QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Kengo on December 15, 2016, 08:42

Title: External potential
Post by: Kengo on December 15, 2016, 08:42

Hello,

I have a question for external potential module.
I calculated external potential(Vext) of  carbon nanotubes like attached picture
by DET code(GGA). However,  the value of Vext is 0eV at all area.
Please tell me why potential value from carbon atoms became 0eV?

Thanks in advance

Title: Re: External potential
Post by: Petr Khomyakov on December 15, 2016, 10:37

Could you enclose the ATK python script and log file for your calculation?

Title: Re: External potential
Post by: Kengo on December 15, 2016, 10:45

Thank you for your quick reply.
I attached calculation file.
please confirm it.

Title: Re: External potential
Post by: Petr Khomyakov on December 15, 2016, 12:59

Please have a look at Notes about the external potential in ATK in the manual at http://docs.quantumwise.com/manuals/Types/ExternalPotential/ExternalPotential.html. Why would you expect any non-zero external potential for your bulk system? It has no electrodes and no gates.