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Release of OpenMX Ver 3.9
Date: 2019/12/04 17:52
Name: T. Ozaki

Dear all,

I am pleased to inform all users that OpenMX Ver. 3.9 has been released on Dec. 3, 2019.

The new features in Ver. 3.9 are summarized at
http://www.openmx-square.org/whatsnew/whatsnew.html
http://www.openmx-square.org/openmx_man3.9/New_Features_OpenMX3.9.pdf

I would like to sincerely thank all of you who have contributed to the development
of OpenMX Ver. 3.9.

I hope that the new release will further stimulate our researches and collaborations
in the near future.

Thank you very much.

Best regards,

Taisuke Ozaki
ISSP, Univ. of Tokyo
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Re: Release of OpenMX Ver 3.9 ( No.1 )
Date: 2019/12/10 23:29
Name: Jhon W. Gonzalez

Many thanks to all the developers!

What's the difference between soft and hard pseudopotential?
What is the criteria for choosing one flavor or the other?

In the manual of the new version I found some minor typos.
In Table 1 http://www.openmx-square.org/openmx_man3.9/node27.html
* For E said Kr10.0-s1p1 / Kr10.0-s2p1d1 / Kr10.0-s2p2d1f1
* For Fe_PBE19S said Fe6.0H-s2p2d1 / Fe6.0H-s3p2d1 / Fe6.0H-s3p2d2f1

Jhon W. González
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Re: Release of OpenMX Ver 3.9 ( No.2 )
Date: 2019/12/11 21:33
Name: T. Ozaki

Hi,

>What's the difference between soft and hard pseudopotential?
>What is the criteria for choosing one flavor or the other?

Apparently, the hard pseudopotentials are more accurate than the soft ones.
So, you can use the hard ones, while you need to use the relatively higher cutoff
energy (scf.energycutoff).


>* For E said Kr10.0-s1p1 / Kr10.0-s2p1d1 / Kr10.0-s2p2d1f1

This is not the typo, since the specific PAO files are not provided for "E",
and any basis functions can be applied for "E".


>* For Fe_PBE19S said Fe6.0H-s2p2d1 / Fe6.0H-s3p2d1 / Fe6.0H-s3p2d2f1

Thank you for pointing out the typo.

Regards,

TO
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