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  • #77

Closed
Open
Opened Mar 03, 2017 by Gregor Michalicek@michaMaintainer

Error in bravais_symm when inpgen is invoked with certain input

With the input

Na testcase

&input film=f/

1.0  0.0  0.0
0.0  1.0  0.0
0.0  0.0  1.0
8.11
1.0  1.0  10

19
11 0.0 0.0 0.0
11 0.5 0.5 0.05
11 0.5 0.5 -.05
11 0.0 0.0 0.10
11 0.0 0.0 -.10
11 0.5 0.5 0.15
11 0.5 0.5 -.15
11 0.0 0.0 0.20
11 0.0 0.0 -.20
11 0.5 0.5 0.25
11 0.5 0.5 -.25
11 0.0 0.0 0.30
11 0.0 0.0 -.30
11 0.5 0.5 0.35
11 0.5 0.5 -.35
11 0.0 0.0 0.40
11 0.0 0.0 -.40
11 0.5 0.5 0.45
11 0.5 0.5 -.45

inpgen throws the error:

 ******************juDFT-Error*****************
****Error message:n3>neig12
****Error occurred in subroutine:bravais_symm
 *********************************************

Replacing the 10 in the input by 9.99 leads to no problems in running inpgen.

This bug has to be fixed.

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New inpgen features
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New inpgen features
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Reference: fleur/fleur#77