QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: IzzatiShahirah on March 13, 2018, 09:34

Title: No charge value when run the Mulliken population
Post by: IzzatiShahirah 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)

Title: Re: No charge value when run the Mulliken population
Post by: Jess Wellendorff 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.

Title: Re: No charge value when run the Mulliken population
Post by: IzzatiShahirah on March 18, 2018, 08:43

This is the list of value obtained

Title: Re: No charge value when run the Mulliken population
Post by: Jess Wellendorff 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.