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  • #49

Closed
Open
Opened Sep 12, 2016 by Jens Bröder@broederDeveloper

Inpgen robustness, bug? bzone4

After running the inpgen on all delta bulk structures from the periodic table, with the current version.

There is still a problem with Sulfur.

The delta inp file works fine. S_delta_inp out inp.xml But the aiida inp file with the Bravais matrix (same as in out file and inp.xml file of delta_inp file calculation) fails. aiida.in out shell.out From the output I have no clue, why this happens.

 ******************juDFT-Error*****************
****Error message:bzone4
****Error occurred in subroutine:brzone
 *********************************************

juDFT-STOPPED
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Reference: fleur/fleur#49