how to use dosanalyze on selected atoms
Posted: Tue Oct 12, 2010 10:59 am
Hi,
Can someone tell me how to find the d-band center of selected atoms using the dosanalyse.pl script. After splitting all the atoms using the split_dos script, I typed dosanalyze.pl DOS1 DOS2 a, I get an error. IS it possible to select atoms and find the d-band center?
Kemi
Can someone tell me how to find the d-band center of selected atoms using the dosanalyse.pl script. After splitting all the atoms using the split_dos script, I typed dosanalyze.pl DOS1 DOS2 a, I get an error. IS it possible to select atoms and find the d-band center?
Kemi