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If I run wien2k in k-points parallel mode, there would have many |
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Answered by
jkarp314
Oct 11, 2021
Replies: 1 comment
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Hi, It's my understanding that this is not implemented and dmftproj doesn't work with parallel wien2k. If you only want single shot DFT+DMFT, you could run the DFT calculation in parallel to convergence, then use save_lapw to a new directory, run one more iteration in single mode in that directory and then call dmftproj. |
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Answer selected by
the-hampel
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Hi,
It's my understanding that this is not implemented and dmftproj doesn't work with parallel wien2k.
If you only want single shot DFT+DMFT, you could run the DFT calculation in parallel to convergence, then use save_lapw to a new directory, run one more iteration in single mode in that directory and then call dmftproj.