Dear users and developers,
I was having trouble running a calculation. I found a workaround, but either I am making a mistake somewhere else (likely), or the code does something unintended (less likely).
Typically when running EPW I first do it in steps. First the wannierization, check it, then do interpolation, then run the Migdal-Eliashberg part, and finally re-run the code just to get the phonon self-energy along a select path. This time the code worked fine until the Eliashberg part, but when re-started with phonselfen = .true. I got that all the linewidths are zero, which couldn't be.
It was unsurprising considering that in the standard output I had
DOS = -0.000000 states/spin/eV/Unit Cell at Ef= 0.000000 eV
Despite the code correctly recognizing that the Fermi energy of the coarse grid was ~8.3 eV
For reference, in the Eliashberg part I had:
DOS(states/spin/eV/Unit Cell) = 2.9165175653E+00
I found a workaround by directly enforcing the fine-mesh Fermi energy when I restart the calculation to get the phonon selfernergy, i.e.
efermi_read = .true.
fermi_energy = 8.296993
Which returned the right DOS and in general a sensible result.
But it doesn't feel like a very elegant solution. Any ideas on what can cause this?
ps. I cannot share the input files publicly right now
Thanks for all your hard work,
Simone Di Cataldo
Sapienza University of Rome
Wrong Fermi energy in restart?
Moderator: stiwari
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- Posts: 4
- Joined: Tue Jan 19, 2021 4:11 pm
- Affiliation: Sapienza University of Rome
Re: Wrong Fermi energy in restart?
Hi Simone,
There is nothing wrong with setting efermi_read = .true. However, when using the fine grid Fermi level, I couldn't reproduce the issue you mentioned regarding the zero DOS or zero Fermi level. Could you please confirm which version of EPW you are using?
Regards,
Shashi
There is nothing wrong with setting efermi_read = .true. However, when using the fine grid Fermi level, I couldn't reproduce the issue you mentioned regarding the zero DOS or zero Fermi level. Could you please confirm which version of EPW you are using?
Regards,
Shashi
Re: Wrong Fermi energy in restart?
Dear Simone,
In addition to Shashi's question, please check again that efermi_read has been correctly set. In particular, in your input file used for calculations where the DOS was not computed correctly, was efermi_read set to false? The default value is false, so it will be false if not specified. However, if efermi_read is set to true but fermi_energy is left unspecified, the DOS will be calculated assuming fermi_energy = 0.0 eV.
Best regards,
Hitoshi
In addition to Shashi's question, please check again that efermi_read has been correctly set. In particular, in your input file used for calculations where the DOS was not computed correctly, was efermi_read set to false? The default value is false, so it will be false if not specified. However, if efermi_read is set to true but fermi_energy is left unspecified, the DOS will be calculated assuming fermi_energy = 0.0 eV.
Best regards,
Hitoshi