 Re: "scf.restart" before finishing the first calculation ( No.1 ) |
- Date: 2020/07/30 16:31
- Name: Naoya Yamaguchi
- Dear Maedeh,
>I was wondering if there is a way to restart the file to continue from the last SCF step before getting converged or finishing the first calculation?
I think that there is no way in the current implementation, but you can make OpenMX write the restart files by the on-the-fly control of SCF mixing parameters (http://www.openmx-square.org/openmx_man3.9/node42.html) even if the calculation is not finished. To manually finish the calculation, you can pass "scf.maxIter 1" through the function. But I believe that it is better to find the appropriate mixing parameters by adjusting them through many trials.
Regards,
Naoya Yamaguchi
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| Re: "scf.restart" before finishing the first calculation ( No.2 ) |
- Date: 2020/07/30 19:58
- Name: Maedeh <rasekh.maede@gmail.com>
- Dear Naoya,
Thanks for your help and suggestion.
So I should see what can I do.
Best regards,
Maedeh
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| Re: "scf.restart" before finishing the first calculation ( No.3 ) |
- Date: 2020/07/31 12:06
- Name: T. Ozaki
- Hi,
"On-the-fly control of SCF mixing parameters" can be a way to save the restart files.
Or if you insert the following lines in the SCF loop of DFT.c,
RestartFileDFT("write",MD_iter,&Uele,H,CntH,&etime);
MPI_Barrier(mpi_comm_level1);
you may be able to save the restart files every SCF iteration.
Regards,
TO
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| Re: "scf.restart" before finishing the first calculation ( No.4 ) |
- Date: 2020/08/01 18:29
- Name: Maedeh <rasekh.maede@gmail.com>
- Dear prof. Ozaki,
Thank you, I will try this option.
Best regards,
Maedeh
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"scf.restart" before finishing the first calculation