0.000000000 Thank you for your help. Sheena Shah sheena.shah at materials.ox.ac.uk<mailto:Sheena.shah at materials.ox.ac.uk> University of Oxford -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100329/da886cef/attachment.htm
