[Pw_forum] Unreasonable results of Projected PDOS onto molecular orbitals

[Jibiao Li]

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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