[QE-users] "Nan" in the output of epsilon.x code

Olga Sedelnikova o.sedelnikova at gmail.com
Sun Oct 7 06:45:38 CEST 2018


Dear  Colleagues,

Have somebody faced with "NaN" output in eps and eps files?
Firstly I did scf calculation, after that - nscf calculations with nosym
and noinv keys to generate uniform k-point grid. For nscf I used
occupations = 'tetrahedra', and epsilon routine was executed , but finally
it said
"The bulk xx plasmon frequency [eV] Iis:    Nan
    ..."
And the resultant epsi and epsr file contains 4 columns: the energy grid,
and "NaN NaN NaN"

May be the problem has arised from "terahedra" method I specified?
The task is quite big and the available cluster is quite weak amd beasy. So
I want to find the problem before put another long-run nscf calculations
with other parameters.

If using yambo for optics,what QE output files do I need ? (this program is
installed at the personal computer, so I need to copy files from cluster).
All save directory or plus wfc? or data-file.xml and charge-density.dat
files will be enough?

Hope to your kind help,
Olga Sedelnikova
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