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  • #168

Closed
Open
Opened Jul 27, 2018 by Stefan Rost@rostDeveloper

MoSe2+P diagonalisation fails during unfolding of bands

here are the files required for running - it only runs on a machine with large enough memory for example jureka.

I will describe a similar error (most likely the same), which can be easily reproduced with a silicon system in a separate issue (the starting density is in a zip file split into 3 files - due to size limit)

cdn_starting.zip.001 cdn_starting.zip.002 cdn_starting.zip.003 band_inp enpara inp.xml sym.out

Edited Jul 27, 2018 by Stefan Rost
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Reference: fleur/fleur#168