QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on May 22, 2014, 12:53

Title: Export Mulliken population from bulk structure.
Post by: fangyongxinxi on May 22, 2014, 12:53

Dear Sir,

I calculated Mulliken population for a bulk structure with atk13 version, and follow the usage examples in manual (atk12 manual, P 285 ),
I want to get the Mulliken population for a atom (for example atom_id = 20), and get the bond population between two atoms(for example, atom20-atom21)

I used this script:
# #####################################
mulli = nlread(...)
print mulli.atom()[20]    
# or
print mulli.atom(20)[0]  # get the mulli for atom 20

print mulli.bond(20,21)  # get the mulli for atom 20-21
# #####################################

something wrong happend.  (the bond-population result seems ok, but the population for atom is wrong)
so, my question is: what's wrong with my script?





Thanks
Yong Fang
2014-5-22

Title: Re: Export Mulliken population from bulk structure.
Post by: Anders Blom on May 22, 2014, 14:40

Any chance we can see the actual numbers, or do we need to guess them?
Why do you think they are wrong?