[QE-users] NaN in output of alpha2f.x
Hire,Ajinkya C
ajinkya.hire at ufl.edu
Mon May 2 15:59:02 CEST 2022
Hello,
I am trying to calculate electron-phonon interaction coefficients using the optimized tetrahedron method in qe7.0.
I tried running the example at PHonon/examples/tetra_example/.
In the output of alpha2f.x, I get NaN for omega_ln and 0 for lambda (see below).
```
Program ALPHA2F v.7.0 starts on 28Apr2022 at 13:56:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
...
...
...
Writing a2F to a file aluminum.a2F.dat
Compute lambda and omega_ln from a2F to verify it.
lambda : 0.000000000000000E+000
omega_ln [Ry] : NaN
Compute lambda and omega_ln directly from omega_q and lambda_q
lambda : 0.334000000000000
omega_ln [Ryd] : 2.408181004917099E-003
omega_ln [THz] : 7.92253491785528
omega_ln [K] : 380.221708280190
For plotting T_c from the McMillan formula, please type
$ gnuplot aluminum.McMillan.gp
ALPHA2F : 0.20s CPU 0.32s WALL
This run was terminated on: 13:56:55 28Apr2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
```
The frequency column of 'a2f.dat' file looks good but the a2f column just has zeros in it.
I am not sure what is wrong.
I didn't see any warning in the output of self-consistent and phonon calculation.
I used the intel compiler (2019.1.144 version) and openmpi(4.0.3) to compile qe-7.0.
Regards,
Ajinkya Hire
Graduate Student
University of Florida
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220502/4351b327/attachment.html>
More information about the users
mailing list