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DOS Gaussian smearing
Date: 2022/10/10 19:20
Name: Michele Amato   <michele.amato@u-psud.fr>

Dear all,
I have a question (maybe trivial) concerning the Gaussian smearing used in a DOS calculation. When the DosMain post-processing tool asks "Please input a value of Gaussian (double) (eV)", to which parameter does it refer to? Does this value correspond to 2*sigma (where sigma is the standard value of Gaussian distribution) or to simply sigma?

Thank you so much for your help!

Cheers,
Michele
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Re: DOS Gaussian smearing ( No.1 )
Date: 2022/10/10 20:34
Name: Naoya Yamaguchi

Hi,

According to http://www.openmx-square.org/openmx_man3.9/node71.html ,
It corresponds to a in exp(-E^2/a^2), where E stands for energy.

Regards,
Naoya Yamaguchi
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Re: DOS Gaussian smearing ( No.2 )
Date: 2022/10/13 01:00
Name: Michele Amato  <michele.amato@u-psud.fr>

Thank you very much for your quick reply!

Cheers,
Michele
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Page: [1]

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