[Pw_forum] Unreasonable results of Projected PDOS onto molecular orbitals
jibiaoli at foxmail.com
Wed Aug 23 13:26:13 CEST 2017
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?
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