I’m not an expert about el-ph calculations. However, if it were a calculation made by myself, I would never trust Tc values obtained after modifying by hand lambda.f90, even if they were perfectly reasonable.
el-ph calculations for sure require extremely well converged electron calculations as well as well extremely well converged phonon calculations. So I would go through the phonon calculation, understand why there are negative frequencies and, even once you have obtained all positive frequencies, understand whether or not they are converged. Giovanni > On 28 Jul 2017, at 13:26, Isaiah Moses <[email protected]> wrote: > > Thanks a lot, Dr Giovanni. > I appreciate your response. > We observed few values of frequencies to be negative. > Matdyn1 has few more with others having either the first or the first 2/3 to > be negative. > We set those to be zero, modifying lambda.f90 code. > > Could that be the problem? > > I've attached the input/output for lambda.x execution. Also matdyn1. > > There are 62-points and 33 irreps. > I appreciate your time. > > -- > Isaiah Abu Moses > Graduate Student, > Physics Department, > University of Ibadan, > Nigeria > <CyanoPh_lambda.in><CyanoPh_lambda.out><matdyn1>_______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.fisica.unina.it/~cantele
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