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
pg-1.nscf.in
Description: Binary data
epsi.dat
Description: Binary data
eps
Description: Binary data
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