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could read old density matrix data and continue scf as the DM.UseSaveDM inside siesta?
Date: 2024/04/11 16:33
Name: berlin

can we set openMX continue scf bese on an old-saved density matrix (or Hamiltonian)? Just like what does it inside siesta by `DM.UseSaveDM`.

I searched inside the openmx manual, however, not found.
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Re: could read old density matrix data and continue scf as the DM.UseSaveDM inside siesta? ( No.1 )
Date: 2024/04/13 16:10
Name: Yung-Ting Lee

When the keyword 'scf.restart' is switched on, restart files (e.g. *_rst folder) will be used as the input Hamiltonian or charge density in the next calculation.

Keyword: "scf.restart  on"

Reference: https://www.openmx-square.org/openmx_man3.8/node46.html

Best regards,
YT Lee
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Re: could read old density matrix data and continue scf as the DM.UseSaveDM inside siesta? ( No.2 )
Date: 2024/07/29 04:04
Name: Ripeng Luo  <ripeng.luo@gmail.com>

Hi Dr. Lee,

I am trying to restart a calculation for computing the bandstructure with charge density of my choice. This is similar to nscf calculation in VASP. But I am not sure what _rst folder contains. Can I modify one of them to include the charge density I want?

I'll appreciate it if you can give me some insights.
Best,
Ripeng
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