Apparent bug handling alternative space group settings

GULP
1

Dear Julian and all,

I believe I’ve encountered a small bug whereby non-standard settings of space group 38, Amm2, are interpreted as settings of space group 35, Cmm2.

I think this can be fixed by a very small patch in initial.F90:

1615,1616c1615,1616
<   altgnam(2,35)  = 'C 2 M M'
<   altgnam(3,35)  = 'C M 2 M'
---
>   altgnam(2,35)  = 'A 2 M M'
>   altgnam(3,35)  = 'B M 2 M'

As far as I can tell, thereafter the clever automatic generation of the relevant axis permutations seems to do the right thing, though this would certainly be worth further testing!

Many thanks and best wishes as always

Anthony

2

Dear Anthony,
You are quite correct, so thanks for pointing this out. I’ve made the correction for 6.4 that will be released later this year and will try to post a patched version of 6.3 asap.
Best regards,
Julian

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