Hello GULP team,
In GULP manual, “If a shell model has been specified for a given atom in the species section, but the shells are omitted from the input for the structure then GULP will
attempt to add them automatically. When this happens, the shell be placed at the
same location as the core by default.” But when I do that, the result shows that it
only takes core coordinates into consideration,which makes my system not charge-neutral.
my version is 6.2.
I want to know the reason.Thanks in advance!
Xiaohan
It would help if you could post your input file please, otherwise it’s hard to guess what’s wrong.
Thanks,
Julian
Sorry,it was my carelessness.These are my input and output files.Thanks in advanced!
PZO_corrected.gin (2.8 KB)
output1.gin (841 Bytes)
Thanks for sharing your input. I’ve investigated and there was a couple of hiccups in the code for your case. If you want to patch your code then here are the fixes for version 6.1 that you are using:
- In setcfg.F90 at line 381: Insert a line below this (i.e. in the loop) which is:
ncf = i - In addshell.F90 at line 101: Change this line to:
lshellneeded = ((natspec(nshellspec)-ni).eq.maxele.and.(ntypi.eq.ntypspec(nshellspec).or.ntypspec(nshellspec).eq.0))
The shells will then be added. However, note that something is wrong with your 2nd structure in that the charges don’t quite add up correctly & so you’ll need to sort this out before you can run your input.
Regards,
Julian