Author Topic: No charge value when run the Mulliken population  (Read 1282 times)

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Offline IzzatiShahirah

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No charge value when run the Mulliken population
« on: March 13, 2018, 09:34 »
Why there is no charge value when I run the Mulliken population at any positions of gas molecule towards the phosphorene layer?

Position of gas molecule: on top of the phosphorene layer (1. above the bond ; 2. above the atom)

Offline Jess Wellendorff

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Re: No charge value when run the Mulliken population
« Reply #1 on: March 14, 2018, 14:23 »
Your attachment does not indicate any problems. Please supply a script and a log file that indicates a problem.

Offline IzzatiShahirah

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Re: No charge value when run the Mulliken population
« Reply #2 on: March 18, 2018, 08:43 »
This is the list of value obtained

Offline Jess Wellendorff

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Re: No charge value when run the Mulliken population
« Reply #3 on: March 22, 2018, 13:02 »
From your log file it does not appear that you have run a Mulliken Population analysis: You do a non-selfconsistent Huckel calculation, then TotalEnergy, Bandstructure, and DensityOfStates analysis. However, the calculator log shows you that the occupation (DM) on P and N atoms is 5, and on H atoms it is 1.