[salmon-user:00281] questions about keyword of 'yn_out_rvf'

[三浦 遥斗]

Dear salmon users and developers

My name is Haruto Miura ,and I'm a graduate student in the school of Science and Engineering at Yamagata university.

I am trying to determine the magnitude of the force exerted on tantalum when electromagnetic waves are irradiated using 'yn_out_rvf' as shown in the following code. I believe that the force on the tantalum decreases as the atoms are positioned deeper into the film, and I was trying to confirm this with this option. However, with this option, I can only calculate the force on two tantalum atoms determined in the reduced coordinates. Am I misunderstanding the force for this option? If so, could you please explain the definition of the force that can be obtained using this option? Also, I would like to inquire about the determination method for 'nstate.

Best regards,

Haruto Miura.

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山形大学院 理工学研究科 情報・エレクトロニクス専攻

23522904　三浦　遥斗

t232...@st.yamagata-u.ac.jp

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[Yamada Shunsuke]

Dear Miura-san,

I fixed the bug of SALMON.

This latest version can generate force files for each macro point (SYSname_m/m******/SYSname_trj.xyz).

https://github.com/SALMON-TDDFT/SALMON2/archive/refs/heads/develop-2.0.0.zip

If transfer to SALMON v.1.2.1 troubles you, pls try this.

Sincerely,

Shunsuke Yamada

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差出人: 三浦 遥斗 <t232...@st.yamagata-u.ac.jp>
送信日時: 2024年1月30日 18:16
宛先: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
件名: [salmon-user:00283] Re: questions about keyword of 'yn_out_rvf'

 

Dear, Yamada-san

I appreciate your help and quick response. Thank you.

I'm planning to use SALMON v 1.2.1 for some calculations.

I would like to confirm one last thing.

Am I correct in understanding that the force calculated with this option is the force exerted on the substance when electromagnetic waves are irradiated onto it?

Best regards,

Haruto Miura.

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山形大学院 理工学研究科 情報・エレクトロニクス専攻

23522904　三浦　遥斗

t232...@st.yamagata-u.ac.jp

ーーーーーーーーーーーーーーーーーーーーーーーーーーー

2024年1月30日(火) 13:28 Yamada Shunsuke <yamada....@qst.go.jp>:

Dear Miura-san,

Sorry for the inconvenience. We confirmed that SALMON v2 cannot output force files properly with the multiscale mode.

We will fix this bug in next version. Thank you very much for reporting the bug.

For your calculations, we recommend the SALMON v 1.2.1.

This version can generate force files for each macro grid point with the multiscale mode.

If you encounter a problem again, pls ask us from this thread.

Sincerely,

Shunsuke Yamada 

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差出人: 三浦 遥斗 <t232...@st.yamagata-u.ac.jp>
送信日時: 2024年1月15日 23:18
宛先: salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
件名: [salmon-user:00281] questions about keyword of 'yn_out_rvf'