 Re: Could not find ../DFT_DATA19/VPS/Gd_PBE19.vps ( No.1 ) |
- Date: 2022/01/08 22:05
- Name: Naoya Yamaguchi
- Hi,
To execute the calculation, you need to prepare Gd pseudopotentials and PAOs. For example, you can use ADPACK to prepare them.
http://www.openmx-square.org/adpack_man2.2/adpack2_2.html
Regards,
Naoya Yamaguchi
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| Re: Could not find ../DFT_DATA19/VPS/Gd_PBE19.vps ( No.2 ) |
- Date: 2022/01/08 22:34
- Name: Kylin <368666997@qq.com>
- Hi, Mr Naoya Yamaguchi
As you suggested, I need to learn to use ADPACK to prepare Gd pseudopotentials. I find there are already PAOs of Gd in <DFT_DATA19/PAO> provided by OpenMX. If the Gd pseudopotentials could also be provided by OpenMX, it would be much more convenient.
Thank you very much.
Regards,
Kylin
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| Re: Could not find ../DFT_DATA19/VPS/Gd_PBE19.vps ( No.3 ) |
- Date: 2022/01/09 00:42
- Name: Naoya Yamaguchi
- Dear Kylin,
I don't know where it is.
If you found the PAO, I wonder if you can generate the VPS from the input for the VPS based on the PAO input by executing the ADPACK.
You can compare some vps file with the corresponding pao file in terms of the input keyword to prepare the VPS input for the ADPACK.
In this case, you don't need to adjust the parameters for the ADPACK.
Regards,
Naoya Yamaguchi
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Could not find ../DFT_DATA19/VPS/Gd_PBE19.vps