Dear QE users and developers,
Followed the instructions in the example directory, I successfully projected
pdos of CO/Cu100 onto molecular orbitals of the CO molecule. However, the
results are not satisfying because LUMO contributions to the pdos are too
small. Would you please help me check whether I made a correct input ?
Particularlly I don't know what's the meaning of the paremeters
"i_atmwfc_beg_full", "i_atmwfc_end_full", "i_atmwfc_beg_part",
"i_atmwfc_end_part"? How should I set those values?
&INPUTMOPDOS
xmlfile_full='ads.atomic_proj.xml'
i_atmwfc_beg_full=1,
i_atmwfc_end_full=7,
xmlfile_part='CO.atomic_proj.xml'
i_atmwfc_beg_part=1,
i_atmwfc_end_part=7,
i_bnd_beg_part=1,
i_bnd_end_part=7,
fileout ='ads_onto_CO'
ngauss=0,
degauss=0.01470,
DeltaE=0.02,
kresolveddos=.false.
/
Best Regards
Jibiao Li
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