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stress tensor and band energy
Date: 2021/05/25 03:40
Name: Pavel Ondracka   <>

Dear OpenMX users,

I'm having issues finding the calculated stress tensor, the manual claims "When the keyword 'scf.stress.tensor' is switched on, you may find the gradient of the total energy with respect cell vectors in 'System.Name.out." however I've looked all over the .out file and there is nothing?

Also another question about energy convergence. I want the calculation to be converged with respect to the total energy. However the scf.criterion doesn't work with total energy but rather with the "band" energy which is, if I understand it correctly, a sum of eigenvalues (all or only occupied states)? How can I get some specific total energy convergence? Or is there something I'm missing here, i.e., is there some obvious relation between the total energy convergence and band energy convergence?
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Re: stress tensor and band energy ( No.1 )
Date: 2021/05/25 17:29
Name: Naoya Yamaguchi


You can get information of stress tensors from the standard output. I can't find the source code to put them into an out file.

OpenMX determines the total energy after the scf convergence of electronic systems, and the convergence is judged by not only the band energy but also the residual norm between the input and output charge densities.

Naoya Yamaguchi

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