QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on November 28, 2019, 11:08

Title: spin-polarized calculation with HSE06
Post by: ramkrishna on November 28, 2019, 11:08

Hello,
Is it not possible to do spin-polarization calculations with HSE06? We have tried several ways (different pseudopotentials, cutoff, broadening, etc) for spin-polarized calculations, however, each time it is producing unpolarized bandstructure, whereas the LCAO SGGA is producing spin-polarized bands. I will really appreciate it if you kindly advise me modifying the scripts so that we can get spin-polarized bands under HSE06. We are currently using quantumATK P2019.3  version.

Thanks
Ramkrishna

 

Title: Re: spin-polarized calculation with HSE06
Post by: Petr Khomyakov on November 28, 2019, 12:10

Please could you attach the script and related log-file?

Title: Re: spin-polarized calculation with HSE06
Post by: ramkrishna on November 28, 2019, 14:11

Hi Petr,
If you don't mind, can I send you the scripts in your email?

Regards,
Ramkrishna

Title: Re: spin-polarized calculation with HSE06
Post by: Petr Khomyakov on November 29, 2019, 00:31

Please send it to quantumatk-support@synopsys.com.

Title: Re: spin-polarized calculation with HSE06
Post by: ramkrishna on November 29, 2019, 13:15

Hi Petr,
I have sent you the files to quantumatk-support@synopsys.com. Please check that.

Thanking you,
Ramkrishna

Title: Re: spin-polarized calculation with HSE06
Post by: Petr Khomyakov on November 29, 2019, 14:01

The files have been received.