QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Keep on October 24, 2019, 05:11

Title: Problem of the wave functions of MPSH analysis
Post by: Keep on October 24, 2019, 05:11

The spatial distribution of the MPSH wave function shown in VNL is the real part or the imaginary part of the wave function? When we export the cube, we choose the real part, and the discovery shown in VESTA is not the same as VNL.
Thanks.

Title: Re: Problem of the wave functions of MPSH analysis
Post by: Petr Khomyakov on October 25, 2019, 11:56

Which version of QuantumATK are you using?

Title: Re: Problem of the wave functions of MPSH analysis
Post by: Keep on October 26, 2019, 03:33

Dear Khomyakov,

The version of QuantumATK that I used is 2015.1

With best regards,

Keep

Title: Re: Problem of the wave functions of MPSH analysis
Post by: Petr Khomyakov on October 26, 2019, 22:00

This version is no longer supported. The MPSH states can be visualized in the VNL GUI. We do not support external software such as VESTA.

Title: Re: Problem of the wave functions of MPSH analysis
Post by: Keep on October 27, 2019, 03:37

Dear Khomyakov,

Now, we all use VNL to see MPSH states. So I want to now the MPSH states visualized in the VNL GUI  is the real part or the imaginary part of the wave function?

With best regards,

Keep

Title: Re: Problem of the wave functions of MPSH analysis
Post by: Petr Khomyakov on October 29, 2019, 11:47

Wave functions for MPSH states are real functions, not complex.

Title: Re: Problem of the wave functions of MPSH analysis
Post by: Keep on October 30, 2019, 02:45

Thank you very much!