Dear Quantum Espresso users,
I am using QE v 5.0.2 to calculate the Tc of MgB2. The job is done normally,
but I got one problem when ?I cheked the output file?mgb2.elph.out. The
occupation numbers of some k points are 'NaN'. I did the same job using QE v
5.1, all the 'NaN' become '0.'.
I'm sorry, I forgot to attach the input file.The output file is too big, so
only the input file is attached.
?From:?flying_lw at yeah.netDate:?2014-06-24?10:10To:?pw_forum at
pwscf.orgSubject:?[Pw_forum] Problem about occupation number in elph calculation
Dear Quantum Espresso users,
I
Dear Quantum Espresso users,
I am using QE v 5.0.2 to calculate the Tc of MgB2. The job is done normally,
but I got one problem when ?I cheked the el-ph calculation output
file?mgb2.elph.out. The occupation numbers of some k points are 'NaN', and the
others are normal. The normal occupatio
Dear Prof. Gianozzi,
Thanks for your reply. While you say the occupation numbers are not actually
used, do you mean that they have no effect to the integrated electron phonon
coupling coefficient? Or you mean the contribution from the k points that show
"NAN" occupation numbers are not cou
Dear all QE users,
I am using QE v 5.0.2 to calculate the Tc of MgB2. After the electron-phonon
calculation, lambda, omega_log and Tc were obtained by using lambda.x. But I'm
confused about the unit of omega_log in lambda.out, is the unit meV or cm-1 ?
or K?
Any help will be appreciated.
Dear all QE users,
I have some questions about ferromagnetic superconductivity calculations.
?1) Is the implementation of superconductivity only for S=0, i.e. Cooper pairs
with opposite spins ?
?2) What is the DOS at Fermi level, N(E_F) while there is spin polarization. In
this case there a
