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LEAPR gives error on negative iel value #121

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jortensi opened this issue Oct 28, 2020 · 1 comment
Open

LEAPR gives error on negative iel value #121

jortensi opened this issue Oct 28, 2020 · 1 comment

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@jortensi
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jortensi commented Oct 28, 2020

The leapr input files for H in ZrH include a -1 entry for iel (card 5)
.99917 20.478 1 -1/
but I get the error
[error] Encountered invalid value for iel
[info] Error while parsing line 6

.99917 20.478 1 -1/

 
[info] 
The iel argument is the coherent elastic option, which takes an
integer input between 0 and 6, inclusively. Normally, a value of
zero is appropriate, except for solid moderators. Six crystalline
materials are recognized, which are shown below (along with their
corresponding iel value).
 
----------------------
| 0 none (default)   |
| 1 graphite         |
| 2 beryllium        |
| 3 beryllium oxide  |
| 4 FCC aluminum     |
| 5 lead             |
| 6 BCC iron         |
----------------------

[tsl-HinZrH.leapr.txt](https://github.com/njoy/NJOY21/files/5455549/tsl-HinZrH.leapr.txt)
@ameliajo
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Hi, sorry I didn't know you were using NJOY21 (I thought you were using NJOY2016 on the email chain, for some reason). Go ahead and change iel to 0.

Negative values of iel were technically allowed for NJOY2016, so I didn't even think to change it in the input I pointed you towards. As you can see from the error message above, they are not supported for NJOY21.

If you were to take this input and run it through NJOY2016 (with iel=-1) and compare it to a run of NJOY2016 (with iel=0) you will find that the outputs are the same. The only difference right now is NJOY21 is smart enough to check.

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