Dear Sridhar, Thank you very much for your explanation regarding the error.
It helped me a lot. Thank you. On Sun, Jun 1, 2014 at 9:48 AM, Sridhar Sadasivam <sridhu88 at gmail.com> wrote: > If you want to compute electron-phonon interaction for a phonon of > wavevector q, you will need electron wavefunctions at k and k+q. Thus your > grid for scf should always be a multiple of your q-point grid for phonon > calculations. Since 8 is a multiple of 2 and 4 but not 6, you are getting > this error. Hope that helps. > Sridhar > Purdue University > > > On Sun, Jun 1, 2014 at 9:36 AM, Peram sreenivasa reddy < > peramsreenivas at gmail.com> wrote: > >> Dear Pwscf, >> >> >> In my phonon calculations i got some error. >> >> For nq1=2, nq2=2, nq3=2 and nq1=4, nq2=4, nq3=4 i did not get any errors. >> >> But for nq1=6, nq2=6, nq3=6 grid i got the bellow error. >> >> Diagonalizing the dynamical matrix >> >> q = ( -0.166666667 0.166666667 -0.166666667 ) >> >> >> ************************************************************************** >> omega( 1) = 1.218152 [THz] = 40.633179 [cm-1] >> omega( 2) = 1.218152 [THz] = 40.633179 [cm-1] >> omega( 3) = 2.760322 [THz] = 92.074433 [cm-1] >> omega( 4) = 3.157206 [THz] = 105.313054 [cm-1] >> omega( 5) = 3.157206 [THz] = 105.313054 [cm-1] >> omega( 6) = 3.160843 [THz] = 105.434373 [cm-1] >> omega( 7) = 6.119555 [THz] = 204.126381 [cm-1] >> omega( 8) = 6.129602 [THz] = 204.461528 [cm-1] >> omega( 9) = 6.129602 [THz] = 204.461528 [cm-1] >> omega(10) = 9.495441 [THz] = 316.733825 [cm-1] >> omega(11) = 9.521102 [THz] = 317.589790 [cm-1] >> omega(12) = 9.521102 [THz] = 317.589790 [cm-1] >> >> ************************************************************************** >> >> Mode symmetry, C_3v (3m) point group: >> >> omega( 1 - 2) = 40.6 [cm-1] --> E L_3 >> omega( 3 - 3) = 92.1 [cm-1] --> A_1 L_1 >> omega( 4 - 5) = 105.3 [cm-1] --> E L_3 >> omega( 6 - 6) = 105.4 [cm-1] --> A_1 L_1 >> omega( 7 - 7) = 204.1 [cm-1] --> A_1 L_1 >> omega( 8 - 9) = 204.5 [cm-1] --> E L_3 >> omega( 10 - 10) = 316.7 [cm-1] --> A_1 L_1 >> omega( 11 - 12) = 317.6 [cm-1] --> E L_3 >> >> >> ************************************************************************** >> electron-phonon interaction ... >> >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> from elphsum : error # 3 >> q is not a vector in the dense grid >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> stopping ... >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> from elphsum : error # 3 >> q is not a vector in the dense grid >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> This error came after completing my first q point. >> >> >> Is this q grid is correct for the given k points mesh? >> >> Is it better to increase it to nq1=8, nq2=8, nq3=8. ? >> >> Thank you very much in advance. >> >> >> >> >> >> >> >> -- >> *P.V.SREENIVASA REDDY* >> >> *Research ScholarDepartment of Physics * >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *P.V.SREENIVASA REDDY* *Research Scholar Department of Physics * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140603/fdb41f3f/attachment.html
