Author Topic: spin-polarized calculation with HSE06  (Read 89 times)

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Offline ramkrishna

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spin-polarized calculation with HSE06
« 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

 

Offline Petr Khomyakov

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Re: spin-polarized calculation with HSE06
« Reply #1 on: November 28, 2019, 12:10 »
Please could you attach the script and related log-file?

Offline ramkrishna

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Re: spin-polarized calculation with HSE06
« Reply #2 on: November 28, 2019, 14:11 »
Hi Petr,
If you don't mind, can I send you the scripts in your email?

Regards,
Ramkrishna

Offline Petr Khomyakov

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Re: spin-polarized calculation with HSE06
« Reply #3 on: November 29, 2019, 00:31 »
Please send it to quantumatk-support@synopsys.com.

Offline ramkrishna

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Re: spin-polarized calculation with HSE06
« Reply #4 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

Offline Petr Khomyakov

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Re: spin-polarized calculation with HSE06
« Reply #5 on: November 29, 2019, 14:01 »
The files have been received.